Showing NP-Card for acanthopanaxoside B (NP0032489)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:16:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | acanthopanaxoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acanthopanaxoside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. acanthopanaxoside B is found in Acanthopanax senticosus. acanthopanaxoside B was first documented in 2006 (Jiang, W., et al.). Based on a literature review a small amount of articles have been published on Acanthopanaxoside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032489 (acanthopanaxoside B)
Mrv1652306202101163D
186195 0 0 0 0 999 V2000
2.0164 -2.3880 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -1.5851 6.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.5694 7.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -0.8690 5.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -0.0603 6.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3474 0.6981 4.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8416 -0.2683 4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.3137 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6508 -0.7423 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.4705 1.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9962 -2.7347 0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7278 -2.3531 -0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -3.4251 -1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7037 -2.8071 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -3.5001 -3.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -4.5975 -3.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -2.8333 -4.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8143 -3.4589 -5.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4659 -4.7476 -6.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4268 -4.5077 -7.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5912 -5.7884 -7.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -4.2123 -8.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -3.3112 -7.0042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2612 -3.1704 -5.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0766 -2.2546 -5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -2.8157 -5.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.1083 -4.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3257 -0.5677 -4.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6587 0.1473 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0710 -0.3365 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.2098 -5.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7709 0.9439 -5.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0308 1.9106 -4.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6485 1.1509 -3.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 1.7380 -2.8022 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9376 1.5588 -3.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5067 0.2638 -3.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1884 0.0931 -2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1049 -1.2797 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 0.9840 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8154 0.4094 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 1.1259 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4124 2.0149 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 1.3720 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9133 0.4145 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 -0.2385 1.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -1.3343 1.1476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8498 -1.9864 2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 0.7800 2.5212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2708 0.2002 3.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 1.9117 2.8772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9488 2.9178 3.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 2.4995 1.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3982 3.4080 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 2.5914 -3.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5554 3.9154 -4.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 3.0051 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 1.6981 -4.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1570 2.1121 -3.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0883 1.4401 -4.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0344 -0.1113 -4.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1121 -0.5905 -2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -0.7457 -4.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3870 -0.1007 -6.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 -0.4629 -4.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8299 -1.3098 -4.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2513 -4.5406 -1.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8374 -5.7916 -1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -4.8659 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2774 -5.7147 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8048 -3.5947 0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0733 -3.9345 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 1.2829 2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7468 1.9885 1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 2.3216 4.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2450 3.0700 4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 1.6793 5.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8879 2.7016 6.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 3.0358 7.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8753 3.6896 6.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 4.6036 7.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9601 4.6104 7.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 4.2509 9.2937 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7358 5.1336 10.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 4.3056 9.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2459 3.4115 10.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 3.9384 8.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5723 3.3217 8.