Showing NP-Card for Aralia-saponin V (NP0031374)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:28:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:59:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aralia-saponin V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Araloside V 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. Aralia-saponin V is found in Aralia decaisneana , Aralia elata and Calendula officinalis . Aralia-saponin V was first documented in 2001 (Song, S. -J., et al.). Based on a literature review very few articles have been published on Araloside V. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031374 (Aralia-saponin V)
Mrv1652306202100283D
165173 0 0 0 0 999 V2000
4.7375 7.7311 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 7.3250 -3.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8474 8.5012 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 7.0400 -4.3128 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0010 6.0259 -5.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8238 4.6314 -4.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0982 3.8241 -4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 3.6663 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 3.3339 -6.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 2.6308 -6.5825 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2577 2.6712 -8.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 1.6909 -8.6871 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1486 0.6926 -9.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3188 1.3950 -10.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1117 1.0070 -7.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0789 1.9883 -7.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.4145 -6.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1271 -0.9586 -6.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 1.1758 -6.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1072 1.0200 -4.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 3.9567 -5.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2689 2.6105 -4.5219 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9910 2.6936 -2.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6385 3.4451 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 3.5471 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.2431 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 2.0953 -0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8636 1.3328 -0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4752 0.0270 0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6295 -1.0050 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.4541 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4648 -0.6273 2.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8226 -1.1578 1.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -2.1991 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 -2.0129 3.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3661 -2.5009 4.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.5578 5.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0789 -2.9417 6.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0048 -1.9792 5.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -3.5850 6.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3592 -3.7001 7.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -3.1327 5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6655 -4.1980 6.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -3.7369 6.8372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5697 -3.7084 8.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -3.3134 9.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2456 -3.2676 10.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3324 -2.9275 11.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8757 -4.2828 8.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0593 -3.8581 9.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 -4.3765 7.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2277 -5.3786 7.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -4.7162 6.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3570 -4.6435 5.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -2.8329 4.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0994 -2.1750 4.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -1.7097 2.9188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1250 -0.3190 2.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 0.3193 1.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1081 1.7969 1.6976 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6832 1.9148 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 0.1974 1.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4576 0.7677 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4434 -1.2760 1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8744 -1.3737 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -1.9336 2.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2993 -3.3270 2.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -1.6762 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9560 -1.9633 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -3.0314 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 -0.5546 -0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3755 -0.8705 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6947 0.4068 -2.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9342 1.1936 -2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1974 0.3873 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 4.7631 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9662 6.0813 -2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3426 8.6042 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 6.9201 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 7.9879 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 9.4164 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 8.7105 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 8.2871 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 7.9699 -4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 6.6531 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.4287 -5.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 5.9436 -6.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 3.1731 -6.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6048 2.2621 -9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 0.1808 -8.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 -0.0561 -9.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 2.1740 -9.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 0.2346 -8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5615 2.2819 -8.