Showing NP-Card for 3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+ (NP0030117) (2024)

Record InformationVersion1.0Created at2021-06-19 21:33:36 UTCUpdated at2021-06-29 23:57:54 UTC NP-MRD IDNP0030117Secondary Accession NumbersNoneNatural Product IdentificationCommon Name3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+Provided ByJEOL Database

Description 3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+ is found in Bersama engleriana. It was first documented in 2006 (Tapondjou, A.L., et al.).Structure

MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

 Mrv1652306192123333D 143150 0 0 0 0 999 V2000 6.5682 -6.8800 6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -7.0783 5.7864 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1144 -7.2277 6.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -8.3372 4.9094 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2038 -8.5602 3.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8417 -7.3478 3.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4019 -7.6293 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -7.3174 3.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -8.3820 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -7.2558 1.8823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5424 -6.0308 0.9808 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5977 -4.6477 1.7096 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0667 -4.3931 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -4.8197 2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -4.1088 3.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -3.1565 2.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5813 -3.2406 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0528 -2.0020 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2985 -2.3150 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -1.8123 -0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0360 -0.5500 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6672 0.7155 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1605 1.8332 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6297 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9606 1.8958 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.6568 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1235 1.7671 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 1.1312 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 1.7102 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 3.9029 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1800 4.7237 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 4.7274 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6200 5.6733 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 7.0291 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6310 7.1223 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 8.4436 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7627 8.3605 1.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2574 7.4979 2.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 9.4418 -0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4856 9.1273 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 9.3958 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7159 10.2164 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 7.9657 -2.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8690 8.0655 -3.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 7.0105 -4.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4834 6.5429 -4.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 5.4598 -5.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1494 5.0225 -5.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4646 4.6527 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 5.8970 -6.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6387 4.8182 -7.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 6.4858 -6.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4092 7.0464 -7.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 7.5725 -5.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 8.0221 -5.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 3.8409 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 4.6090 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.6545 -0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8022 1.8787 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8388 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.6788 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2703 -0.8205 0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7296 -2.0328 1.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1559 -3.4099 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -3.7171 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -6.0115 3.8876 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0386 -5.8548 4.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7652 -7.7336 7.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -6.7739 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -5.9800 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -8.0858 7.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -7.3761 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -6.3358 7.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -8.2682 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -9.2242 5.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -8.8454 4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -9.4380 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -8.4953 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -7.2412 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -8.1570 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1506 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -6.0747 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -3.6444 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -4.0451 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -5.2907 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -4.2903 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -2.1576 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -3.3842 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -4.1586 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.9193 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9042 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.3930 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -1.7268 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.6919 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.4794 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -0.6097 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.8330 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.9599 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 2.9182 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 1.1274 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 3.6226 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 5.5500 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 5.2694 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 7.2735 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 8.7175 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 9.3446 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 7.9471 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 6.6059 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 10.4571 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 9.6561 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 9.8409 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 9.9482 -3.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 7.6245 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 6.1824 -3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 4.6204 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 5.8416 -5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 4.1640 -5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 5.3840 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 6.6628 -6.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 4.0725 -7.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 5.6947 -6.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 6.4252 -8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 8.4463 -5.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 8.1963 -6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 3.5126 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 3.9736 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.8000 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 1.9784 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.8172 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.6753 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 0.1775 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.8595 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.5598 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 0.0638 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.8567 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.0374 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -1.8542 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -4.0613 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -2.8514 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.4922 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -6.0348 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -4.9571 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -5.6818 4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 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3D MOL for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

