Showing NP-Card for polygalasaponin H (NP0031967)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:54:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031967 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | polygalasaponin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | POLYGALASAPONIN H 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. polygalasaponin H is found in Polygala japonica. polygalasaponin H was first documented in 2006 (Li, T. -Z., et al.). Based on a literature review very few articles have been published on POLYGALASAPONIN H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031967 (polygalasaponin H)
Mrv1652306202100543D
157165 0 0 0 0 999 V2000
3.7697 -4.9804 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -4.7050 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0450 -3.4592 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -3.0557 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1828 -2.7935 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -1.8520 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3750 -0.4001 -0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2918 0.5693 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 0.6455 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.1608 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 1.7869 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6556 1.1397 1.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7912 2.1321 1.8566 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8381 3.2646 0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2472 2.7247 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 4.2970 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 3.9580 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2811 2.9888 0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 3.7345 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 4.1465 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 4.8470 -1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5801 5.2628 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0219 5.8847 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9203 4.9586 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 7.2095 -0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6352 8.4160 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7233 9.3772 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 8.0649 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 7.6554 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 7.0037 1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2854 6.0780 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 7.7859 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 7.6111 3.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 8.7485 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 6.2244 1.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7194 4.9983 2.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3026 4.5249 2.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4560 4.1447 1.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0075 2.7805 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 3.9839 1.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7097 5.2827 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 2.8475 2.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7443 2.2706 2.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0782 -0.0773 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -0.1567 -3.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6644 1.2628 -3.5075 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 2.0619 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.0277 -2.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 -1.4362 -3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -2.2540 -1.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -3.0623 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -4.1356 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2106 -4.3292 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -5.4409 0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8369 -6.4810 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -6.7313 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7823 -5.5327 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -5.8365 0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2662 -7.3557 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4243 -7.8809 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 -7.8636 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6470 -7.4268 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -7.7477 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5799 -9.1030 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -5.8607 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 -7.0376 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -8.1036 0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9722 -8.7898 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -9.8953 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8719 -10.9430 0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6669 -12.0188 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 -10.2957 1.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1993 -11.2601 2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -9.0576 1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7525 -8.4599 2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -5.8708 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 -4.1288 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 -5.1138 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -4.5843 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -2.1397 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 -1.9597 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.2998 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 0.5565 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 0.4067 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 2.5583 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 1.5867 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 3.5333 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 1.9692 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 2.2633 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 5.1278 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 4.7190 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8919 3.8409 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 4.4986 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 4.7257 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 2.5858 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 3.9554 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 4.1659 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 5.7303 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 