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 0.4066 -5.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 -1.2825 -5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 0.6883 -6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 1.8428 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 3.7983 -6.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 4.6159 -5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 1.9596 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 2.1618 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 3.4937 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 4.4804 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 2.9866 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 3.8593 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 1.4395 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 2.4947 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.0047 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -1.5857 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.5391 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.7354 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.7631 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 1.3330 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -0.1841 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -1.4518 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.3268 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -0.9516 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 -1.5572 6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -3.9164 5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -2.9685 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -1.9089 4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -4.5776 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -4.1715 7.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -2.2357 6.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 -2.7324 6.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -2.2996 8.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -4.2374 10.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -2.5261 10.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -2.8097 12.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 -5.2812 9.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7683 -3.5288 10.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6664 -3.4359 6.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9069 -5.2004 7.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 -5.7493 6.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1481 -5.2195 5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -3.7783 3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -2.2726 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -0.1566 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 2.2646 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 2.3520 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 2.8638 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5768 0.7346 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 0.4515 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 -1.8002 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0728 -2.3119 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 -1.5159 3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0466 -3.7152 3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -2.5957 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -1.0354 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 -2.4949 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -3.3405 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 -3.0240 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -3.8260 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 0.2836 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -1.6207 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -1.2883 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 0.1513 -3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 1.0263 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -0.5712 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 0.9325 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 0.1316 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 4.8675 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 6.1247 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 6.1144 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
64 65 1 0 0 0 0
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29 28 1 0 0 0 0
6 7 1 1 0 0 0
71 72 1 0 0 0 0
7 9 1 0 0 0 0
72 73 1 0 0 0 0
7 8 2 0 0 0 0
73 74 1 0 0 0 0
68 70 1 0 0 0 0
28 74 1 0 0 0 0
2 3 1 6 0 0 0
66 67 1 0 0 0 0
23 24 1 6 0 0 0
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28 27 1 0 0 0 0
74 23 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
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32 33 1 0 0 0 0
10 19 1 0 0 0 0
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23 22 1 0 0 0 0
22 21 1 0 0 0 0
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29 30 1 1 0 0 0
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74 75 1 1 0 0 0
62 63 1 0 0 0 0
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55 42 1 0 0 0 0
42 40 1 0 0 0 0
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36 35 1 0 0 0 0
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33 34 1 0 0 0 0
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37119 1 1 0 0 0
39122 1 0 0 0 0
M END
3D MOL for NP0031374 (Aralia-saponin V)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
4.7375 7.7311 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 7.3250 -3.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8474 8.5012 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 7.0400 -4.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 6.0259 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 4.6314 -4.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0982 3.8241 -4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 3.6663 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 3.3339 -6.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 2.6308 -6.5825 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2577 2.6712 -8.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 1.6909 -8.6871 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1486 0.6926 -9.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 1.3950 -10.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1117 1.0070 -7.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0789 1.9883 -7.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.4145 -6.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1271 -0.9586 -6.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 1.1758 -6.