 RDKit 3D143150 0 0 0 0 0 0 0 0999 V2000 6.5682 -6.8800 6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -7.0783 5.7864 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1144 -7.2277 6.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -8.3372 4.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -8.5602 3.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.3478 3.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4019 -7.6293 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -7.3174 3.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -8.3820 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -7.2558 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -6.0308 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -4.6477 1.7096 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0667 -4.3931 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -4.8197 2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -4.1088 3.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -3.1565 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -3.2406 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0528 -2.0020 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2985 -2.3150 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -1.8123 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.5500 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 0.7155 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1605 1.8332 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6297 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9606 1.8958 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.6568 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1235 1.7671 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 1.1312 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 1.7102 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 3.9029 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1800 4.7237 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 4.7274 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6200 5.6733 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 7.0291 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6310 7.1223 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 8.4436 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7627 8.3605 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 7.4979 2.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 9.4418 -0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4856 9.1273 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 9.3958 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7159 10.2164 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 7.9657 -2.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8690 8.0655 -3.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 7.0105 -4.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4834 6.5429 -4.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 5.4598 -5.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1494 5.0225 -5.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 4.6527 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 5.8970 -6.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6387 4.8182 -7.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 6.4858 -6.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4092 7.0464 -7.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 7.5725 -5.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 8.0221 -5.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 3.8409 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 4.6090 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.6545 -0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8022 1.8787 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8388 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.6788 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2703 -0.8205 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -2.0328 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -3.4099 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -3.7171 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -6.0115 3.8876 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0386 -5.8548 4.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 -7.7336 7.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -6.7739 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -5.9800 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -8.0858 7.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -7.3761 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -6.3358 7.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -8.2682 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -9.2242 5.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -8.8454 4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -9.4380 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -8.4953 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -7.2412 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -8.1570 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1506 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -6.0747 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -3.6444 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -4.0451 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -5.2907 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -4.2903 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -2.1576 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -3.3842 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -4.1586 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.9193 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9042 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.3930 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -1.7268 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.6919 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.4794 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -0.6097 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.8330 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.9599 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 2.9182 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 1.1274 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 3.6226 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 5.5500 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 5.2694 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 7.2735 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 8.7175 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 9.3446 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 7.9471 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 6.6059 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 10.4571 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 9.6561 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 9.8409 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 9.9482 -3.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 7.6245 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 6.1824 -3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 4.6204 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 5.8416 -5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 4.1640 -5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 5.3840 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 6.6628 -6.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 4.0725 -7.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 5.6947 -6.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 6.4252 -8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 8.4463 -5.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 8.1963 -6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 3.5126 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 3.9736 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.8000 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 1.9784 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.8172 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.6753 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 0.1775 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.8595 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.5598 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 0.0638 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.8567 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.0374 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -1.8542 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -4.0613 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -2.8514 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.4922 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -6.0348 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -4.9571 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -5.6818 4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 63 64 1 0 64 65 1 6 17 64 1 0 6 7 1 6 21 20 1 0 17 16 1 0 7 8 2 0 64 12 1 0 34 43 1 0 43 41 1 0 41 39 1 0 39 36 1 0 36 35 1 0 35 34 1 0 39 40 1 0 32 56 1 0 56 24 1 0 24 25 1 0 25 26 1 0 26 30 1 0 30 32 1 0 24 23 1 0 27 29 1 0 66 6 1 0 41 42 1 0 43 44 1 0 14 15 2 0 15 16 1 0 14 12 1 0 66 67 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 67 1 0 22 58 1 0 7 9 1 0 58 61 1 0 2 1 1 1 18 20 1 0 2 3 1 0 18 61 1 0 56 57 1 0 14 66 1 0 12 11 1 0 11 10 1 0 10 6 1 0 22 23 1 0 21 22 1 0 12 13 1 1 58 59 1 1 18 17 1 0 58 60 1 0 52 54 1 0 54 45 1 0 45 46 1 0 46 47 1 0 47 50 1 0 50 52 1 0 45 44 1 0 54 55 1 0 61 62 1 0 48 49 1 0 62 63 1 0 27 28 2 0 18 19 1 6 37 38 1 0 36 37 1 0 34 33 1 0 26 27 1 0 30 31 1 0 32 33 1 0 52 53 1 0 50 51 1 0 47 48 1 0 40110 1 0 34104 1 1 39109 1 1 41111 1 1 42112 1 0 43113 1 6 37106 1 0 37107 1 0 36105 1 1 21 95 1 0 21 96 1 0 22 97 1 1 20 93 1 0 20 94 1 0 61133 1 1 62134 1 0 62135 1 0 63136 1 0 63137 1 0 17 89 1 6 15 86 1 0 16 87 1 0 16 88 1 0 11 81 1 0 11 82 1 0 10 79 1 0 10 80 1 0 13 83 1 0 13 84 1 0 13 85 1 0 59127 1 0 59128 1 0 59129 1 0 60130 1 0 60131 1 0 60132 1 0 19 90 1 0 19 91 1 0 19 92 1 0 65138 1 0 65139 1 0 65140 1 0 32103 1 1 31102 1 0 30101 1 6 24 98 1 1 56125 1 6 26 99 1 1 29100 1 0 66141 1 1 5 76 1 0 5 77 1 0 4 74 1 0 4 75 1 0 67142 1 0 67143 1 0 9 78 1 0 1 68 1 0 1 69 1 0 1 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 57126 1 0 53122 1 0 52121 1 1 51120 1 0 50119 1 6 45114 1 1 54123 1 6 55124 1 0 48116 1 0 48117 1 0 47115 1 1 49118 1 0 38108 1 0M END