6.1203 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 5.5011 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 4.1384 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 4.5312 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 7.5240 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 7.0360 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 8.8944 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 9.0212 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 8.9939 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 7.7367 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 5.4511 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 5.4118 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 6.6659 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 9.1429 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 6.9123 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 5.2652 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 4.1787 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 5.3341 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 3.6775 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.0575 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 2.8710 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 2.3108 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 6.1007 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 5.1206 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 5.6469 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 2.0102 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.2115 3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 3.0185 3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 1.4382 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -0.5864 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.7545 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 1.2557 -4.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 1.8021 -3.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -0.4750 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -2.1780 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -2.8723 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -3.8922 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -3.8493 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -3.4574 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -5.2923 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -7.1128 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8030 -5.3824 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -5.3730 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3655 -7.7222 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 -7.4824 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -8.9583 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3698 -7.8149 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -7.6236 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -9.2455 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -6.0583 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -7.6965 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 -10.3370 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -9.5415 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -11.3658 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -12.5432 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -10.0335 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -10.7355 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 -9.3586 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -7.7724 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
18 11 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
22 38 1 0 0 0 0
30 35 1 0 0 0 0
67 74 1 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
23 25 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
23 35 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
65 54 1 0 0 0 0
54 52 1 0 0 0 0
52 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 65 1 0 0 0 0
4 5 1 0 0 0 0
54 55 1 0 0 0 0
22 21 1 0 0 0 0
23 24 1 6 0 0 0
38 40 1 0 0 0 0
38 39 1 6 0 0 0
19 20 2 0 0 0 0
14 15 1 6 0 0 0
20 21 1 0 0 0 0
11 9 1 6 0 0 0
19 40 1 0 0 0 0
7 6 1 0 0 0 0
6 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
44 7 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
6 5 1 0 0 0 0
40 41 1 1 0 0 0
46 47 1 0 0 0 0
26 28 1 0 0 0 0
30 32 1 1 0 0 0
14 16 1 0 0 0 0
32 34 1 0 0 0 0
26 25 1 0 0 0 0
9 8 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
23 22 1 0 0 0 0
9 10 2 0 0 0 0
19 18 1 0 0 0 0
59 63 1 0 0 0 0
63 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
63 64 1 0 0 0 0
40 42 1 0 0 0 0
59 61 1 0 0 0 0
42 43 1 0 0 0 0
61 62 1 0 0 0 0
43 11 1 0 0 0 0
32 33 2 0 0 0 0
67 66 1 0 0 0 0
2 1 1 0 0 0 0
65 66 1 0 0 0 0
52 53 1 0 0 0 0
45 46 1 0 0 0 0
7 8 1 0 0 0 0
56 55 1 0 0 0 0
26105 1 1 0 0 0
28107 1 1 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
35113 1 1 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
22 99 1 1 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
18 95 1 6 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
27106 1 0 0 0 0
29108 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
67149 1 1 0 0 0
70152 1 6 0 0 0
71153 1 0 0 0 0
72154 1 1 0 0 0
73155 1 0 0 0 0
74156 1 6 0 0 0
75157 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
53137 1 0 0 0 0
65148 1 1 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
52136 1 1 0 0 0
54138 1 6 0 0 0
7 82 1 1 0 0 0
48132 1 1 0 0 0
49133 1 0 0 0 0
50134 1 6 0 0 0
51135 1 0 0 0 0
6 81 1 1 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
45128 1 6 0 0 0
47131 1 0 0 0 0
34112 1 0 0 0 0
63146 1 1 0 0 0
56139 1 6 0 0 0
58140 1 0 0 0 0
58141 1 0 0 0 0
60142 1 0 0 0 0
64147 1 0 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
M END
3D MOL for NP0031967 (polygalasaponin H)
RDKit 3D
157165 0 0 0 0 0 0 0 0999 V2000
3.7697 -4.9804 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -4.7050 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0450 -3.4592 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -3.0557 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1828 -2.7935 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -1.8520 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3750 -0.4001 -0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2918 0.5693 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 0.6455 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.1608 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 1.7869 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6556 1.1397 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 2.1321 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 3.2646 0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2472 2.7247 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 4.2970 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 3.9580 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 2.9888 0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 3.7345 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 4.1465 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 4.8470 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 5.2628 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0219 5.8847 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9203 4.9586 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 7.2095 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 8.4160 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7233 9.3772 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 8.0649 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 7.6554 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 7.0037 1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2854 6.0780 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 7.7859 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 7.6111 3.