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -2.9824 5.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -1.7215 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -3.0732 7.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 0.6394 6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -0.7190 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 1.2304 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 0.8454 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -1.7446 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -0.8194 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -3.2849 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 -3.8184 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 -3.6602 -4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2333 -2.7521 -6.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 -5.1860 -6.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -5.4836 -5.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -5.6761 -8.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -6.0355 -6.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 -6.6456 -7.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5453 -3.4155 -7.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -2.3916 -7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -4.1730 -5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 -3.8861 -5.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -2.3949 -5.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 -2.5298 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 -0.2457 -5.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 -1.3507 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 0.3043 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -0.3729 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.0508 -4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -0.5714 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 0.5090 -5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 1.4973 -6.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 2.6730 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 2.8196 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 -0.5036 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2489 0.1444 -4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 0.3396 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5972 -1.8133 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0022 1.9809 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8814 -0.5559 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.1420 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.8842 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.7297 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -2.0770 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -0.9084 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -2.7167 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 1.2070 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -0.6685 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 1.5564 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 2.4356 4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 3.0885 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 3.6581 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 3.7279 -5.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 4.5846 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 4.4616 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 3.5781 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 2.1462 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 3.6559 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 1.9107 -5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 3.1952 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 1.8954 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9680 1.7865 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2667 -0.2761 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 0.9754 -6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.2629 -6.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -0.5014 -6.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -0.5850 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5005 -4.7723 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 0.7240 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 2.6306 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 3.0505 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 3.5325 5.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 1.1438 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 2.1094 7.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 5.6076 7.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4708 5.3453 8.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 3.6216 7.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 4.8445 6.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 3.2404 9.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 4.8504 11.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 5.3002 9.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 3.1851 10.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 4.8574 7.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 3.0718 7.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
75 76 1 0 0 0 0
73 74 1 0 0 0 0
25 24 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 17 1 0 0 0 0
24 17 1 0 0 0 0
5 4 1 0 0 0 0
10 9 1 0 0 0 0
13 67 1 0 0 0 0
67 69 1 0 0 0 0
69 71 1 0 0 0 0
24 23 1 0 0 0 0
17 18 1 0 0 0 0
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20 23 1 0 0 0 0
71 11 1 0 0 0 0
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11 12 1 0 0 0 0
17 15 1 1 0 0 0
12 13 1 0 0 0 0
61 62 1 1 0 0 0
85 87 1 0 0 0 0
29 30 1 1 0 0 0
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55 56 1 6 0 0 0
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55 57 1 0 0 0 0
80 81 1 0 0 0 0
58150 1 6 0 0 0
79 78 1 0 0 0 0
63 64 1 6 0 0 0
28116 1 6 0 0 0
33 34 1 0 0 0 0
15 14 1 0 0 0 0
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15 16 2 0 0 0 0
71 72 1 0 0 0 0
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35 42 1 0 0 0 0
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40 38 1 0 0 0 0
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36 35 1 0 0 0 0
38 39 1 0 0 0 0