Download

3D SDF for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

 Mrv1652306192123333D 143150 0 0 0 0 999 V2000 6.5682 -6.8800 6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -7.0783 5.7864 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1144 -7.2277 6.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -8.3372 4.9094 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2038 -8.5602 3.9834 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8417 -7.3478 3.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4019 -7.6293 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -7.3174 3.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -8.3820 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -7.2558 1.8823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5424 -6.0308 0.9808 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5977 -4.6477 1.7096 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0667 -4.3931 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -4.8197 2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -4.1088 3.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -3.1565 2.0822 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5813 -3.2406 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0528 -2.0020 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2985 -2.3150 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -1.8123 -0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0360 -0.5500 -0.7518 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6672 0.7155 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1605 1.8332 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6297 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9606 1.8958 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.6568 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1235 1.7671 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 1.1312 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 1.7102 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 3.9029 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1800 4.7237 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 4.7274 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6200 5.6733 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 7.0291 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6310 7.1223 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 8.4436 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7627 8.3605 1.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2574 7.4979 2.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 9.4418 -0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4856 9.1273 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 9.3958 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7159 10.2164 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 7.9657 -2.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8690 8.0655 -3.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 7.0105 -4.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4834 6.5429 -4.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 5.4598 -5.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1494 5.0225 -5.0395 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4646 4.6527 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 5.8970 -6.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6387 4.8182 -7.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 6.4858 -6.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4092 7.0464 -7.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 7.5725 -5.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 8.0221 -5.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 3.8409 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 4.6090 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.6545 -0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8022 1.8787 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8388 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.6788 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2703 -0.8205 0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7296 -2.0328 1.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1559 -3.4099 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -3.7171 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -6.0115 3.8876 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0386 -5.8548 4.8717 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7652 -7.7336 7.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -6.7739 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -5.9800 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -8.0858 7.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -7.3761 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -6.3358 7.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -8.2682 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -9.2242 5.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -8.8454 4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -9.4380 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -8.4953 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -7.2412 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -8.1570 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1506 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -6.0747 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -3.6444 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -4.0451 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -5.2907 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -4.2903 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -2.1576 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -3.3842 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -4.1586 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.9193 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9042 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.3930 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -1.7268 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.6919 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.4794 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -0.6097 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.8330 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.9599 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 2.9182 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 1.1274 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 3.6226 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 5.5500 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 5.2694 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 7.2735 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 8.7175 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 9.3446 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 7.9471 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 6.6059 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 10.4571 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 9.6561 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 9.8409 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 9.9482 -3.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 7.6245 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 6.1824 -3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 4.6204 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 5.8416 -5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 4.1640 -5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 5.3840 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 6.6628 -6.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 4.0725 -7.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 5.6947 -6.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 6.4252 -8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 8.4463 -5.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 8.1963 -6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 3.5126 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 3.9736 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.8000 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 1.9784 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.8172 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.6753 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 0.1775 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.8595 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.5598 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 0.0638 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.8567 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.0374 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -1.8542 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -4.0613 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -2.8514 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.4922 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -6.0348 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -4.9571 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -5.6818 4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 63 64 1 0 0 0 0 64 65 1 6 0 0 0 17 64 1 0 0 0 0 6 7 1 6 0 0 0 21 20 1 0 0 0 0 17 16 1 0 0 0 0 7 8 2 0 0 0 0 64 12 1 0 0 0 0 34 43 1 0 0 0 0 43 41 1 0 0 0 0 41 39 1 0 0 0 0 39 36 1 0 0 0 0 36 35 1 0 0 0 0 35 34 1 0 0 0 0 39 40 1 0 0 0 0 32 56 1 0 0 0 0 56 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 30 32 1 0 0 0 0 24 23 1 0 0 0 0 27 29 1 0 0 0 0 66 6 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 12 1 0 0 0 0 66 67 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 2 67 1 0 0 0 0 22 58 1 0 0 0 0 7 9 1 0 0 0 0 58 61 1 0 0 0 0 2 1 1 1 0 0 0 18 20 1 0 0 0 0 2 3 1 0 0 0 0 18 61 1 0 0 0 0 56 57 1 0 0 0 0 14 66 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 6 1 0 0 0 0 22 23 1 0 0 0 0 21 22 1 0 0 0 0 12 13 1 1 0 0 0 58 59 1 1 0 0 0 18 17 1 0 0 0 0 58 60 1 0 0 0 0 52 54 1 0 0 0 0 54 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 50 1 0 0 0 0 50 52 1 0 0 0 0 45 44 1 0 0 0 0 54 55 1 0 0 0 0 61 62 1 0 0 0 0 48 49 1 0 0 0 0 62 63 1 0 0 0 0 27 28 2 0 0 0 0 18 19 1 6 0 0 0 37 38 1 0 0 0 0 36 37 1 0 0 0 0 34 33 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 52 53 1 0 0 0 0 50 51 1 0 0 0 0 47 48 1 0 0 0 0 40110 1 0 0 0 0 34104 1 1 0 0 0 39109 1 1 0 0 0 41111 1 1 0 0 0 42112 1 0 0 0 0 43113 1 6 0 0 0 37106 1 0 0 0 0 37107 1 0 0 0 0 36105 1 1 0 0 0 21 95 1 0 0 0 0 21 96 1 0 0 0 0 22 97 1 1 0 0 0 20 93 1 0 0 0 0 20 94 1 0 0 0 0 61133 1 1 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 63137 1 0 0 0 0 17 89 1 6 0 0 0 15 86 1 0 0 0 0 16 87 1 0 0 0 0 16 88 1 0 0 0 0 11 81 1 0 0 0 0 11 82 1 0 0 0 0 10 79 1 0 0 0 0 10 80 1 0 0 0 0 13 83 1 0 0 0 0 13 84 1 0 0 0 0 13 85 1 0 0 0 0 59127 1 0 0 0 0 59128 1 0 0 0 0 59129 1 0 0 0 0 60130 1 0 0 0 0 60131 1 0 0 0 0 60132 1 0 0 0 0 19 90 1 0 0 0 0 19 91 1 0 0 0 0 19 92 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 65140 1 0 0 0 0 32103 1 1 0 0 0 31102 1 0 0 0 0 30101 1 6 0 0 0 24 98 1 1 0 0 0 56125 1 6 0 0 0 26 99 1 1 0 0 0 29100 1 0 0 0 0 66141 1 1 0 0 0 5 76 1 0 0 0 0 5 77 1 0 0 0 0 4 74 1 0 0 0 0 4 75 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 9 78 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 3 73 1 0 0 0 0 57126 1 0 0 0 0 53122 1 0 0 0 0 52121 1 1 0 0 0 51120 1 0 0 0 0 50119 1 6 0 0 0 45114 1 1 0 0 0 54123 1 6 0 0 0 55124 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 47115 1 1 0 0 0 49118 1 0 0 0 0 38108 1 0 0 0 0M END> <DATABASE_ID>NP0030117> <DATABASE_NAME>NP-MRD> <SMILES>[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]> <INCHI_IDENTIFIER>InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-40-34(57)35(33(56)36(66-40)38(58)59)65-41-37(31(54)29(52)24(20-50)63-41)67-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35-,36-,37+,39-,40+,41-,45-,46+,47+,48-/m0/s1> <INCHI_KEY>PJKLMIRFGITGTM-DTQGRKGESA-N> <FORMULA>C48H76O19> <MOLECULAR_WEIGHT>957.117> <EXACT_MASS>956.498080227> <JCHEM_ACCEPTOR_COUNT>19> <JCHEM_ATOM_COUNT>143> <JCHEM_AVERAGE_POLARIZABILITY>102.54557908005155> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>11> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid> <ALOGPS_LOGP>2.21> <JCHEM_LOGP>1.6026010343333343> <ALOGPS_LOGS>-3.70> <JCHEM_MDDR_LIKE_RULE>1> <JCHEM_NUMBER_OF_RINGS>8> <JCHEM_PHYSIOLOGICAL_CHARGE>-2> <JCHEM_PKA>4.761932419833052> <JCHEM_PKA_STRONGEST_ACIDIC>3.3449847589578927> <JCHEM_PKA_STRONGEST_BASIC>-3.678622842890742> <JCHEM_POLAR_SURFACE_AREA>312.05> <JCHEM_REFRACTIVITY>230.73180000000008> <JCHEM_ROTATABLE_BOND_COUNT>10> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>1.93e-01 g/l> <JCHEM_TRADITIONAL_IUPAC>(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid> <JCHEM_VEBER_RULE>0$$$$