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1072 1.0200 -4.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 3.9567 -5.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 2.6105 -4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 2.6936 -2.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6385 3.4451 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 3.5471 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.2431 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 2.0953 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 1.3328 -0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4752 0.0270 0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6295 -1.0050 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.4541 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -0.6273 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -1.1578 1.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -2.1991 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 -2.0129 3.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3661 -2.5009 4.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.5578 5.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0789 -2.9417 6.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -1.9792 5.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -3.5850 6.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.7450 -3.1327 5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3755 -0.8705 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9342 1.1936 -2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6789 4.7631 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9662 6.0813 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 8.6042 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4004 9.4164 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7200 -0.0561 -9.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3275 0.6883 -6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 1.8428 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 3.7983 -6.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 4.6159 -5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 1.9596 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3153 3.8593 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8602 2.4947 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5987 -1.7354 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.7631 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 1.3330 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -0.1841 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9548 -2.8097 12.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 -5.2812 9.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6664 -3.4359 6.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0598 -3.0240 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1547 -1.6207 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2817 -0.5712 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6927 4.8675 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 6.1247 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 6.1144 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
64 65 1 0
68 69 1 6
29 28 1 0
6 7 1 1
71 72 1 0
7 9 1 0
72 73 1 0
7 8 2 0
73 74 1 0
68 70 1 0
28 74 1 0
2 3 1 6
66 67 1 0
23 24 1 6
60 61 1 0
28 27 1 0
74 23 1 0
25 26 2 0
26 27 1 0
25 23 1 0
32 33 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
17 18 1 0
19 20 1 0
57 66 1 0
12 13 1 0
66 64 1 0
13 14 1 0
64 62 1 0
25 76 1 0
23 22 1 0
22 21 1 0
21 6 1 0
76 6 1 0
62 59 1 0
32 31 1 0
33 68 1 0
68 71 1 0
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51 49 1 0
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46 45 1 0
45 44 1 0
49 50 1 0
51 52 1 0
53 54 1 0
29 71 1 0
47 48 1 0
76 77 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 77 1 0
59 58 1 0
29 30 1 1
58 57 1 0
74 75 1 1
62 63 1 0
35 55 1 0
55 42 1 0
42 40 1 0
40 37 1 0
37 36 1 0
36 35 1 0
40 41 1 0
42 43 1 0
55 56 1 0
2 1 1 0
38 39 1 0
33 34 1 0
57 56 1 0
59 60 1 0
10 9 1 0
46 47 1 0
44 43 1 0
37 38 1 0
35 34 1 0
57138 1 6
62143 1 1
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65146 1 0
66147 1 1
67148 1 0
60140 1 0
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61142 1 0
32115 1 0
32116 1 0
33117 1 6
31113 1 0
31114 1 0
71155 1 6
72156 1 0
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26106 1 0
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22101 1 0
22102 1 0
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30110 1 0
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30112 1 0
75160 1 0
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24103 1 0
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10 88 1 1
15 93 1 6
16 94 1 0
17 95 1 1
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13 91 1 0
14 92 1 0
54136 1 0
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50132 1 0
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52134 1 0
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48130 1 0
35118 1 6
40123 1 6
41124 1 0
42125 1 1
55137 1 6
38120 1 0
38121 1 0
37119 1 1
39122 1 0
M END
3D SDF for NP0031374 (Aralia-saponin V)
Mrv1652306202100283D
165173 0 0 0 0 999 V2000
4.7375 7.7311 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 7.3250 -3.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8474 8.5012 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 7.0400 -4.3128 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0010 6.0259 -5.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8238 4.6314 -4.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0982 3.8241 -4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 3.6663 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 3.3339 -6.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 2.6308 -6.5825 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2577 2.6712 -8.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 1.6909 -8.6871 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1486 0.6926 -9.3928 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3188 1.3950 -10.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1117 1.0070 -7.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0789 1.9883 -7.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.4145 -6.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1271 -0.9586 -6.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 1.1758 -6.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1072 1.0200 -4.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 3.9567 -5.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2689 2.6105 -4.5219 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9910 2.6936 -2.