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 8.7485 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 6.2244 1.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7194 4.9983 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 4.5249 2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 4.1447 1.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0075 2.7805 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 3.9839 1.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7097 5.2827 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 2.8475 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 2.2706 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.0773 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -0.1567 -3.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6644 1.2628 -3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 2.0619 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.0277 -2.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 -1.4362 -3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -2.2540 -1.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -3.0623 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -4.1356 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2106 -4.3292 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -5.4409 0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4516 -5.8607 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.7610 5.5011 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 4.1384 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 4.5312 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0630 7.0360 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 8.8944 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 9.0212 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 8.9939 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 7.7367 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 5.4511 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 5.4118 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 6.6659 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 9.1429 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 6.9123 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 5.2652 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 4.1787 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 5.3341 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 3.6775 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.0575 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 2.8710 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 2.3108 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 6.1007 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 5.1206 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 5.6469 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 2.0102 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5150 -9.3586 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -7.7724 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
18 11 1 0
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36 37 1 0
37 38 1 0
22 38 1 0
30 35 1 0
67 74 1 0
74 72 1 0
72 70 1 0
70 69 1 0
69 68 1 0
68 67 1 0
70 71 1 0
72 73 1 0
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40 41 1 1
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9 10 2 0
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58140 1 0
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60142 1 0
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61143 1 0
61144 1 0
62145 1 0
M END
3D SDF for NP0031967 (polygalasaponin H)
Mrv1652306202100543D
157165 0 0 0 0 999 V2000
3.7697 -4.9804 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -4.7050 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0450 -3.4592 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -3.0557 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1828 -2.7935 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -1.8520 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3750 -0.4001 -0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2918 0.5693 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 0.6455 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.1608 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 1.7869 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6556 1.1397 1.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7912 2.1321 1.8566 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8381 3.2646 0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2472 2.7247 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 4.2970 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 3.9580 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2811 2.9888 0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 3.7345 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 4.1465 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 4.8470 -1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5801 5.2628 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0219 5.8847 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9203 4.9586 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 7.2095 -0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6352 8.4160 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7233 9.3772 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 8.0649 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 7.6554 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 7.0037 1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2854 6.0780 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 7.7859 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 7.6111 3.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 8.7485 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 6.2244 1.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7194 4.9983 2.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3026 4.5249 2.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4560 4.1447 1.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0075 2.7805 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 3.9839 1.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7097 5.2827 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 2.8475 2.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7443 2.2706 2.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0782 -0.0773 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -0.1567 -3.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6644 1.2628 -3.5075 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5565 2.0619 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.0277 -2.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 -1.4362 -3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -2.2540 -1.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -3.0623 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -4.1356 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2106 -4.3292 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -5.4409 0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2662 -7.3557 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4243 -7.8809 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 -7.8636 1.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6470 -7.4268 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -7.7477 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5799 -9.1030 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -5.8607 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 -7.0376 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -8.1036 0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9722 -8.7898 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -9.8953 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8719 -10.9430 0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6669 -12.0188 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 -10.2957 1.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1993 -11.2601 2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -9.0576 1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7525 -8.4599 2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -5.8708 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 -4.1288 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 -5.1138 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -4.5843 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -2.1397 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 -1.9597 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.2998 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 0.5565 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6827 2.5583 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 1.5867 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 3.5333 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 1.9692 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 2.2633 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 5.1278 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 4.7190 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8919 3.8409 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 4.4986 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 4.7257 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 2.5858 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3955 4.1659 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 5.7303 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 6.1203 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 5.5011 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 4.1384 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 4.5312 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 7.5240 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 7.0360 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 8.8944 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 9.0212 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 8.9939 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 7.7367 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 5.4511 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 5.4118 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 6.6659 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 9.1429 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 6.9123 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 5.2652 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 4.1787 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 5.3341 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 3.6775 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.0575 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 2.8710 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 2.3108 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 6.1007 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3472 2.0102 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4076 1.2557 -4.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 1.8021 -3.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -0.4750 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8109 -7.6236 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -9.2455 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -6.0583 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -7.6965 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 -10.3370 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -9.5415 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -11.3658 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -12.5432 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -10.0335 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -10.7355 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 -9.3586 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -7.7724 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
18 11 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
22 38 1 0 0 0 0
30 35 1 0 0 0 0
67 74 1 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
23 25 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
23 35 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
65 54 1 0 0 0 0
54 52 1 0 0 0 0
52 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 65 1 0 0 0 0
4 5 1 0 0 0 0
54 55 1 0 0 0 0
22 21 1 0 0 0 0
23 24 1 6 0 0 0
38 40 1 0 0 0 0
38 39 1 6 0 0 0
19 20 2 0 0 0 0
14 15 1 6 0 0 0
20 21 1 0 0 0 0
11 9 1 6 0 0 0
19 40 1 0 0 0 0
7 6 1 0 0 0 0
6 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
44 7 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
6 5 1 0 0 0 0
40 41 1 1 0 0 0
46 47 1 0 0 0 0
26 28 1 0 0 0 0
30 32 1 1 0 0 0
14 16 1 0 0 0 0
32 34 1 0 0 0 0
26 25 1 0 0 0 0
9 8 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
23 22 1 0 0 0 0
9 10 2 0 0 0 0
19 18 1 0 0 0 0
59 63 1 0 0 0 0
63 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
63 64 1 0 0 0 0
40 42 1 0 0 0 0
59 61 1 0 0 0 0
42 43 1 0 0 0 0
61 62 1 0 0 0 0
43 11 1 0 0 0 0
32 33 2 0 0 0 0
67 66 1 0 0 0 0
2 1 1 0 0 0 0
65 66 1 0 0 0 0
52 53 1 0 0 0 0
45 46 1 0 0 0 0
7 8 1 0 0 0 0
56 55 1 0 0 0 0
26105 1 1 0 0 0
28107 1 1 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
35113 1 1 0 0 0
36114 1 0 0 0 0
36115 1 0 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
22 99 1 1 0 0 0
20 96 1 0 0 0 0
21 97 1 0 0 0 0
21 98 1 0 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
18 95 1 6 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
13 85 1 0 0 0 0
13 86 1 0 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
27106 1 0 0 0 0
29108 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
41121 1 0 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
16 92 1 0 0 0 0
31109 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
67149 1 1 0 0 0
70152 1 6 0 0 0
71153 1 0 0 0 0
72154 1 1 0 0 0
73155 1 0 0 0 0
74156 1 6 0 0 0
75157 1 0 0 0 0
69150 1 0 0 0 0
69151 1 0 0 0 0
53137 1 0 0 0 0
65148 1 1 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
52136 1 1 0 0 0
54138 1 6 0 0 0
7 82 1 1 0 0 0
48132 1 1 0 0 0
49133 1 0 0 0 0
50134 1 6 0 0 0
51135 1 0 0 0 0
6 81 1 1 0 0 0
46129 1 0 0 0 0
46130 1 0 0 0 0
45128 1 6 0 0 0
47131 1 0 0 0 0
34112 1 0 0 0 0
63146 1 1 0 0 0
56139 1 6 0 0 0
58140 1 0 0 0 0
58141 1 0 0 0 0
60142 1 0 0 0 0
64147 1 0 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031967
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H82O23/c1-22-35(72-40-33(60)30(57)26(56)19-68-40)36(73-43-39(63)52(67,20-54)21-69-43)34(61)41(70-22)74-37-32(59)31(58)27(18-53)71-42(37)75-45(66)51-14-12-46(2,3)16-24(51)23-8-9-28-47(4)17-25(55)38(62)50(7,44(64)65)29(47)10-11-49(28,6)48(23,5)13-15-51/h8,22,24-43,53-63,67H,9-21H2,1-7H3,(H,64,65)/t22-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,47+,48+,49+,50-,51-,52+/m0/s1
> <INCHI_KEY>
VUUYDQJIFSHBPY-PYJSDDRSSA-N
> <FORMULA>
C52H82O23
> <MOLECULAR_WEIGHT>
1075.205
> <EXACT_MASS>
1074.5246889
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
111.72542546041603
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-0.6973711106666634
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.600432121081298
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466723193987973
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648694607843222
> <JCHEM_POLAR_SURFACE_AREA>
370.9700000000001
> <JCHEM_REFRACTIVITY>
253.12500000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031967 (polygalasaponin H)
RDKit 3D
157165 0 0 0 0 0 0 0 0999 V2000
3.7697 -4.9804 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -4.7050 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0450 -3.4592 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -3.0557 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1828 -2.7935 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -1.8520 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3750 -0.4001 -0.8928 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2918 0.5693 -0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 0.6455 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.1608 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 1.7869 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6556 1.1397 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 2.1321 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8381 3.2646 0.8139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2472 2.7247 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 4.2970 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 3.9580 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 2.9888 0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9449 3.7345 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 4.1465 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 4.8470 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 5.2628 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0219 5.8847 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9203 4.9586 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 7.2095 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 8.4160 -0.3399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7233 9.3772 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 8.0649 0.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8021 7.6554 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 7.0037 1.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2854 6.0780 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 7.7859 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 7.6111 3.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 8.7485 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 6.2244 1.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7194 4.9983 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 4.5249 2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 4.1447 1.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0075 2.7805 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 3.9839 1.7316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7097 5.2827 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 2.8475 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 2.2706 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.0773 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -0.1567 -3.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6644 1.2628 -3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 2.0619 -3.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.0277 -2.6692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 -1.4362 -3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -2.2540 -1.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8959 -3.0623 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -4.1356 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2106 -4.3292 2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -5.4409 0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8369 -6.4810 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -6.7313 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7823 -5.5327 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -5.8365 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 -7.3557 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4243 -7.8809 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 -7.8636 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 -7.4268 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -7.7477 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5799 -9.1030 0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -5.8607 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5639 -7.0376 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -8.1036 0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9722 -8.7898 -0.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 -9.8953 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 -10.9430 0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6669 -12.0188 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 -10.2957 1.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1993 -11.2601 2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -9.0576 1.0289 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7525 -8.4599 2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -5.8708 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 -4.1288 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1001 -5.1138 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -4.5843 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -2.1397 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 -1.9597 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.2998 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 0.5565 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 0.4067 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 2.5583 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 1.5867 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 3.5333 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 1.9692 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 2.2633 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 5.1278 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 4.7190 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8919 3.8409 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 4.4986 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 4.7257 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 2.5858 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 3.9554 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 4.1659 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 5.7303 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 6.1203 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 5.5011 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 4.1384 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 4.5312 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 7.5240 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 7.0360 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0763 8.8944 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 9.0212 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 8.9939 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 7.7367 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 5.4511 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 5.4118 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 6.6659 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 9.1429 3.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 6.9123 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 5.2652 3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 4.1787 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 5.3341 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 3.6775 3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.0575 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9857 2.8710 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 2.3108 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 6.1007 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 5.1206 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 5.6469 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 2.0102 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0435 3.2115 3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 3.0185 3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 1.4382 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -0.5864 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 1.7545 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 1.2557 -4.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 1.8021 -3.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -0.4750 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 -2.1780 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -2.8723 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -3.8922 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -3.8493 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 -3.4574 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -5.2923 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -7.1128 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8030 -5.3824 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -5.3730 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3655 -7.7222 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 -7.4824 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 -8.9583 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3698 -7.8149 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -7.6236 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -9.2455 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -6.0583 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -7.6965 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 -10.3370 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -9.5415 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 -11.3658 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -12.5432 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -10.0335 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5971 -10.7355 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 -9.3586 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -7.7724 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
18 11 1 0
35 36 1 0
36 37 1 0
37 38 1 0
22 38 1 0
30 35 1 0
67 74 1 0
74 72 1 0
72 70 1 0
70 69 1 0
69 68 1 0
68 67 1 0
70 71 1 0
72 73 1 0
74 75 1 0
23 25 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
23 35 1 0
26 27 1 0
28 29 1 0
65 54 1 0
54 52 1 0
52 4 1 0
4 3 1 0
3 2 1 0
2 65 1 0
4 5 1 0
54 55 1 0
22 21 1 0
23 24 1 6
38 40 1 0
38 39 1 6
19 20 2 0
14 15 1 6
20 21 1 0
11 9 1 6
19 40 1 0
7 6 1 0
6 50 1 0
50 48 1 0
48 45 1 0
45 44 1 0
44 7 1 0
48 49 1 0
50 51 1 0
6 5 1 0
40 41 1 1
46 47 1 0
26 28 1 0
30 32 1 1
14 16 1 0
32 34 1 0
26 25 1 0
9 8 1 0
28 30 1 0
30 31 1 0
23 22 1 0
9 10 2 0
19 18 1 0
59 63 1 0
63 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 6
63 64 1 0
40 42 1 0
59 61 1 0
42 43 1 0
61 62 1 0
43 11 1 0
32 33 2 0
67 66 1 0
2 1 1 0
65 66 1 0
52 53 1 0
45 46 1 0
7 8 1 0
56 55 1 0
26105 1 1
28107 1 1
25103 1 0
25104 1 0
35113 1 1
36114 1 0
36115 1 0
37116 1 0
37117 1 0
22 99 1 1
20 96 1 0
21 97 1 0
21 98 1 0
42124 1 0
42125 1 0
43126 1 0
43127 1 0
18 95 1 6
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
17 93 1 0
17 94 1 0
27106 1 0
29108 1 0
24100 1 0
24101 1 0
24102 1 0
39118 1 0
39119 1 0
39120 1 0
15 87 1 0
15 88 1 0
15 89 1 0
41121 1 0
41122 1 0
41123 1 0
16 90 1 0
16 91 1 0
16 92 1 0
31109 1 0
31110 1 0
31111 1 0
67149 1 1
70152 1 6
71153 1 0
72154 1 1
73155 1 0
74156 1 6
75157 1 0
69150 1 0
69151 1 0
53137 1 0
65148 1 1
4 80 1 1
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 6
52136 1 1
54138 1 6
7 82 1 1
48132 1 1
49133 1 0
50134 1 6
51135 1 0
6 81 1 1
46129 1 0
46130 1 0
45128 1 6
47131 1 0
34112 1 0
63146 1 1
56139 1 6
58140 1 0
58141 1 0
60142 1 0
64147 1 0
61143 1 0
61144 1 0
62145 1 0
M END
PDB for NP0031967 (polygalasaponin H)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 3.770 -4.980 -0.063 0.00 0.00 C+0 HETATM 2 C UNK 0 2.271 -4.705 -0.124 0.00 0.00 C+0 HETATM 3 O UNK 0 2.045 -3.459 0.550 0.00 0.00 O+0 HETATM 4 C UNK 0 0.671 -3.056 0.597 0.00 0.00 C+0 HETATM 5 O UNK 0 0.183 -2.793 -0.720 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.911 -1.852 -0.759 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.375 -0.400 -0.893 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.292 0.569 -0.365 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.345 0.646 0.991 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.792 -0.161 1.732 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.255 1.787 1.484 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.656 1.140 1.618 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.791 2.132 1.857 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.838 3.265 0.814 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.247 2.725 -0.570 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.897 4.297 1.247 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.460 3.958 0.754 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.281 2.989 0.505 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.945 3.735 0.445 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.496 4.146 -0.759 0.00 0.00 C+0 HETATM 21 C UNK 0 0.806 4.847 -1.024 0.00 0.00 C+0 HETATM 22 C UNK 0 1.580 5.263 0.247 0.00 0.00 C+0 HETATM 23 C UNK 0 3.022 5.885 -0.034 0.00 0.00 C+0 HETATM 24 C UNK 0 3.920 4.959 -0.889 0.00 0.00 C+0 HETATM 25 C UNK 0 2.839 7.210 -0.854 0.00 0.00 C+0 HETATM 26 C UNK 0 3.635 8.416 -0.340 0.00 0.00 C+0 HETATM 27 O UNK 0 3.723 9.377 -1.399 0.00 0.00 O+0 HETATM 28 C UNK 0 5.055 8.065 0.133 0.00 0.00 C+0 HETATM 29 O UNK 0 5.802 7.655 -1.027 0.00 0.00 O+0 HETATM 30 C UNK 0 5.051 7.004 1.273 0.00 0.00 C+0 HETATM 31 C UNK 0 6.285 6.078 1.181 0.00 0.00 C+0 HETATM 32 C UNK 0 5.206 7.786 2.587 0.00 0.00 C+0 HETATM 33 O UNK 0 6.053 7.611 3.449 0.00 0.00 O+0 HETATM 34 O UNK 0 4.280 8.749 2.761 0.00 0.00 O+0 HETATM 35 C UNK 0 3.684 6.224 1.345 0.00 0.00 C+0 HETATM 36 C UNK 0 3.719 4.998 2.277 0.00 0.00 C+0 HETATM 37 C UNK 0 2.303 4.525 2.599 0.00 0.00 C+0 HETATM 38 C UNK 0 1.456 4.145 1.353 0.00 0.00 C+0 HETATM 39 C UNK 0 2.007 2.781 0.828 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.129 3.984 1.732 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.710 5.283 2.371 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.325 2.848 2.780 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.744 2.271 2.861 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.078 -0.077 -2.258 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.194 -0.157 -3.167 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.664 1.263 -3.507 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.557 2.062 -3.926 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.353 -1.028 -2.669 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.184 -1.436 -3.758 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.784 -2.254 -1.960 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.896 -3.062 -1.526 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.188 -4.136 1.287 0.00 0.00 C+0 HETATM 53 O UNK 0 0.211 -4.329 2.654 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.025 -5.441 0.494 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.837 -6.481 1.073 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.004 -6.731 0.284 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.782 -5.533 0.093 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.150 -5.837 0.447 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.266 -7.356 0.500 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.424 -7.881 -0.838 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.422 -7.864 1.355 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.647 -7.427 0.761 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.895 -7.748 1.008 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.580 -9.103 0.691 0.00 0.00 O+0 HETATM 65 C UNK 0 1.452 -5.861 0.493 0.00 0.00 C+0 HETATM 66 O UNK 0 1.564 -7.038 -0.320 0.00 0.00 O+0 HETATM 67 C UNK 0 2.304 -8.104 0.282 0.00 0.00 C+0 HETATM 68 O UNK 0 2.972 -8.790 -0.782 0.00 0.00 O+0 HETATM 69 C UNK 0 3.749 -9.895 -0.326 0.00 0.00 C+0 HETATM 70 C UNK 0 2.872 -10.943 0.350 0.00 0.00 C+0 HETATM 71 O UNK 0 3.667 -12.019 0.851 0.00 0.00 O+0 HETATM 72 C UNK 0 2.106 -10.296 1.501 0.00 0.00 C+0 HETATM 73 O UNK 0 1.199 -11.260 2.063 0.00 0.00 O+0 HETATM 74 C UNK 0 1.342 -9.058 1.029 0.00 0.00 C+0 HETATM 75 O UNK 0 0.753 -8.460 2.194 0.00 0.00 O+0 HETATM 76 H UNK 0 4.042 -5.871 -0.637 0.00 0.00 H+0 HETATM 77 H UNK 0 4.330 -4.129 -0.464 0.00 0.00 H+0 HETATM 78 H UNK 0 4.100 -5.114 0.973 0.00 0.00 H+0 HETATM 79 H UNK 0 2.008 -4.584 -1.183 0.00 0.00 H+0 HETATM 80 H UNK 0 0.669 -2.140 1.194 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.510 -1.960 0.151 0.00 0.00 H+0 HETATM 82 H UNK 0 0.582 -0.300 -0.366 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.882 0.557 0.715 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.651 0.407 2.436 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.683 2.558 2.862 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.744 1.587 1.863 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.287 3.533 -1.309 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.555 1.969 -0.952 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.241 2.263 -0.531 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.954 5.128 0.535 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.664 4.719 2.231 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.892 3.841 1.310 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.314 4.499 1.692 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.470 4.726 -0.032 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.463 2.586 -0.498 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.088 3.955 -1.654 0.00 0.00 H+0 HETATM 97 H UNK 0 1.395 4.166 -1.644 0.00 0.00 H+0 HETATM 98 H UNK 0 0.597 5.730 -1.638 0.00 0.00 H+0 HETATM 99 H UNK 0 1.028 6.120 0.655 0.00 0.00 H+0 HETATM 100 H UNK 0 4.761 5.501 -1.327 0.00 0.00 H+0 HETATM 101 H UNK 0 4.360 4.138 -0.322 0.00 0.00 H+0 HETATM 102 H UNK 0 3.392 4.531 -1.743 0.00 0.00 H+0 HETATM 103 H UNK 0 1.787 7.524 -0.861 0.00 0.00 H+0 HETATM 104 H UNK 0 3.063 7.036 -1.916 0.00 0.00 H+0 HETATM 105 H UNK 0 3.076 8.894 0.471 0.00 0.00 H+0 HETATM 106 H UNK 0 4.403 9.021 -2.005 0.00 0.00 H+0 HETATM 107 H UNK 0 5.541 8.994 0.459 0.00 0.00 H+0 HETATM 108 H UNK 0 6.749 7.737 -0.812 0.00 0.00 H+0 HETATM 109 H UNK 0 6.282 5.451 0.287 0.00 0.00 H+0 HETATM 110 H UNK 0 6.366 5.412 2.047 0.00 0.00 H+0 HETATM 111 H UNK 0 7.212 6.666 1.162 0.00 0.00 H+0 HETATM 112 H UNK 0 4.501 9.143 3.633 0.00 0.00 H+0 HETATM 113 H UNK 0 2.973 6.912 1.830 0.00 0.00 H+0 HETATM 114 H UNK 0 4.203 5.265 3.225 0.00 0.00 H+0 HETATM 115 H UNK 0 4.307 4.179 1.854 0.00 0.00 H+0 HETATM 116 H UNK 0 1.832 5.334 3.162 0.00 0.00 H+0 HETATM 117 H UNK 0 2.363 3.678 3.293 0.00 0.00 H+0 HETATM 118 H UNK 0 2.146 2.058 1.638 0.00 0.00 H+0 HETATM 119 H UNK 0 2.986 2.871 0.364 0.00 0.00 H+0 HETATM 120 H UNK 0 1.353 2.311 0.088 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.812 6.101 1.651 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.704 5.121 2.795 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.114 5.647 3.210 0.00 0.00 H+0 HETATM 124 H UNK 0 0.347 2.010 2.588 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.044 3.212 3.777 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.420 3.018 3.290 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.735 1.438 3.577 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.781 -0.586 -4.089 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.104 1.755 -2.637 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.408 1.256 -4.310 0.00 0.00 H+0 HETATM 131 H UNK 0 0.190 1.802 -3.351 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.003 -0.475 -1.981 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.720 -2.178 -3.409 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.228 -2.872 -2.676 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.539 -3.892 -1.145 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.243 -3.849 1.310 0.00 0.00 H+0 HETATM 137 H UNK 0 0.222 -3.457 3.087 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.329 -5.292 -0.552 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.693 -7.113 -0.697 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.803 -5.382 -0.304 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.340 -5.373 1.421 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.365 -7.722 -1.063 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.370 -7.482 2.380 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.438 -8.958 1.375 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.370 -7.815 1.289 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.811 -7.624 2.095 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.925 -9.245 -0.215 0.00 0.00 H+0 HETATM 148 H UNK 0 1.772 -6.058 1.524 0.00 0.00 H+0 HETATM 149 H UNK 0 3.065 -7.697 0.960 0.00 0.00 H+0 HETATM 150 H UNK 0 4.255 -10.337 -1.191 0.00 0.00 H+0 HETATM 151 H UNK 0 4.543 -9.541 0.345 0.00 0.00 H+0 HETATM 152 H UNK 0 2.164 -11.366 -0.373 0.00 0.00 H+0 HETATM 153 H UNK 0 3.058 -12.543 1.409 0.00 0.00 H+0 HETATM 154 H UNK 0 2.794 -10.034 2.315 0.00 0.00 H+0 HETATM 155 H UNK 0 0.597 -10.736 2.630 0.00 0.00 H+0 HETATM 156 H UNK 0 0.515 -9.359 0.374 0.00 0.00 H+0 HETATM 157 H UNK 0 0.131 -7.772 1.870 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 65 1 79 CONECT 3 4 2 CONECT 4 52 3 5 80 CONECT 5 4 6 CONECT 6 7 50 5 81 CONECT 7 6 44 8 82 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 18 12 9 43 CONECT 12 11 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 17 15 16 CONECT 15 14 87 88 89 CONECT 16 14 90 91 92 CONECT 17 18 14 93 94 CONECT 18 11 17 19 95 CONECT 19 20 40 18 CONECT 20 19 21 96 CONECT 21 22 20 97 98 CONECT 22 38 21 23 99 CONECT 23 25 35 24 22 CONECT 24 23 100 101 102 CONECT 25 23 26 103 104 CONECT 26 27 28 25 105 CONECT 27 26 106 CONECT 28 29 26 30 107 CONECT 29 28 108 CONECT 30 35 32 28 31 CONECT 31 30 109 110 111 CONECT 32 30 34 33 CONECT 33 32 CONECT 34 32 112 CONECT 35 36 30 23 113 CONECT 36 35 37 114 115 CONECT 37 36 38 116 117 CONECT 38 37 22 40 39 CONECT 39 38 118 119 120 CONECT 40 38 19 41 42 CONECT 41 40 121 122 123 CONECT 42 40 43 124 125 CONECT 43 42 11 126 127 CONECT 44 45 7 CONECT 45 48 44 46 128 CONECT 46 47 45 129 130 CONECT 47 46 131 CONECT 48 50 45 49 132 CONECT 49 48 133 CONECT 50 6 48 51 134 CONECT 51 50 135 CONECT 52 54 4 53 136 CONECT 53 52 137 CONECT 54 65 52 55 138 CONECT 55 54 56 CONECT 56 63 57 55 139 CONECT 57 56 58 CONECT 58 57 59 140 141 CONECT 59 63 58 60 61 CONECT 60 59 142 CONECT 61 59 62 143 144 CONECT 62 61 145 CONECT 63 59 56 64 146 CONECT 64 63 147 CONECT 65 54 2 66 148 CONECT 66 67 65 CONECT 67 74 68 66 149 CONECT 68 69 67 CONECT 69 70 68 150 151 CONECT 70 72 69 71 152 CONECT 71 70 153 CONECT 72 74 70 73 154 CONECT 73 72 155 CONECT 74 67 72 75 156 CONECT 75 74 157 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 18 CONECT 96 20 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 24 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 31 CONECT 110 31 CONECT 111 31 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 36 CONECT 116 37 CONECT 117 37 CONECT 118 39 CONECT 119 39 CONECT 120 39 CONECT 121 41 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 42 CONECT 126 43 CONECT 127 43 CONECT 128 45 CONECT 129 46 CONECT 130 46 CONECT 131 47 CONECT 132 48 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 56 CONECT 140 58 CONECT 141 58 CONECT 142 60 CONECT 143 61 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 65 CONECT 149 67 CONECT 150 69 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 72 CONECT 155 73 CONECT 156 74 CONECT 157 75 MASTER 0 0 0 0 0 0 0 0 157 0 330 0 END SMILES for NP0031967 (polygalasaponin H)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0031967 (polygalasaponin H)InChI=1S/C52H82O23/c1-22-35(72-40-33(60)30(57)26(56)19-68-40)36(73-43-39(63)52(67,20-54)21-69-43)34(61)41(70-22)74-37-32(59)31(58)27(18-53)71-42(37)75-45(66)51-14-12-46(2,3)16-24(51)23-8-9-28-47(4)17-25(55)38(62)50(7,44(64)65)29(47)10-11-49(28,6)48(23,5)13-15-51/h8,22,24-43,53-63,67H,9-21H2,1-7H3,(H,64,65)/t22-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,47+,48+,49+,50-,51-,52+/m0/s1 3D Structure for NP0031967 (polygalasaponin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H82O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.52469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H82O23/c1-22-35(72-40-33(60)30(57)26(56)19-68-40)36(73-43-39(63)52(67,20-54)21-69-43)34(61)41(70-22)74-37-32(59)31(58)27(18-53)71-42(37)75-45(66)51-14-12-46(2,3)16-24(51)23-8-9-28-47(4)17-25(55)38(62)50(7,44(64)65)29(47)10-11-49(28,6)48(23,5)13-15-51/h8,22,24-43,53-63,67H,9-21H2,1-7H3,(H,64,65)/t22-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,47+,48+,49+,50-,51-,52+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VUUYDQJIFSHBPY-PYJSDDRSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| 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 | 9882647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11707924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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