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3D-SDF for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

 RDKit 3D143150 0 0 0 0 0 0 0 0999 V2000 6.5682 -6.8800 6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -7.0783 5.7864 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1144 -7.2277 6.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -8.3372 4.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -8.5602 3.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.3478 3.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4019 -7.6293 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -7.3174 3.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -8.3820 1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 -7.2558 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -6.0308 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -4.6477 1.7096 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0667 -4.3931 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -4.8197 2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -4.1088 3.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -3.1565 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -3.2406 0.6469 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0528 -2.0020 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2985 -2.3150 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -1.8123 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.5500 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 0.7155 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1605 1.8332 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6297 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9606 1.8958 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.6568 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1235 1.7671 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 1.1312 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 1.7102 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 3.9029 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1800 4.7237 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 4.7274 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6200 5.6733 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 7.0291 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6310 7.1223 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 8.4436 0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7627 8.3605 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 7.4979 2.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 9.4418 -0.5366 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4856 9.1273 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 9.3958 -1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7159 10.2164 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 7.9657 -2.2184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8690 8.0655 -3.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 7.0105 -4.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4834 6.5429 -4.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 5.4598 -5.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1494 5.0225 -5.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 4.6527 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 5.8970 -6.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6387 4.8182 -7.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 6.4858 -6.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4092 7.0464 -7.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 7.5725 -5.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6296 8.0221 -5.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 3.8409 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0979 4.6090 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.6545 -0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8022 1.8787 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 0.8388 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -0.6788 0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2703 -0.8205 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -2.0328 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -3.4099 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -3.7171 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -6.0115 3.8876 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0386 -5.8548 4.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 -7.7336 7.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -6.7739 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -5.9800 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -8.0858 7.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -7.3761 6.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -6.3358 7.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -8.2682 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -9.2242 5.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -8.8454 4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -9.4380 3.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -8.4953 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 -7.2412 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 -8.1570 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -6.1506 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -6.0747 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -3.6444 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -4.0451 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -5.2907 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -4.2903 3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -2.1576 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -3.3842 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -4.1586 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.9193 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9042 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -3.3930 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -1.7268 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.6919 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.4794 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -0.6097 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.8330 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.9599 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 2.9182 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 1.1274 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 3.6226 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 5.5500 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 5.2694 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 7.2735 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 8.7175 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 9.3446 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 7.9471 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 6.6059 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 10.4571 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 9.6561 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 9.8409 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 9.9482 -3.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 7.6245 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 6.1824 -3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 4.6204 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 5.8416 -5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 4.1640 -5.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 5.3840 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 6.6628 -6.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 4.0725 -7.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 5.6947 -6.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 6.4252 -8.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 8.4463 -5.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 8.1963 -6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 3.5126 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 3.9736 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 1.8000 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 1.9784 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.8172 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 0.6753 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 0.1775 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.8595 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.5598 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 0.0638 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.8567 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -2.0374 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -1.8542 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -4.0613 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -2.8514 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.4922 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -6.0348 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -4.9571 5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -5.6818 4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 63 64 1 0 64 65 1 6 17 64 1 0 6 7 1 6 21 20 1 0 17 16 1 0 7 8 2 0 64 12 1 0 34 43 1 0 43 41 1 0 41 39 1 0 39 36 1 0 36 35 1 0 35 34 1 0 39 40 1 0 32 56 1 0 56 24 1 0 24 25 1 0 25 26 1 0 26 30 1 0 30 32 1 0 24 23 1 0 27 29 1 0 66 6 1 0 41 42 1 0 43 44 1 0 14 15 2 0 15 16 1 0 14 12 1 0 66 67 1 0 6 5 1 0 5 4 1 0 4 2 1 0 2 67 1 0 22 58 1 0 7 9 1 0 58 61 1 0 2 1 1 1 18 20 1 0 2 3 1 0 18 61 1 0 56 57 1 0 14 66 1 0 12 11 1 0 11 10 1 0 10 6 1 0 22 23 1 0 21 22 1 0 12 13 1 1 58 59 1 1 18 17 1 0 58 60 1 0 52 54 1 0 54 45 1 0 45 46 1 0 46 47 1 0 47 50 1 0 50 52 1 0 45 44 1 0 54 55 1 0 61 62 1 0 48 49 1 0 62 63 1 0 27 28 2 0 18 19 1 6 37 38 1 0 36 37 1 0 34 33 1 0 26 27 1 0 30 31 1 0 32 33 1 0 52 53 1 0 50 51 1 0 47 48 1 0 40110 1 0 34104 1 1 39109 1 1 41111 1 1 42112 1 0 43113 1 6 37106 1 0 37107 1 0 36105 1 1 21 95 1 0 21 96 1 0 22 97 1 1 20 93 1 0 20 94 1 0 61133 1 1 62134 1 0 62135 1 0 63136 1 0 63137 1 0 17 89 1 6 15 86 1 0 16 87 1 0 16 88 1 0 11 81 1 0 11 82 1 0 10 79 1 0 10 80 1 0 13 83 1 0 13 84 1 0 13 85 1 0 59127 1 0 59128 1 0 59129 1 0 60130 1 0 60131 1 0 60132 1 0 19 90 1 0 19 91 1 0 19 92 1 0 65138 1 0 65139 1 0 65140 1 0 32103 1 1 31102 1 0 30101 1 6 24 98 1 1 56125 1 6 26 99 1 1 29100 1 0 66141 1 1 5 76 1 0 5 77 1 0 4 74 1 0 4 75 1 0 67142 1 0 67143 1 0 9 78 1 0 1 68 1 0 1 69 1 0 1 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 57126 1 0 53122 1 0 52121 1 1 51120 1 0 50119 1 6 45114 1 1 54123 1 6 55124 1 0 48116 1 0 48117 1 0 47115 1 1 49118 1 0 38108 1 0M END