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6385 3.4451 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 3.5471 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.2431 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 2.0953 -0.2255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8636 1.3328 -0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4752 0.0270 0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6295 -1.0050 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.4541 1.5238 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4648 -0.6273 2.3613 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8226 -1.1578 1.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -2.1991 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 -2.0129 3.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3661 -2.5009 4.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.5578 5.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0789 -2.9417 6.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0048 -1.9792 5.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -3.5850 6.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3592 -3.7001 7.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -3.1327 5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6655 -4.1980 6.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -3.7369 6.8372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5697 -3.7084 8.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -3.3134 9.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2456 -3.2676 10.4947 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3324 -2.9275 11.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8757 -4.2828 8.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0593 -3.8581 9.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 -4.3765 7.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2277 -5.3786 7.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -4.7162 6.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3570 -4.6435 5.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -2.8329 4.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0994 -2.1750 4.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -1.7097 2.9188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1250 -0.3190 2.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 0.3193 1.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1081 1.7969 1.6976 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6832 1.9148 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 0.1974 1.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4576 0.7677 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4434 -1.2760 1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8744 -1.3737 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -1.9336 2.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2993 -3.3270 2.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -1.6762 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9560 -1.9633 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -3.0314 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 -0.5546 -0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3755 -0.8705 -2.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6947 0.4068 -2.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9342 1.1936 -2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1974 0.3873 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 4.7631 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9662 6.0813 -2.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3426 8.6042 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 6.9201 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 7.9879 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 9.4164 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 8.7105 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 8.2871 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 7.9699 -4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 6.6531 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.4287 -5.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 5.9436 -6.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 3.1731 -6.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6048 2.2621 -9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 0.1808 -8.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 -0.0561 -9.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 2.1740 -9.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 0.2346 -8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5615 2.2819 -8.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 0.4066 -5.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 -1.2825 -5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 0.6883 -6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 1.8428 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 3.7983 -6.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 4.6159 -5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 1.9596 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 2.1618 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 3.4937 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 4.4804 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 2.9866 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 3.8593 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 1.4395 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 2.4947 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.0047 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -1.5857 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.5391 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.7354 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.7631 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 1.3330 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -0.1841 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -1.4518 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.3268 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -0.9516 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 -1.5572 6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -3.9164 5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -2.9685 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -1.9089 4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -4.5776 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -4.1715 7.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -2.2357 6.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 -2.7324 6.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 -2.2996 8.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -4.2374 10.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -2.5261 10.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -2.8097 12.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6217 -5.2812 9.