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29 28 1 0 0 0 0
58 59 1 0 0 0 0
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60 61 1 0 0 0 0
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28 27 1 0 0 0 0
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4 2 1 0 0 0 0
25 26 2 0 0 0 0
2 3 2 0 0 0 0
26 27 1 0 0 0 0
2 1 1 0 0 0 0
25 63 1 0 0 0 0
20 21 1 6 0 0 0
77 78 1 0 0 0 0
20 22 1 0 0 0 0
11 10 1 0 0 0 0
13 14 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
81 82 1 0 0 0 0
87 88 1 0 0 0 0
35 34 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
13 99 1 1 0 0 0
71169 1 6 0 0 0
72170 1 0 0 0 0
69167 1 1 0 0 0
70168 1 0 0 0 0
67165 1 6 0 0 0
68166 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 1 0 0 0
8 95 1 6 0 0 0
77175 1 1 0 0 0
75173 1 6 0 0 0
76174 1 0 0 0 0
73171 1 1 0 0 0
74172 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 6 0 0 0
88186 1 0 0 0 0
79176 1 1 0 0 0
82178 1 0 0 0 0
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82180 1 0 0 0 0
81177 1 6 0 0 0
87185 1 6 0 0 0
85183 1 1 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 6 0 0 0
31120 1 0 0 0 0
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51140 1 1 0 0 0
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21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
M END
3D MOL for NP0032489 (acanthopanaxoside B)
RDKit 3D
186195 0 0 0 0 0 0 0 0999 V2000
2.0164 -2.3880 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -1.5851 6.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.5694 7.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -0.8690 5.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -0.0603 6.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 0.6981 4.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8416 -0.2683 4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.3137 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6508 -0.7423 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.4705 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 -2.7347 0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7278 -2.3531 -0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1884 0.0931 -2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1049 -1.2797 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 0.9840 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8154 0.4094 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 1.1259 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.9244 1.3720 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9133 0.4145 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 -0.2385 1.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4586 1.5564 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 2.4356 4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 3.0885 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 3.6581 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8963 3.5781 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 2.1462 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 3.6559 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 1.9107 -5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 3.1952 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 1.8954 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
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75 76 1 0
73 74 1 0
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17 18 1 0
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20 23 1 0
71 11 1 0
24112 1 1
11 12 1 0
17 15 1 1
12 13 1 0
61 62 1 1
85 87 1 0
29 30 1 1
87 79 1 0
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79 80 1 0
55 57 1 0
80 81 1 0
58150 1 6
79 78 1 0
63 64 1 6
28116 1 6
33 34 1 0
15 14 1 0
32 33 1 0
15 16 2 0
71 72 1 0
69 70 1 0
67 68 1 0
32 31 1 0
33 55 1 0
55 58 1 0
29 31 1 0
29 58 1 0
35 42 1 0
42 40 1 0
40 38 1 0
38 37 1 0
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36 35 1 0
38 39 1 0
40 41 1 0
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8 73 1 0
73 75 1 0
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58 59 1 0
59 60 1 0
60 61 1 0
28 61 1 0
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47 48 1 0
7 8 1 0
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81 83 1 0
28 27 1 0
83 84 1 0
61 63 1 0
4 2 1 0
25 26 2 0
2 3 2 0
26 27 1 0
2 1 1 0
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20 21 1 6
77 78 1 0
20 22 1 0
11 10 1 0
13 14 1 0
8 9 1 0
6 5 1 0
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13 99 1 1
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35125 1 1
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50139 1 0
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54143 1 0
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1 89 1 0
1 90 1 0
1 91 1 0
21104 1 0
21105 1 0
21106 1 0
22107 1 0
22108 1 0
22109 1 0
M END
3D SDF for NP0032489 (acanthopanaxoside B)
Mrv1652306202101163D
186195 0 0 0 0 999 V2000
2.0164 -2.3880 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -1.5851 6.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.5694 7.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -0.8690 5.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -0.0603 6.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3474 0.6981 4.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8416 -0.2683 4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.3137 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6508 -0.7423 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.4705 1.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9962 -2.7347 0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7278 -2.3531 -0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -3.4251 -1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7037 -2.8071 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -3.5001 -3.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -4.5975 -3.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -2.8333 -4.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8143 -3.4589 -5.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4659 -4.7476 -6.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4268 -4.5077 -7.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5912 -5.7884 -7.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -4.2123 -8.