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PDB for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

HEADER PROTEIN 19-JUN-21 NONETITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 6.568 -6.880 6.578 0.00 0.00 C+0HETATM 2 C UNK 0 5.260 -7.078 5.786 0.00 0.00 C+0HETATM 3 C UNK 0 4.114 -7.228 6.805 0.00 0.00 C+0HETATM 4 C UNK 0 5.397 -8.337 4.909 0.00 0.00 C+0HETATM 5 C UNK 0 4.204 -8.560 3.983 0.00 0.00 C+0HETATM 6 C UNK 0 3.842 -7.348 3.090 0.00 0.00 C+0HETATM 7 C UNK 0 2.402 -7.629 2.626 0.00 0.00 C+0HETATM 8 O UNK 0 1.372 -7.317 3.205 0.00 0.00 O+0HETATM 9 O UNK 0 2.318 -8.382 1.511 0.00 0.00 O+0HETATM 10 C UNK 0 4.802 -7.256 1.882 0.00 0.00 C+0HETATM 11 C UNK 0 4.542 -6.031 0.981 0.00 0.00 C+0HETATM 12 C UNK 0 4.598 -4.648 1.710 0.00 0.00 C+0HETATM 13 C UNK 0 6.067 -4.393 2.152 0.00 0.00 C+0HETATM 14 C UNK 0 3.676 -4.820 2.929 0.00 0.00 C+0HETATM 15 C UNK 0 2.549 -4.109 3.073 0.00 0.00 C+0HETATM 16 C UNK 0 1.994 -3.156 2.082 0.00 0.00 C+0HETATM 17 C UNK 0 2.581 -3.241 0.647 0.00 0.00 C+0HETATM 18 C UNK 0 2.053 -2.002 -0.236 0.00 0.00 C+0HETATM 19 C UNK 0 2.299 -2.315 -1.736 0.00 0.00 C+0HETATM 20 C UNK 0 0.510 -1.812 -0.081 0.00 0.00 C+0HETATM 21 C UNK 0 -0.036 -0.550 -0.752 0.00 0.00 C+0HETATM 22 C UNK 0 0.667 0.716 -0.254 0.00 0.00 C+0HETATM 23 O UNK 0 0.161 1.833 -0.994 0.00 0.00 O+0HETATM 24 C UNK 0 -0.780 2.630 -0.265 0.00 0.00 C+0HETATM 25 O UNK 0 -1.961 1.896 0.009 0.00 0.00 O+0HETATM 26 C UNK 0 -2.911 2.657 0.759 0.00 0.00 C+0HETATM 27 C UNK 0 -4.123 1.767 0.992 0.00 0.00 C+0HETATM 28 O UNK 0 -4.739 1.131 0.149 0.00 0.00 O+0HETATM 29 O UNK 0 -4.497 1.710 2.289 0.00 0.00 O+0HETATM 30 C UNK 0 -3.365 3.903 -0.008 0.00 0.00 C+0HETATM 31 O UNK 0 -4.180 4.724 0.843 0.00 0.00 O+0HETATM 32 C UNK 0 -2.158 4.727 -0.498 0.00 0.00 C+0HETATM 33 O UNK 0 -2.620 5.673 -1.491 0.00 0.00 O+0HETATM 34 C UNK 0 -2.633 7.029 -1.030 0.00 0.00 C+0HETATM 35 O UNK 0 -3.631 7.122 -0.016 0.00 0.00 O+0HETATM 36 C UNK 0 -3.747 8.444 0.542 0.00 0.00 C+0HETATM 37 C UNK 0 -4.763 8.361 1.685 0.00 0.00 C+0HETATM 38 O UNK 0 -4.257 7.498 2.708 0.00 0.00 O+0HETATM 39 C UNK 0 -4.175 9.442 -0.537 0.00 0.00 C+0HETATM 40 O UNK 0 -5.486 9.127 -1.028 0.00 0.00 O+0HETATM 41 C UNK 0 -3.191 9.396 -1.705 0.00 0.00 C+0HETATM 42 O UNK 0 -3.716 10.216 -2.766 0.00 0.00 O+0HETATM 43 C UNK 0 -2.962 7.966 -2.218 0.00 0.00 C+0HETATM 44 O UNK 0 -1.869 8.066 -3.154 0.00 0.00 O+0HETATM 45 C UNK 0 -1.832 7.011 -4.115 0.00 0.00 C+0HETATM 46 O UNK 0 -0.483 6.543 -4.186 0.00 0.00 O+0HETATM 47 C UNK 0 -0.318 5.460 -5.114 0.00 0.00 C+0HETATM 48 C UNK 0 1.149 5.022 -5.040 0.00 0.00 C+0HETATM 49 O UNK 0 1.465 4.653 -3.696 0.00 0.00 O+0HETATM 50 C UNK 0 -0.698 5.897 -6.535 0.00 0.00 C+0HETATM 51 O UNK 0 -0.639 4.818 -7.473 0.00 0.00 O+0HETATM 52 C UNK 0 -2.112 6.486 -6.546 0.00 0.00 C+0HETATM 53 O UNK 0 -2.409 7.046 -7.834 0.00 0.00 O+0HETATM 54 C UNK 0 -2.266 7.572 -5.482 0.00 0.00 C+0HETATM 55 O UNK 0 -3.630 8.022 -5.460 0.00 0.00 O+0HETATM 56 C UNK 0 -1.098 3.841 -1.153 0.00 0.00 C+0HETATM 57 O UNK 0 0.098 4.609 -1.374 0.00 0.00 O+0HETATM 58 C UNK 0 2.223 0.655 -0.404 0.00 0.00 C+0HETATM 59 C UNK 0 2.802 1.879 0.361 0.00 0.00 C+0HETATM 60 C UNK 0 2.656 0.839 -1.874 0.00 0.00 C+0HETATM 61 C UNK 0 2.740 -0.679 0.264 0.00 0.00 C+0HETATM 62 C UNK 0 4.270 -0.821 0.340 0.00 0.00 C+0HETATM 63 C UNK 0 4.730 -2.033 1.171 0.00 0.00 C+0HETATM 64 C UNK 0 4.156 -3.410 0.707 0.00 0.00 C+0HETATM 65 C UNK 0 4.771 -3.717 -0.691 0.00 0.00 C+0HETATM 66 C UNK 0 3.862 -6.011 3.888 0.00 0.00 C+0HETATM 67 C UNK 0 5.039 -5.855 4.872 0.00 0.00 C+0HETATM 68 H UNK 0 6.765 -7.734 7.237 0.00 0.00 H+0HETATM 69 H UNK 0 7.429 -6.774 5.908 0.00 0.00 H+0HETATM 70 H UNK 0 6.520 -5.980 7.202 0.00 0.00 H+0HETATM 71 H UNK 0 4.288 -8.086 7.464 0.00 0.00 H+0HETATM 72 H UNK 0 3.141 -7.376 6.329 0.00 0.00 H+0HETATM 73 H UNK 0 4.035 -6.336 7.437 0.00 0.00 H+0HETATM 74 H UNK 0 6.309 -8.268 4.302 0.00 0.00 H+0HETATM 75 H UNK 0 5.523 -9.224 5.543 0.00 0.00 H+0HETATM 76 H UNK 0 3.339 -8.845 4.596 0.00 0.00 H+0HETATM 77 H UNK 0 4.405 -9.438 3.354 0.00 0.00 H+0HETATM 78 H UNK 0 1.353 -8.495 1.383 0.00 0.00 H+0HETATM 79 H UNK 0 5.840 -7.241 2.230 0.00 0.00 H+0HETATM 80 H UNK 0 4.730 -8.157 1.260 0.00 0.00 H+0HETATM 81 H UNK 0 3.566 -6.151 0.494 0.00 0.00 H+0HETATM 82 H UNK 0 5.293 -6.075 0.183 0.00 0.00 H+0HETATM 83 H UNK 0 6.121 -3.644 2.950 0.00 0.00 H+0HETATM 84 H UNK 0 6.693 -4.045 1.325 0.00 0.00 H+0HETATM 85 H UNK 0 6.577 -5.291 2.502 0.00 0.00 H+0HETATM 86 H UNK 0 1.898 -4.290 3.929 0.00 0.00 H+0HETATM 87 H UNK 0 2.082 -2.158 2.516 0.00 0.00 H+0HETATM 88 H UNK 0 0.923 -3.384 2.025 0.00 0.00 H+0HETATM 89 H UNK 0 2.172 -4.159 0.201 0.00 0.00 H+0HETATM 90 H UNK 0 3.245 -1.919 -2.105 0.00 0.00 H+0HETATM 91 H UNK 0 1.532 -1.904 -2.396 0.00 0.00 H+0HETATM 92 H UNK 0 2.271 -3.393 -1.927 0.00 0.00 H+0HETATM 93 H UNK 0 0.233 -1.727 0.975 0.00 0.00 H+0HETATM 94 H UNK 0 -0.017 -2.692 -0.471 0.00 0.00 H+0HETATM 95 H UNK 0 -1.109 -0.479 -0.535 0.00 0.00 H+0HETATM 96 H UNK 0 0.012 -0.610 -1.844 0.00 0.00 H+0HETATM 97 H UNK 0 0.434 0.833 0.814 0.00 0.00 H+0HETATM 98 H UNK 0 -0.302 2.960 0.668 0.00 0.00 H+0HETATM 99 H UNK 0 -2.478 2.918 1.733 0.00 0.00 H+0HETATM 100 H UNK 0 -5.285 1.127 2.281 0.00 0.00 H+0HETATM 101 H UNK 0 -3.984 3.623 -0.870 0.00 0.00 H+0HETATM 102 H UNK 0 -4.342 5.550 0.334 0.00 0.00 H+0HETATM 103 H UNK 0 -1.707 5.269 0.344 0.00 0.00 H+0HETATM 104 H UNK 0 -1.643 7.274 -0.625 0.00 0.00 H+0HETATM 105 H UNK 0 -2.767 8.717 0.956 0.00 0.00 H+0HETATM 106 H UNK 0 -4.934 9.345 2.131 0.00 0.00 H+0HETATM 107 H UNK 0 -5.721 7.947 1.353 0.00 0.00 H+0HETATM 108 H UNK 0 -4.202 6.606 2.311 0.00 0.00 H+0HETATM 109 H UNK 0 -4.231 10.457 -0.128 0.00 0.00 H+0HETATM 110 H UNK 0 -5.581 9.656 -1.849 0.00 0.00 H+0HETATM 111 H UNK 0 -2.234 9.841 -1.405 0.00 0.00 H+0HETATM 112 H UNK 0 -3.236 9.948 -3.576 0.00 0.00 H+0HETATM 113 H UNK 0 -3.861 7.625 -2.747 0.00 0.00 H+0HETATM 114 H UNK 0 -2.488 6.182 -3.825 0.00 0.00 H+0HETATM 115 H UNK 0 -0.941 4.620 -4.779 0.00 0.00 H+0HETATM 116 H UNK 0 1.821 5.842 -5.316 0.00 0.00 H+0HETATM 117 H UNK 0 1.349 4.164 -5.687 0.00 0.00 H+0HETATM 118 H UNK 0 1.108 5.384 -3.143 0.00 0.00 H+0HETATM 119 H UNK 0 0.001 6.663 -6.893 0.00 0.00 H+0HETATM 120 H UNK 0 -1.167 4.072 -7.134 0.00 0.00 H+0HETATM 121 H UNK 0 -2.856 5.695 -6.392 0.00 0.00 H+0HETATM 122 H UNK 0 -2.040 6.425 -8.494 0.00 0.00 H+0HETATM 123 H UNK 0 -1.656 8.446 -5.742 0.00 0.00 H+0HETATM 124 H UNK 0 -3.854 8.196 -6.398 0.00 0.00 H+0HETATM 125 H UNK 0 -1.446 3.513 -2.141 0.00 0.00 H+0HETATM 126 H UNK 0 0.730 3.974 -1.780 0.00 0.00 