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7683 -3.5288 10.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6664 -3.4359 6.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9069 -5.2004 7.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 -5.7493 6.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1481 -5.2195 5.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -3.7783 3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -2.2726 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -0.1566 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 2.2646 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 2.3520 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 2.8638 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5768 0.7346 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 0.4515 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 -1.8002 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0728 -2.3119 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4994 -1.5159 3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0466 -3.7152 3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -2.5957 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -1.0354 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 -2.4949 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -3.3405 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 -3.0240 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -3.8260 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 0.2836 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 -1.6207 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 -1.2883 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 0.1513 -3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 1.0263 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 -0.5712 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 0.9325 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 0.1316 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 4.8675 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 6.1247 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 6.1144 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
64 65 1 0 0 0 0
68 69 1 6 0 0 0
29 28 1 0 0 0 0
6 7 1 1 0 0 0
71 72 1 0 0 0 0
7 9 1 0 0 0 0
72 73 1 0 0 0 0
7 8 2 0 0 0 0
73 74 1 0 0 0 0
68 70 1 0 0 0 0
28 74 1 0 0 0 0
2 3 1 6 0 0 0
66 67 1 0 0 0 0
23 24 1 6 0 0 0
60 61 1 0 0 0 0
28 27 1 0 0 0 0
74 23 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
25 23 1 0 0 0 0
32 33 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
57 66 1 0 0 0 0
12 13 1 0 0 0 0
66 64 1 0 0 0 0
13 14 1 0 0 0 0
64 62 1 0 0 0 0
25 76 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 6 1 0 0 0 0
76 6 1 0 0 0 0
62 59 1 0 0 0 0
32 31 1 0 0 0 0
33 68 1 0 0 0 0
68 71 1 0 0 0 0
29 31 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
29 71 1 0 0 0 0
47 48 1 0 0 0 0
76 77 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 77 1 0 0 0 0
59 58 1 0 0 0 0
29 30 1 1 0 0 0
58 57 1 0 0 0 0
74 75 1 1 0 0 0
62 63 1 0 0 0 0
35 55 1 0 0 0 0
55 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
55 56 1 0 0 0 0
2 1 1 0 0 0 0
38 39 1 0 0 0 0
33 34 1 0 0 0 0
57 56 1 0 0 0 0
59 60 1 0 0 0 0
10 9 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
57138 1 6 0 0 0
62143 1 1 0 0 0
63144 1 0 0 0 0
64145 1 6 0 0 0
65146 1 0 0 0 0
66147 1 1 0 0 0
67148 1 0 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
59139 1 6 0 0 0
61142 1 0 0 0 0
32115 1 0 0 0 0
32116 1 0 0 0 0
33117 1 6 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
71155 1 6 0 0 0
72156 1 0 0 0 0
72157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
28109 1 6 0 0 0
26106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
22101 1 0 0 0 0
22102 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
76163 1 1 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
77164 1 0 0 0 0
77165 1 0 0 0 0
30110 1 0 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
70154 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
10 88 1 1 0 0 0
15 93 1 6 0 0 0
16 94 1 0 0 0 0
17 95 1 1 0 0 0
18 96 1 0 0 0 0
19 97 1 6 0 0 0
20 98 1 0 0 0 0
12 89 1 6 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
14 92 1 0 0 0 0
54136 1 0 0 0 0
44126 1 6 0 0 0
49131 1 1 0 0 0
50132 1 0 0 0 0
51133 1 6 0 0 0
52134 1 0 0 0 0
53135 1 1 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
46127 1 6 0 0 0
48130 1 0 0 0 0
35118 1 6 0 0 0
40123 1 6 0 0 0
41124 1 0 0 0 0
42125 1 1 0 0 0
55137 1 6 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
37119 1 1 0 0 0
39122 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031374
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1
> <INCHI_KEY>
MROYUZKXUGPCPD-WEHHMEJFSA-N
> <FORMULA>
C54H88O23
> <MOLECULAR_WEIGHT>
1105.275
> <EXACT_MASS>
1104.571639094
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
118.33119366155225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(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>
0.82
> <JCHEM_LOGP>
-0.9857415969999991
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.189309108121197
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750304539142716
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424
> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000005
> <JCHEM_REFRACTIVITY>
263.2956000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(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 NP0031374 (Aralia-saponin V)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
4.7375 7.7311 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 7.3250 -3.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8474 8.5012 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 7.0400 -4.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 6.0259 -5.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 4.6314 -4.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0982 3.8241 -4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 3.6663 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 3.3339 -6.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 2.6308 -6.5825 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2577 2.6712 -8.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 1.6909 -8.6871 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1486 0.6926 -9.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 1.3950 -10.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1117 1.0070 -7.7844 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0789 1.9883 -7.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 0.4145 -6.5220 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1271 -0.9586 -6.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 1.1758 -6.0670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1072 1.0200 -4.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 3.9567 -5.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 2.6105 -4.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 2.6936 -2.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6385 3.4451 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0741 3.5471 -2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 3.2431 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 2.0953 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 1.3328 -0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4752 0.0270 0.0645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6295 -1.0050 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 0.4541 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -0.6273 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 -1.1578 1.7160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -2.1991 2.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 -2.0129 3.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3661 -2.5009 4.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -2.5578 5.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0789 -2.9417 6.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -1.9792 5.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -3.5850 6.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3592 -3.7001 7.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -3.1327 5.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6655 -4.1980 6.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 -3.7369 6.8372 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5697 -3.7084 8.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -3.3134 9.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2456 -3.2676 10.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3324 -2.9275 11.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8757 -4.2828 8.8320 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0593 -3.8581 9.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 -4.3765 7.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2277 -5.3786 7.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -4.7162 6.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3570 -4.6435 5.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 -2.8329 4.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0994 -2.1750 4.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -1.7097 2.9188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1250 -0.3190 2.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 0.3193 1.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1081 1.7969 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 1.9148 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 0.1974 1.4478 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4576 0.7677 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4434 -1.2760 1.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8744 -1.3737 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -1.9336 2.7639 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2993 -3.3270 2.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -1.6762 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9560 -1.9633 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -3.0314 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 -0.5546 -0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3755 -0.8705 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 0.4068 -2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 1.1936 -2.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1974 0.3873 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 4.7631 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9662 6.0813 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 8.6042 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 6.9201 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 7.9879 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 9.4164 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 8.7105 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 8.2871 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 7.9699 -4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 6.6531 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.4287 -5.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 5.9436 -6.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 3.1731 -6.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6048 2.2621 -9.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 0.1808 -8.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 -0.0561 -9.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 2.1740 -9.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 0.2346 -8.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5615 2.2819 -8.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 0.4066 -5.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7652 -1.2825 -5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 0.6883 -6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 1.8428 -4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 3.7983 -6.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 4.6159 -5.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 1.9596 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 2.1618 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 3.4937 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 4.4804 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 2.9866 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 3.8593 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 1.4395 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8602 2.4947 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.0047 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -1.5857 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -0.5391 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.7354 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 0.7631 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 1.3330 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -0.1841 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -1.4518 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.3268 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -0.9516 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 -1.5572 6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -3.9164 5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -2.9685 7.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 -1.9089 4.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -4.5776 5.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -4.1715 7.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -2.2357 6.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9969 6.1247 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 6.1144 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