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -3.3112 -7.0042 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2612 -3.1704 -5.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4303 -2.1083 -4.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3257 -0.5677 -4.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6587 0.1473 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0710 -0.3365 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.2098 -5.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7709 0.9439 -5.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0308 1.9106 -4.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6485 1.1509 -3.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 1.7380 -2.8022 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9376 1.5588 -3.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5067 0.2638 -3.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1884 0.0931 -2.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1049 -1.2797 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5455 0.9840 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8154 0.4094 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 1.1259 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4124 2.0149 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 1.3720 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9133 0.4145 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 -0.2385 1.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 -1.3343 1.1476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8498 -1.9864 2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 0.7800 2.5212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2708 0.2002 3.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 1.9117 2.8772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9488 2.9178 3.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 2.4995 1.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3982 3.4080 2.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 2.5914 -3.9196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5554 3.9154 -4.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 3.0051 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 1.6981 -4.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1570 2.1121 -3.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0883 1.4401 -4.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0344 -0.1113 -4.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1121 -0.5905 -2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -0.7457 -4.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3870 -0.1007 -6.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 -0.4629 -4.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8299 -1.3098 -4.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2513 -4.5406 -1.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8048 -3.5947 0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0733 -3.9345 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 1.2829 2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7468 1.9885 1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 2.3216 4.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2450 3.0700 4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4656 1.6793 5.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8879 2.7016 6.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 3.0358 7.3184 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8753 3.6896 6.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 4.6036 7.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1064 4.2509 9.2937 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7358 5.1336 10.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 4.3056 9.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2459 3.4115 10.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 3.9384 8.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5723 3.3217 8.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -2.9824 5.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -1.7215 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -3.0732 7.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 0.6394 6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -0.7190 6.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 1.2304 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 0.8454 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -1.7446 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -0.8194 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 -3.2849 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 -3.8184 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 -3.6602 -4.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2333 -2.7521 -6.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 -5.1860 -6.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -5.4836 -5.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -5.6761 -8.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -6.0355 -6.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 -6.6456 -7.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -3.3308 -8.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 -5.0555 -8.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 -4.0243 -9.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 -3.4155 -7.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -2.3916 -7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -4.1730 -5.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 -3.8861 -5.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -2.3949 -5.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 -2.5298 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 -0.2457 -5.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 -1.3507 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 0.3043 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -0.3729 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -1.0508 -4.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -0.5714 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 0.5090 -5.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 1.4973 -6.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 2.6730 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6792 2.8196 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 -0.5036 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2489 0.1444 -4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 0.3396 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5972 -1.8133 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0022 1.9809 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8814 -0.5559 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5566 0.1420 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7569 0.8842 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.7297 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -2.0770 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -0.9084 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 -2.7167 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 1.2070 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -0.6685 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 1.5564 3.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 2.4356 4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 3.0885 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 3.6581 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 3.7279 -5.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 4.5846 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 4.4616 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 3.5781 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 2.1462 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 3.6559 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 1.9107 -5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 3.1952 -3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 1.8954 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1942 1.8296 -5.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 1.7865 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -1.6777 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.1656 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.2761 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 0.9754 -6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.2629 -6.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -0.5014 -6.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 -0.5850 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 0.5942 -4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1389 -0.9386 -5.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 -1.1086 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -4.2234 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -5.6061 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9317 -5.4404 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -6.4202 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -3.0670 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -4.7723 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 0.7240 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 2.6306 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 3.0505 3.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 3.5325 5.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 1.1438 5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 2.1094 7.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 5.6076 7.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4708 5.3453 8.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 3.6216 7.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1740 4.8445 6.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 3.2404 9.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 4.8504 11.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 5.3002 9.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 3.1851 10.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 4.8574 7.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 3.0718 7.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
75 76 1 0 0 0 0
73 74 1 0 0 0 0
25 24 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 17 1 0 0 0 0
24 17 1 0 0 0 0
5 4 1 0 0 0 0
10 9 1 0 0 0 0
13 67 1 0 0 0 0
67 69 1 0 0 0 0
69 71 1 0 0 0 0
24 23 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
71 11 1 0 0 0 0
24112 1 1 0 0 0
11 12 1 0 0 0 0
17 15 1 1 0 0 0
12 13 1 0 0 0 0
61 62 1 1 0 0 0
85 87 1 0 0 0 0
29 30 1 1 0 0 0
87 79 1 0 0 0 0
55 56 1 6 0 0 0
79 80 1 0 0 0 0
55 57 1 0 0 0 0
80 81 1 0 0 0 0
58150 1 6 0 0 0
79 78 1 0 0 0 0
63 64 1 6 0 0 0
28116 1 6 0 0 0
33 34 1 0 0 0 0
15 14 1 0 0 0 0
32 33 1 0 0 0 0
15 16 2 0 0 0 0
71 72 1 0 0 0 0
69 70 1 0 0 0 0
67 68 1 0 0 0 0
32 31 1 0 0 0 0
33 55 1 0 0 0 0
55 58 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
35 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
8 73 1 0 0 0 0
73 75 1 0 0 0 0
75 77 1 0 0 0 0
29 28 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
28 61 1 0 0 0 0
77 6 1 0 0 0 0
44 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
6 7 1 0 0 0 0
47 48 1 0 0 0 0
7 8 1 0 0 0 0
85 86 1 0 0 0 0
85 83 1 0 0 0 0
81 83 1 0 0 0 0
28 27 1 0 0 0 0
83 84 1 0 0 0 0
61 63 1 0 0 0 0
4 2 1 0 0 0 0
25 26 2 0 0 0 0
2 3 2 0 0 0 0
26 27 1 0 0 0 0
2 1 1 0 0 0 0
25 63 1 0 0 0 0
20 21 1 6 0 0 0
77 78 1 0 0 0 0
20 22 1 0 0 0 0
11 10 1 0 0 0 0
13 14 1 0 0 0 0
8 9 1 0 0 0 0
6 5 1 0 0 0 0
81 82 1 0 0 0 0
87 88 1 0 0 0 0
35 34 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
13 99 1 1 0 0 0
71169 1 6 0 0 0
72170 1 0 0 0 0
69167 1 1 0 0 0
70168 1 0 0 0 0
67165 1 6 0 0 0
68166 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
11 98 1 1 0 0 0
8 95 1 6 0 0 0
77175 1 1 0 0 0
75173 1 6 0 0 0
76174 1 0 0 0 0
73171 1 1 0 0 0
74172 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 6 0 0 0
88186 1 0 0 0 0
79176 1 1 0 0 0
82178 1 0 0 0 0
82179 1 0 0 0 0
82180 1 0 0 0 0
81177 1 6 0 0 0
87185 1 6 0 0 0
85183 1 1 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 6 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
65161 1 0 0 0 0
65162 1 0 0 0 0
66163 1 0 0 0 0
66164 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
19103 1 0 0 0 0
23110 1 0 0 0 0
23111 1 0 0 0 0
62155 1 0 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
64158 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
35125 1 1 0 0 0
38128 1 6 0 0 0
39129 1 0 0 0 0
40130 1 1 0 0 0
41131 1 0 0 0 0
42132 1 6 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
44133 1 1 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
51140 1 1 0 0 0
52141 1 0 0 0 0
53142 1 6 0 0 0
54143 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
46134 1 1 0 0 0
48137 1 0 0 0 0
86184 1 0 0 0 0
83181 1 1 0 0 0
84182 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
21106 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
22109 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032489
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(24-78-26(2)63)84-50(47(76)43(48)72)80-23-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(3,4)20-28(61)27-10-11-34-58(7)14-13-35(57(5,6)33(58)12-15-60(34,9)59(27,8)17-19-61)85-54-49(37(66)29(64)22-79-54)87-52-45(74)41(70)38(67)30(21-62)82-52/h10,25,28-54,62,64-76H,11-24H2,1-9H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1
> <INCHI_KEY>
NYFPVHPLEGGWHZ-DIUPZIBKSA-N
> <FORMULA>
C61H98O27
> <MOLECULAR_WEIGHT>
1263.428
> <EXACT_MASS>
1262.629547896
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
132.25698763619155
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.38
> <JCHEM_LOGP>
-0.6382069236666666
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.081961666815918
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.671953231038716
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842883347
> <JCHEM_POLAR_SURFACE_AREA>
418.89000000000016
> <JCHEM_REFRACTIVITY>
297.3542
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032489 (acanthopanaxoside B)
RDKit 3D
186195 0 0 0 0 0 0 0 0999 V2000
2.0164 -2.3880 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -1.5851 6.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5128 -1.5694 7.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -0.8690 5.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -0.0603 6.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 0.6981 4.9413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8416 -0.2683 4.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.3137 2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6508 -0.7423 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -1.4705 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 -2.7347 0.6695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7278 -2.3531 -0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -3.4251 -1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7037 -2.8071 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -3.5001 -3.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -4.5975 -3.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -2.8333 -4.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8143 -3.4589 -5.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4659 -4.7476 -6.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -4.5077 -7.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5912 -5.7884 -7.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -4.2123 -8.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -3.3112 -7.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 -3.1704 -5.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0766 -2.2546 -5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -2.8157 -5.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.1083 -4.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 -0.5677 -4.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6587 0.1473 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032489 (acanthopanaxoside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 2.016 -2.388 6.234 0.00 0.00 C+0 HETATM 2 C UNK 0 0.868 -1.585 6.763 0.00 0.00 C+0 HETATM 3 O UNK 0 0.513 -1.569 7.933 0.00 0.00 O+0 HETATM 4 O UNK 0 0.297 -0.869 5.760 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.821 -0.060 6.167 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.347 0.698 4.941 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.842 -0.268 4.010 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.233 0.314 2.768 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.651 -0.742 1.896 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.523 -1.470 1.396 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.996 -2.735 0.670 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.728 -2.353 -0.500 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.287 -3.425 -1.265 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.704 -2.807 -2.502 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.491 -3.500 -3.347 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.958 -4.598 -3.063 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.581 -2.833 -4.739 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.814 -3.459 -5.472 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.466 -4.748 -6.221 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.427 -4.508 -7.343 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.591 -5.788 -7.532 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.148 -4.212 -8.673 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.498 -3.311 -7.004 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.261 -3.170 -5.486 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.077 -2.255 -5.162 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.853 -2.816 -5.091 0.00 0.00 C+0 HETATM 27 C UNK 0 0.430 -2.108 -4.786 0.00 0.00 C+0 HETATM 28 C UNK 0 0.326 -0.568 -4.728 0.00 0.00 C+0 HETATM 29 C UNK 0 1.659 0.147 -4.207 0.00 0.00 C+0 HETATM 30 C UNK 0 2.071 -0.337 -2.790 0.00 0.00 C+0 HETATM 31 C UNK 0 2.821 -0.210 -5.197 0.00 0.00 C+0 HETATM 32 C UNK 0 3.771 0.944 -5.550 0.00 0.00 C+0 HETATM 33 C UNK 0 4.031 1.911 -4.395 0.00 0.00 C+0 HETATM 34 O UNK 0 4.649 1.151 -3.358 0.00 0.00 O+0 HETATM 35 C UNK 0 5.825 1.738 -2.802 0.00 0.00 C+0 HETATM 36 O UNK 0 6.938 1.559 -3.687 0.00 0.00 O+0 HETATM 37 C UNK 0 7.507 0.264 -3.571 0.00 0.00 C+0 HETATM 38 C UNK 0 8.188 0.093 -2.212 0.00 0.00 C+0 HETATM 39 O UNK 0 8.105 -1.280 -1.789 0.00 0.00 O+0 HETATM 40 C UNK 0 7.545 0.984 -1.131 0.00 0.00 C+0 HETATM 41 O UNK 0 7.815 0.409 0.157 0.00 0.00 O+0 HETATM 42 C UNK 0 6.040 1.126 -1.387 0.00 0.00 C+0 HETATM 43 O UNK 0 5.412 2.015 -0.440 0.00 0.00 O+0 HETATM 44 C UNK 0 4.924 1.372 0.745 0.00 0.00 C+0 HETATM 45 O UNK 0 3.913 0.415 0.425 0.00 0.00 O+0 HETATM 46 C UNK 0 3.403 -0.239 1.593 0.00 0.00 C+0 HETATM 47 C UNK 0 2.421 -1.334 1.148 0.00 0.00 C+0 HETATM 48 O UNK 0 1.850 -1.986 2.280 0.00 0.00 O+0 HETATM 49 C UNK 0 2.720 0.780 2.521 0.00 0.00 C+0 HETATM 50 O UNK 0 2.271 0.200 3.753 0.00 0.00 O+0 HETATM 51 C UNK 0 3.689 1.912 2.877 0.00 0.00 C+0 HETATM 52 O UNK 0 2.949 2.918 