H+0HETATM 127 H UNK 0 2.614 1.800 1.437 0.00 0.00 H+0HETATM 128 H UNK 0 3.882 1.978 0.211 0.00 0.00 H+0HETATM 129 H UNK 0 2.352 2.817 0.018 0.00 0.00 H+0HETATM 130 H UNK 0 3.730 0.675 -2.003 0.00 0.00 H+0HETATM 131 H UNK 0 2.125 0.178 -2.559 0.00 0.00 H+0HETATM 132 H UNK 0 2.451 1.859 -2.220 0.00 0.00 H+0HETATM 133 H UNK 0 2.433 -0.560 1.312 0.00 0.00 H+0HETATM 134 H UNK 0 4.705 0.064 0.819 0.00 0.00 H+0HETATM 135 H UNK 0 4.710 -0.857 -0.660 0.00 0.00 H+0HETATM 136 H UNK 0 5.825 -2.037 1.128 0.00 0.00 H+0HETATM 137 H UNK 0 4.469 -1.854 2.221 0.00 0.00 H+0HETATM 138 H UNK 0 5.807 -4.061 -0.615 0.00 0.00 H+0HETATM 139 H UNK 0 4.835 -2.851 -1.346 0.00 0.00 H+0HETATM 140 H UNK 0 4.204 -4.492 -1.217 0.00 0.00 H+0HETATM 141 H UNK 0 2.982 -6.035 4.545 0.00 0.00 H+0HETATM 142 H UNK 0 4.877 -4.957 5.484 0.00 0.00 H+0HETATM 143 H UNK 0 5.972 -5.682 4.340 0.00 0.00 H+0CONECT 1 2 68 69 70 CONECT 2 4 67 1 3 CONECT 3 2 71 72 73 CONECT 4 5 2 74 75 CONECT 5 6 4 76 77 CONECT 6 7 66 5 10 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 78 CONECT 10 11 6 79 80 CONECT 11 12 10 81 82 CONECT 12 64 14 11 13 CONECT 13 12 83 84 85 CONECT 14 15 12 66 CONECT 15 14 16 86 CONECT 16 17 15 87 88 CONECT 17 64 16 18 89 CONECT 18 20 61 17 19 CONECT 19 18 90 91 92 CONECT 20 21 18 93 94 CONECT 21 20 22 95 96 CONECT 22 58 23 21 97 CONECT 23 24 22 CONECT 24 56 25 23 98 CONECT 25 24 26 CONECT 26 25 30 27 99 CONECT 27 29 28 26 CONECT 28 27 CONECT 29 27 100 CONECT 30 26 32 31 101 CONECT 31 30 102 CONECT 32 56 30 33 103 CONECT 33 34 32 CONECT 34 43 35 33 104 CONECT 35 36 34 CONECT 36 39 35 37 105 CONECT 37 38 36 106 107 CONECT 38 37 108 CONECT 39 41 36 40 109 CONECT 40 39 110 CONECT 41 43 39 42 111 CONECT 42 41 112 CONECT 43 34 41 44 113 CONECT 44 43 45 CONECT 45 54 46 44 114 CONECT 46 45 47 CONECT 47 46 50 48 115 CONECT 48 49 47 116 117 CONECT 49 48 118 CONECT 50 47 52 51 119 CONECT 51 50 120 CONECT 52 54 50 53 121 CONECT 53 52 122 CONECT 54 52 45 55 123 CONECT 55 54 124 CONECT 56 32 24 57 125 CONECT 57 56 126 CONECT 58 22 61 59 60 CONECT 59 58 127 128 129 CONECT 60 58 130 131 132 CONECT 61 58 18 62 133 CONECT 62 61 63 134 135 CONECT 63 64 62 136 137 CONECT 64 63 65 17 12 CONECT 65 64 138 139 140 CONECT 66 6 67 14 141 CONECT 67 66 2 142 143 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 3 CONECT 72 3 CONECT 73 3 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 5 CONECT 78 9 CONECT 79 10 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 13 CONECT 84 13 CONECT 85 13 CONECT 86 15 CONECT 87 16 CONECT 88 16 CONECT 89 17 CONECT 90 19 CONECT 91 19 CONECT 92 19 CONECT 93 20 CONECT 94 20 CONECT 95 21 CONECT 96 21 CONECT 97 22 CONECT 98 24 CONECT 99 26 CONECT 100 29 CONECT 101 30 CONECT 102 31 CONECT 103 32 CONECT 104 34 CONECT 105 36 CONECT 106 37 CONECT 107 37 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 42 CONECT 113 43 CONECT 114 45 CONECT 115 47 CONECT 116 48 CONECT 117 48 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 52 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 57 CONECT 127 59 CONECT 128 59 CONECT 129 59 CONECT 130 60 CONECT 131 60 CONECT 132 60 CONECT 133 61 CONECT 134 62 CONECT 135 62 CONECT 136 63 CONECT 137 63 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 67 MASTER 0 0 0 0 0 0 0 0 143 0 300 0END