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39122 1 0
M END
PDB for NP0031374 (Aralia-saponin V)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 4.737 7.731 -1.898 0.00 0.00 C+0 HETATM 2 C UNK 0 3.805 7.325 -3.056 0.00 0.00 C+0 HETATM 3 C UNK 0 2.847 8.501 -3.328 0.00 0.00 C+0 HETATM 4 C UNK 0 4.665 7.040 -4.313 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 6.026 -5.244 0.00 0.00 C+0 HETATM 6 C UNK 0 3.824 4.631 -4.572 0.00 0.00 C+0 HETATM 7 C UNK 0 5.098 3.824 -4.894 0.00 0.00 C+0 HETATM 8 O UNK 0 6.050 3.666 -4.138 0.00 0.00 O+0 HETATM 9 O UNK 0 5.073 3.334 -6.163 0.00 0.00 O+0 HETATM 10 C UNK 0 6.256 2.631 -6.582 0.00 0.00 C+0 HETATM 11 O UNK 0 6.258 2.671 -8.018 0.00 0.00 O+0 HETATM 12 C UNK 0 7.077 1.691 -8.687 0.00 0.00 C+0 HETATM 13 C UNK 0 6.149 0.693 -9.393 0.00 0.00 C+0 HETATM 14 O UNK 0 5.319 1.395 -10.321 0.00 0.00 O+0 HETATM 15 C UNK 0 8.112 1.007 -7.784 0.00 0.00 C+0 HETATM 16 O UNK 0 9.079 1.988 -7.370 0.00 0.00 O+0 HETATM 17 C UNK 0 7.478 0.415 -6.522 0.00 0.00 C+0 HETATM 18 O UNK 0 7.127 -0.959 -6.750 0.00 0.00 O+0 HETATM 19 C UNK 0 6.223 1.176 -6.067 0.00 0.00 C+0 HETATM 20 O UNK 0 6.107 1.020 -4.645 0.00 0.00 O+0 HETATM 21 C UNK 0 2.572 3.957 -5.179 0.00 0.00 C+0 HETATM 22 C UNK 0 2.269 2.611 -4.522 0.00 0.00 C+0 HETATM 23 C UNK 0 1.991 2.694 -2.993 0.00 0.00 C+0 HETATM 24 C UNK 0 0.639 3.445 -2.808 0.00 0.00 C+0 HETATM 25 C UNK 0 3.074 3.547 -2.311 0.00 0.00 C+0 HETATM 26 C UNK 0 3.536 3.243 -1.081 0.00 0.00 C+0 HETATM 27 C UNK 0 3.091 2.095 -0.226 0.00 0.00 C+0 HETATM 28 C UNK 0 1.864 1.333 -0.768 0.00 0.00 C+0 HETATM 29 C UNK 0 1.475 0.027 0.065 0.00 0.00 C+0 HETATM 30 C UNK 0 2.630 -1.005 0.131 0.00 0.00 C+0 HETATM 31 C UNK 0 1.147 0.454 1.524 0.00 0.00 C+0 HETATM 32 C UNK 0 0.465 -0.627 2.361 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.823 -1.158 1.716 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.476 -2.199 2.460 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.593 -2.013 3.877 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.366 -2.501 4.428 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.342 -2.558 5.856 0.00 0.00 C+0 HETATM 38 C UNK 0 1.079 -2.942 6.279 0.00 0.00 C+0 HETATM 39 O UNK 0 2.005 -1.979 5.767 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.363 -3.585 6.328 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.359 -3.700 7.755 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.745 -3.133 5.871 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.666 -4.198 6.187 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.851 -3.737 6.837 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.570 -3.708 8.238 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.696 -3.313 9.027 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.246 -3.268 10.495 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.332 -2.928 11.352 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.876 -4.283 8.832 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.059 -3.858 9.518 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.220 -4.377 7.346 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.228 -5.379 7.132 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.992 -4.716 6.507 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.357 -4.644 5.114 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.822 -2.833 4.365 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.099 -2.175 4.219 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.439 -1.710 2.919 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.125 -0.319 2.870 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.527 0.319 1.645 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.108 1.797 1.698 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.683 1.915 1.680 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.043 0.197 1.448 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.458 0.768 0.204 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.443 -1.276 1.478 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.874 -1.374 1.379 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.957 -1.934 2.764 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.299 -3.327 2.705 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.575 -1.676 0.253 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.956 -1.963 -0.400 0.00 0.00 C+0 HETATM 70 C UNK 0 0.164 -3.031 0.265 0.00 0.00 C+0 HETATM 71 C UNK 0 0.162 -0.555 -0.570 0.00 0.00 C+0 HETATM 72 C UNK 0 0.376 -0.871 -2.065 0.00 0.00 C+0 HETATM 73 C UNK 0 0.695 0.407 -2.846 0.00 0.00 C+0 HETATM 74 C UNK 0 1.934 1.194 -2.337 0.00 0.00 C+0 HETATM 75 C UNK 0 3.197 0.387 -2.763 0.00 0.00 C+0 HETATM 76 C UNK 0 3.679 4.763 -3.024 0.00 0.00 C+0 HETATM 77 C UNK 0 2.966 6.081 -2.653 0.00 0.00 C+0 HETATM 78 H UNK 0 5.343 8.604 -2.168 0.00 0.00 H+0 HETATM 79 H UNK 0 5.424 6.920 -1.633 0.00 0.00 H+0 HETATM 80 H UNK 0 4.166 7.988 -1.000 0.00 0.00 H+0 HETATM 81 H UNK 0 3.400 9.416 -3.568 0.00 0.00 H+0 HETATM 82 H UNK 0 2.223 8.710 -2.452 0.00 0.00 H+0 HETATM 83 H UNK 0 2.180 8.287 -4.170 0.00 0.00 H+0 HETATM 84 H UNK 0 4.858 7.970 -4.862 0.00 0.00 H+0 HETATM 85 H UNK 0 5.651 6.653 -4.025 0.00 0.00 H+0 HETATM 86 H UNK 0 3.029 6.429 -5.557 0.00 0.00 H+0 HETATM 87 H UNK 0 4.599 5.944 -6.161 0.00 0.00 H+0 HETATM 88 H UNK 0 7.141 3.173 -6.227 0.00 0.00 H+0 HETATM 89 H UNK 0 7.605 2.262 -9.461 0.00 0.00 H+0 HETATM 90 H UNK 0 5.481 0.181 -8.695 0.00 0.00 H+0 HETATM 91 H UNK 0 6.720 -0.056 -9.949 0.00 0.00 H+0 HETATM 92 H UNK 0 4.979 2.174 -9.838 0.00 0.00 H+0 HETATM 93 H UNK 0 8.655 0.235 -8.341 0.00 0.00 H+0 HETATM 94 H UNK 0 9.562 2.282 -8.165 0.00 0.00 H+0 HETATM 95 H UNK 0 8.221 0.407 -5.715 0.00 0.00 H+0 HETATM 96 H UNK 0 6.765 -1.283 -5.901 0.00 0.00 H+0 HETATM 97 H UNK 0 5.327 0.688 -6.470 0.00 0.00 H+0 HETATM 98 H UNK 0 6.426 1.843 -4.215 0.00 0.00 H+0 HETATM 99 H UNK 0 2.699 3.798 -6.258 0.00 0.00 H+0 HETATM 100 H UNK 0 1.701 4.616 -5.090 0.00 0.00 H+0 HETATM 101 H UNK 0 3.120 1.960 -4.736 0.00 0.00 H+0 HETATM 102 H UNK 0 1.408 2.162 -5.033 0.00 0.00 H+0 HETATM 103 H UNK 0 0.316 3.494 -1.765 0.00 0.00 H+0 HETATM 104 H UNK 0 0.683 4.480 -3.151 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.166 2.987 -3.391 0.00 0.00 H+0 HETATM 106 H UNK 0 4.315 3.859 -0.634 0.00 0.00 H+0 HETATM 107 H UNK 0 3.957 1.440 -0.106 0.00 0.00 H+0 HETATM 108 H UNK 0 2.860 2.495 0.769 0.00 0.00 H+0 HETATM 109 H UNK 0 1.016 2.005 -0.577 0.00 0.00 H+0 HETATM 110 H UNK 0 2.624 -1.586 1.056 0.00 0.00 H+0 HETATM 111 H UNK 0 3.616 -0.539 0.109 0.00 0.00 H+0 HETATM 112 H UNK 0 2.599 -1.735 -0.679 0.00 0.00 H+0 HETATM 113 H UNK 0 2.062 0.763 2.044 0.00 0.00 H+0 HETATM 114 H UNK 0 0.488 1.333 1.512 0.00 0.00 H+0 HETATM 115 H UNK 0 0.240 -0.184 3.338 0.00 0.00 H+0 HETATM 116 H UNK 0 1.151 -1.452 2.576 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.532 -0.327 1.665 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.731 -0.952 4.116 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.558 -1.557 6.253 0.00 0.00 H+0 HETATM 120 H UNK 0 1.365 -3.916 5.870 0.00 0.00 H+0 HETATM 121 H UNK 0 1.185 -2.969 7.367 0.00 0.00 H+0 HETATM 122 H UNK 0 1.799 -1.909 4.815 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.142 -4.578 5.916 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.187 -4.172 7.984 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.018 -2.236 6.447 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.122 -2.732 6.488 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.008 -2.300 8.742 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.842 -4.237 10.806 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.449 -2.526 10.618 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.955 -2.810 12.244 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.622 -5.281 9.209 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.768 -3.529 10.399 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.666 -3.436 6.997 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.907 -5.200 7.816 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.674 -5.749 6.694 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.148 -5.220 5.044 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.885 -3.778 3.810 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.904 -2.273 2.148 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.993 -0.157 0.816 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.466 2.265 2.621 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.494 2.352 0.837 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.482 2.864 1.749 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.577 0.735 2.242 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.376 0.452 0.072 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.050 -1.800 0.598 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.073 -2.312 1.580 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.499 -1.516 3.622 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.047 -3.715 3.576 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.584 -2.596 0.236 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.502 -1.035 -0.595 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.855 -2.495 -1.351 0.00 0.00 H+0 HETATM 152 H UNK 0 0.454 -3.341 -0.744 0.00 0.00 H+0 HETATM 153 H UNK 0 1.060 -3.024 0.887 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.476 -3.826 0.667 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.556 0.284 -0.558 0.00 0.00 H+0 HETATM 156 H UNK 0 1.155 -1.621 -2.222 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.534 -1.288 -2.508 0.00 0.00 H+0 HETATM 158 H UNK 0 0.813 0.151 -3.906 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.205 1.026 -2.785 0.00 0.00 H+0 HETATM 160 H UNK 0 3.282 -0.571 -2.257 0.00 0.00 H+0 HETATM 161 H UNK 0 4.126 0.933 -2.575 0.00 0.00 H+0 HETATM 162 H UNK 0 3.174 0.132 -3.828 0.00 0.00 H+0 HETATM 163 H UNK 0 4.693 4.867 -2.611 0.00 0.00 H+0 HETATM 164 H UNK 0 1.997 6.125 -3.162 0.00 0.00 H+0 HETATM 165 H UNK 0 2.742 6.114 -1.579 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 4 77 1 CONECT 3 2 81 82 83 CONECT 4 5 2 84 85 CONECT 5 6 4 86 87 CONECT 6 7 21 76 5 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 88 CONECT 11 12 10 CONECT 12 15 11 13 89 CONECT 13 12 14 90 91 CONECT 14 13 92 CONECT 15 17 12 16 93 CONECT 16 15 94 CONECT 17 19 15 18 95 CONECT 18 17 96 CONECT 19 10 17 20 97 CONECT 20 19 98 CONECT 21 22 6 99 100 CONECT 22 23 21 101 102 CONECT 23 24 74 25 22 CONECT 24 23 103 104 105 CONECT 25 26 23 76 CONECT 26 25 27 106 CONECT 27 28 26 107 108 CONECT 28 29 74 27 109 CONECT 29 28 31 71 30 CONECT 30 29 110 111 112 CONECT 31 32 29 113 114 CONECT 32 33 31 115 116 CONECT 33 32 68 34 117 CONECT 34 33 35 CONECT 35 55 36 34 118 CONECT 36 37 35 CONECT 37 40 36 38 119 CONECT 38 39 37 120 121 CONECT 39 38 122 CONECT 40 42 37 41 123 CONECT 41 40 124 CONECT 42 55 40 43 125 CONECT 43 42 44 CONECT 44 53 45 43 126 CONECT 45 46 44 CONECT 46 49 45 47 127 CONECT 47 48 46 128 129 CONECT 48 47 130 CONECT 49 51 46 50 131 CONECT 50 49 132 CONECT 51 53 49 52 133 CONECT 52 51 134 CONECT 53 44 51 54 135 CONECT 54 53 136 CONECT 55 35 42 56 137 CONECT 56 55 57 CONECT 57 66 58 56 138 CONECT 58 59 57 CONECT 59 62 58 60 139 CONECT 60 61 59 140 141 CONECT 61 60 142 CONECT 62 64 59 63 143 CONECT 63 62 144 CONECT 64 65 66 62 145 CONECT 65 64 146 CONECT 66 67 57 64 147 CONECT 67 66 148 CONECT 68 69 70 33 71 CONECT 69 68 149 150 151 CONECT 70 68 152 153 154 CONECT 71 72 68 29 155 CONECT 72 71 73 156 157 CONECT 73 72 74 158 159 CONECT 74 73 28 23 75 CONECT 75 74 160 161 162 CONECT 76 25 6 77 163 CONECT 77 76 2 164 165 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 10 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 22 CONECT 102 22 CONECT 103 24 CONECT 104 24 CONECT 105 24 CONECT 106 26 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 30 CONECT 111 30 CONECT 112 30 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 32 CONECT 117 33 CONECT 118 35 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 44 CONECT 127 46 CONECT 128 47 CONECT 129 47 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 52 CONECT 135 53 CONECT 136 54 CONECT 137 55 CONECT 138 57 CONECT 139 59 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 63 CONECT 145 64 CONECT 146 65 CONECT 147 66 CONECT 148 67 CONECT 149 69 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 70 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 72 CONECT 158 73 CONECT 159 73 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 76 CONECT 164 77 CONECT 165 77 MASTER 0 0 0 0 0 0 0 0 165 0 346 0 END SMILES for NP0031374 (Aralia-saponin V)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031374 (Aralia-saponin V)InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1 3D Structure for NP0031374 (Aralia-saponin V) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H88O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.57164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(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)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(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])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-68H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MROYUZKXUGPCPD-WEHHMEJFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 30773358 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71307561 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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