3.593 0.00 0.00 O+0 HETATM 53 C UNK 0 4.348 2.499 1.630 0.00 0.00 C+0 HETATM 54 O UNK 0 5.398 3.408 2.004 0.00 0.00 O+0 HETATM 55 C UNK 0 2.700 2.591 -3.920 0.00 0.00 C+0 HETATM 56 C UNK 0 2.555 3.915 -4.725 0.00 0.00 C+0 HETATM 57 C UNK 0 2.776 3.005 -2.434 0.00 0.00 C+0 HETATM 58 C UNK 0 1.432 1.698 -4.251 0.00 0.00 C+0 HETATM 59 C UNK 0 0.157 2.112 -3.486 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.088 1.440 -4.065 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.034 -0.111 -4.077 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.112 -0.591 -2.600 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.284 -0.746 -4.933 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.387 -0.101 -6.346 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.639 -0.463 -4.214 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.830 -1.310 -4.668 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.251 -4.541 -1.586 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.837 -5.792 -1.995 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.371 -4.866 -0.382 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.277 -5.715 -0.773 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.805 -3.595 0.238 0.00 0.00 C+0 HETATM 72 O UNK 0 0.073 -3.934 1.318 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.404 1.283 2.992 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.747 1.988 1.787 0.00 0.00 O+0 HETATM 75 C UNK 0 -3.047 2.322 4.063 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.245 3.070 4.334 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.466 1.679 5.337 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.888 2.702 6.171 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.681 3.036 7.318 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.875 3.690 6.893 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.455 4.604 7.842 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.960 4.610 7.596 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.106 4.251 9.294 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.736 5.134 10.222 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.585 4.306 9.493 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.246 3.412 10.566 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.818 3.938 8.218 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.572 3.322 8.576 0.00 0.00 O+0 HETATM 89 H UNK 0 1.692 -2.982 5.376 0.00 0.00 H+0 HETATM 90 H UNK 0 2.835 -1.722 5.951 0.00 0.00 H+0 HETATM 91 H UNK 0 2.368 -3.073 7.011 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.489 0.639 6.942 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.601 -0.719 6.567 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.503 1.230 4.483 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.390 0.845 2.307 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.874 -1.745 2.233 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.974 -0.819 0.707 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.668 -3.285 1.341 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.164 -3.818 -0.737 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.624 -3.660 -4.759 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.233 -2.752 -6.200 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.382 -5.186 -6.636 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.086 -5.484 -5.502 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.872 -5.676 -8.352 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.025 -6.035 -6.628 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.232 -6.646 -7.768 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.793 -3.331 -8.590 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.777 -5.056 -8.980 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.428 -4.024 -9.478 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.545 -3.416 -7.539 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.955 -2.392 -7.385 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.959 -4.173 -5.143 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.742 -3.886 -5.262 0.00 0.00 H+0 HETATM 114 H UNK 0 1.159 -2.395 -5.553 0.00 0.00 H+0 HETATM 115 H UNK 0 0.794 -2.530 -3.847 0.00 0.00 H+0 HETATM 116 H UNK 0 0.257 -0.246 -5.777 0.00 0.00 H+0 HETATM 117 H UNK 0 1.738 -1.351 -2.566 0.00 0.00 H+0 HETATM 118 H UNK 0 1.687 0.304 -1.995 0.00 0.00 H+0 HETATM 119 H UNK 0 3.151 -0.373 -2.649 0.00 0.00 H+0 HETATM 120 H UNK 0 3.405 -1.051 -4.801 0.00 0.00 H+0 HETATM 121 H UNK 0 2.420 -0.571 -6.153 0.00 0.00 H+0 HETATM 122 H UNK 0 4.720 0.509 -5.888 0.00 0.00 H+0 HETATM 123 H UNK 0 3.364 1.497 -6.405 0.00 0.00 H+0 HETATM 124 H UNK 0 4.734 2.673 -4.755 0.00 0.00 H+0 HETATM 125 H UNK 0 5.679 2.820 -2.704 0.00 0.00 H+0 HETATM 126 H UNK 0 6.742 -0.504 -3.747 0.00 0.00 H+0 HETATM 127 H UNK 0 8.249 0.144 -4.367 0.00 0.00 H+0 HETATM 128 H UNK 0 9.254 0.340 -2.277 0.00 0.00 H+0 HETATM 129 H UNK 0 8.597 -1.813 -2.440 0.00 0.00 H+0 HETATM 130 H UNK 0 8.002 1.981 -1.136 0.00 0.00 H+0 HETATM 131 H UNK 0 7.881 -0.556 -0.006 0.00 0.00 H+0 HETATM 132 H UNK 0 5.557 0.142 -1.333 0.00 0.00 H+0 HETATM 133 H UNK 0 5.757 0.884 1.261 0.00 0.00 H+0 HETATM 134 H UNK 0 4.223 -0.730 2.134 0.00 0.00 H+0 HETATM 135 H UNK 0 2.940 -2.077 0.532 0.00 0.00 H+0 HETATM 136 H UNK 0 1.616 -0.908 0.540 0.00 0.00 H+0 HETATM 137 H UNK 0 1.283 -2.717 1.940 0.00 0.00 H+0 HETATM 138 H UNK 0 1.837 1.207 2.029 0.00 0.00 H+0 HETATM 139 H UNK 0 1.868 -0.669 3.524 0.00 0.00 H+0 HETATM 140 H UNK 0 4.459 1.556 3.574 0.00 0.00 H+0 HETATM 141 H UNK 0 2.537 2.436 4.335 0.00 0.00 H+0 HETATM 142 H UNK 0 3.613 3.088 1.067 0.00 0.00 H+0 HETATM 143 H UNK 0 5.835 3.658 1.169 0.00 0.00 H+0 HETATM 144 H UNK 0 2.519 3.728 -5.804 0.00 0.00 H+0 HETATM 145 H UNK 0 3.403 4.585 -4.537 0.00 0.00 H+0 HETATM 146 H UNK 0 1.647 4.462 -4.452 0.00 0.00 H+0 HETATM 147 H UNK 0 1.896 3.578 -2.122 0.00 0.00 H+0 HETATM 148 H UNK 0 2.863 2.146 -1.766 0.00 0.00 H+0 HETATM 149 H UNK 0 3.638 3.656 -2.252 0.00 0.00 H+0 HETATM 150 H UNK 0 1.202 1.911 -5.308 0.00 0.00 H+0 HETATM 151 H UNK 0 0.009 3.195 -3.565 0.00 0.00 H+0 HETATM 152 H UNK 0 0.238 1.895 -2.417 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.194 1.830 -5.082 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.968 1.787 -3.510 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.164 -1.678 -2.527 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.971 -0.166 -2.074 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.267 -0.276 -1.996 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.575 0.975 -6.298 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.490 -0.263 -6.950 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.224 -0.501 -6.922 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.565 -0.585 -3.136 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.907 0.594 -4.346 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.139 -0.939 -5.654 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.673 -1.109 -3.994 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.618 -4.223 -2.422 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.693 -5.606 -2.441 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.932 -5.440 0.366 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.692 -6.420 -1.313 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.194 -3.067 -0.505 0.00 0.00 H+0 HETATM 170 H UNK 0 0.500 -4.772 1.030 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.299 0.724 3.292 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.431 2.631 2.062 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.334 3.050 3.657 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.107 3.533 5.188 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.264 1.144 5.867 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.931 2.109 7.851 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.079 5.608 7.607 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.471 5.345 8.225 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.390 3.622 7.790 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.174 4.845 6.547 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.471 3.240 9.520 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.432 4.850 11.107 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.270 5.300 9.830 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.302 3.185 10.416 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.581 4.857 7.667 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.148 3.072 7.732 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 92 93 CONECT 6 77 7 5 94 CONECT 7 6 8 CONECT 8 73 7 9 95 CONECT 9 10 8 CONECT 10 9 11 96 97 CONECT 11 71 12 10 98 CONECT 12 11 13 CONECT 13 67 12 14 99 CONECT 14 15 13 CONECT 15 17 14 16 CONECT 16 15 CONECT 17 66 24 18 15 CONECT 18 17 19 100 101 CONECT 19 18 20 102 103 CONECT 20 19 23 21 22 CONECT 21 20 104 105 106 CONECT 22 20 107 108 109 CONECT 23 24 20 110 111 CONECT 24 25 17 23 112 CONECT 25 24 26 63 CONECT 26 25 27 113 CONECT 27 28 26 114 115 CONECT 28 116 29 61 27 CONECT 29 30 31 58 28 CONECT 30 29 117 118 119 CONECT 31 32 29 120 121 CONECT 32 33 31 122 123 CONECT 33 34 32 55 124 CONECT 34 33 35 CONECT 35 42 36 34 125 CONECT 36 37 35 CONECT 37 38 36 126 127 CONECT 38 40 37 39 128 CONECT 39 38 129 CONECT 40 42 38 41 130 CONECT 41 40 131 CONECT 42 35 40 43 132 CONECT 43 42 44 CONECT 44 53 45 43 133 CONECT 45 46 44 CONECT 46 49 45 47 134 CONECT 47 48 46 135 136 CONECT 48 47 137 CONECT 49 51 46 50 138 CONECT 50 49 139 CONECT 51 53 49 52 140 CONECT 52 51 141 CONECT 53 44 51 54 142 CONECT 54 53 143 CONECT 55 56 57 33 58 CONECT 56 55 144 145 146 CONECT 57 55 147 148 149 CONECT 58 150 55 29 59 CONECT 59 58 60 151 152 CONECT 60 59 61 153 154 CONECT 61 62 60 28 63 CONECT 62 61 155 156 157 CONECT 63 65 64 61 25 CONECT 64 63 158 159 160 CONECT 65 63 66 161 162 CONECT 66 65 17 163 164 CONECT 67 13 69 68 165 CONECT 68 67 166 CONECT 69 67 71 70 167 CONECT 70 69 168 CONECT 71 69 11 72 169 CONECT 72 71 170 CONECT 73 74 8 75 171 CONECT 74 73 172 CONECT 75 76 73 77 173 CONECT 76 75 174 CONECT 77 75 6 78 175 CONECT 78 79 77 CONECT 79 87 80 78 176 CONECT 80 79 81 CONECT 81 80 83 82 177 CONECT 82 81 178 179 180 CONECT 83 85 81 84 181 CONECT 84 83 182 CONECT 85 87 86 83 183 CONECT 86 85 184 CONECT 87 85 79 88 185 CONECT 88 87 186 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 8 CONECT 96 10 CONECT 97 10 CONECT 98 11 CONECT 99 13 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 19 CONECT 104 21 CONECT 105 21 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 24 CONECT 113 26 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 30 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 35 CONECT 126 37 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 42 CONECT 133 44 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 51 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 56 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 62 CONECT 156 62 CONECT 157 62 CONECT 158 64 CONECT 159 64 CONECT 160 64 CONECT 161 65 CONECT 162 65 CONECT 163 66 CONECT 164 66 CONECT 165 67 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 79 CONECT 177 81 CONECT 178 82 CONECT 179 82 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 85 CONECT 184 86 CONECT 185 87 CONECT 186 88 MASTER 0 0 0 0 0 0 0 0 186 0 390 0 END SMILES for NP0032489 (acanthopanaxoside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032489 (acanthopanaxoside B)InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(24-78-26(2)63)84-50(47(76)43(48)72)80-23-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(3,4)20-28(61)27-10-11-34-58(7)14-13-35(57(5,6)33(58)12-15-60(34,9)59(27,8)17-19-61)85-54-49(37(66)29(64)22-79-54)87-52-45(74)41(70)38(67)30(21-62)82-52/h10,25,28-54,62,64-76H,11-24H2,1-9H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1 3D Structure for NP0032489 (acanthopanaxoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H98O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1263.4280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1262.62955 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(24-78-26(2)63)84-50(47(76)43(48)72)80-23-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(3,4)20-28(61)27-10-11-34-58(7)14-13-35(57(5,6)33(58)12-15-60(34,9)59(27,8)17-19-61)85-54-49(37(66)29(64)22-79-54)87-52-45(74)41(70)38(67)30(21-62)82-52/h10,25,28-54,62,64-76H,11-24H2,1-9H3/t25-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NYFPVHPLEGGWHZ-DIUPZIBKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10166395 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11993928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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