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3D PDB for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

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SMILES for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

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INCHI for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-40-34(57)35(33(56)36(66-40)38(58)59)65-41-37(31(54)29(52)24(20-50)63-41)67-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35-,36-,37+,39-,40+,41-,45-,46+,47+,48-/m0/s1

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Structure for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

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3D Structure for NP0030117 (3-O-[beta-D-glucopyranosyl-(1-2)-[beta-D-galactopyranosyl-(1- 3)]-beta-D-+)

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SynonymsNot AvailableChemical FormulaC₄₈H₇₆O₁₉Average Mass957.1170 DaMonoisotopic Mass956.49808 DaIUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acidTraditional Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acidCAS Registry NumberNot AvailableSMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-40-34(57)35(33(56)36(66-40)38(58)59)65-41-37(31(54)29(52)24(20-50)63-41)67-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35-,36-,37+,39-,40+,41-,45-,46+,47+,48-/m0/s1

InChI KeyPJKLMIRFGITGTM-DTQGRKGESA-NExperimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted SpectraNot AvailableChemical Shift SubmissionsNot AvailableSpeciesSpecies of Origin

Species Name	Source	Reference
Bersama engleriana	JEOL database	Tapondjou, A.L., et al, Phytochemistry 67, 2126 (2006)

Chemical TaxonomyClassificationNot classifiedPhysical PropertiesStateNot AvailableExperimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.21	ALOGPS
logP	1.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.73 m³·mol⁻¹	ChemAxon
Polarizability	102.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon