Showing NP-Card for Soyasaponine I (NP0003184)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003184 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Soyasaponine I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Soyasaponine I is found in Unknown-fungus imperfecti. Soyasaponine I was first documented in 1999 (PMID: 10695676). Based on a literature review very few articles have been published on 6-{[(4S,6aR,7S,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,7,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003184 (Soyasaponine I)
Mrv1652307012117073D
144151 0 0 0 0 999 V2000
-11.0988 -0.8755 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 0.0351 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8769 -0.5704 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 0.2602 0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7743 -0.5689 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.2543 1.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4073 -0.1349 0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0022 1.1768 0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.5608 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 2.5788 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9961 2.1158 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 2.3151 1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7724 3.3883 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0106 2.9437 0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7084 1.9454 1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5075 2.9027 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 1.1751 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 -0.2398 2.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2053 -0.8551 1.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3995 0.0778 1.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0064 0.3708 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -0.6990 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2041 -0.7481 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -0.0608 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.8531 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7861 1.2240 0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1910 -1.6096 -1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7876 -2.0820 -2.8359 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9054 -2.9501 -3.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3052 -2.5139 -4.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -4.3928 -3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0977 -3.0085 -2.4864 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5691 -1.6765 -2.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4146 -1.0161 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4651 -0.7798 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3576 0.3596 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 -0.1452 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8422 -0.4843 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4229 -1.7082 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 1.1486 2.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1851 -0.1181 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 1.0465 3.4919 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6804 0.8876 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 3.5006 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 3.1268 -2.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2012 2.3025 -2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 1.9723 -4.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 1.9067 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 2.4927 -2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3973 3.2563 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.1357 -1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1887 1.0533 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -0.7694 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -2.1279 1.7377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0909 -2.8973 0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7403 -2.7415 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 -2.5201 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6073 -2.9058 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 -1.2831 2.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9438 -1.4756 3.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2519 0.9224 -0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7205 2.2463 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7060 1.1100 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8842 1.1340 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 0.0742 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9182 0.3517 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6092 -1.5407 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9069 -0.2424 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6442 -1.4529 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1453 1.0166 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6972 1.0304 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 0.6906 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 -0.6001 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.6358 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 3.2040 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 2.8198 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 3.5385 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 4.3462 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 2.6026 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 3.8838 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.5788 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 3.9245 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 3.0997 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.6753 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -0.9536 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -0.3748 3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.2007 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.7299 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 0.3874 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 1.2407 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 -0.5131 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -1.7904 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.1398 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.3466 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 1.7318 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 1.9569 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4400 -2.5168 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -2.7379 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -1.2896 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5745 -3.3675 -5.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 -2.0100 -5.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 -1.8273 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -4.3765 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 -4.9759 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 -4.8757 -4.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9336 -3.4535 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9359 -3.7334 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2066 -1.8980 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 -0.4297 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 1.1458 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3524 0.8542 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4018 0.0647 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7739 -0.4633 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8491 0.9776 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 0.3498 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9967 -1.4656 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -2.2902 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -2.4111 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.8659 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -0.6274 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 0.1583 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 2.0283 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 0.2965 4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 0.1722 4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 4.0715 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 0.9253 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.5320 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 3.9248 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 2.9550 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 0.8647 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -2.4920 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 -2.7161 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -3.9882 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 -3.6062 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -3.3531 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6049 -3.0309 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 -0.8421 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1393 -0.7057 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 0.4036 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 2.5375 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0295 2.1109 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5182 0.2838 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2989 -0.9255 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2870 -0.2912 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 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 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
17 40 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
10 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
7 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
4 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 2 1 0 0 0 0
59 6 1 0 0 0 0
51 9 1 0 0 0 0
40 12 1 0 0 0 0
26 15 1 0 0 0 0
35 27 1 0 0 0 0
26 20 1 0 0 0 0
38 22 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
2 70 1 1 0 0 0
4 71 1 1 0 0 0
6 72 1 1 0 0 0
7 73 1 6 0 0 0
9 74 1 6 0 0 0
10 75 1 1 0 0 0
12 76 1 1 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
14 79 1 0 0 0 0
14 80 1 0 0 0 0
16 81 1 0 0 0 0
16 82 1 0 0 0 0
16 83 1 0 0 0 0
17 84 1 1 0 0 0
18 85 1 0 0 0 0
18 86 1 0 0 0 0
19 87 1 0 0 0 0
19 88 1 0 0 0 0
21 89 1 0 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
22 92 1 1 0 0 0
24 93 1 0 0 0 0
25 94 1 0 0 0 0
25 95 1 0 0 0 0
26 96 1 6 0 0 0
27 97 1 1 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
30100 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
36110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 1 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
39118 1 0 0 0 0
41119 1 0 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
45125 1 6 0 0 0
48126 1 0 0 0 0
49127 1 6 0 0 0
50128 1 0 0 0 0
51129 1 1 0 0 0
52130 1 0 0 0 0
54131 1 1 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 1 0 0 0
58136 1 0 0 0 0
59137 1 1 0 0 0
60138 1 0 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
63141 1 1 0 0 0
64142 1 0 0 0 0
65143 1 6 0 0 0
66144 1 0 0 0 0
M END
3D MOL for NP0003184 (Soyasaponine I)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-11.0988 -0.8755 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 0.0351 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8769 -0.5704 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 0.2602 0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7743 -0.5689 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.2543 1.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4073 -0.1349 0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0022 1.1768 0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.5608 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 2.5788 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9961 2.1158 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 2.3151 1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7724 3.3883 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 2.9437 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 1.9454 1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5075 2.9027 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 1.1751 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 -0.2398 2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -0.8551 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 0.0778 1.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0064 0.3708 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -0.6990 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2041 -0.7481 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -0.0608 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.8531 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 1.2240 0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1910 -1.6096 -1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7876 -2.0820 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9054 -2.9501 -3.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3052 -2.5139 -4.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -4.3928 -3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0977 -3.0085 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5691 -1.6765 -2.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4146 -1.0161 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4651 -0.7798 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3576 0.3596 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 -0.1452 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8422 -0.4843 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4229 -1.7082 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 1.1486 2.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1851 -0.1181 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 1.0465 3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 0.8876 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 3.5006 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 3.1268 -2.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2012 2.3025 -2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 1.9723 -4.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 1.9067 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 2.4927 -2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3973 3.2563 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.1357 -1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1887 1.0533 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -0.7694 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -2.1279 1.7377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0909 -2.8973 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 -2.7415 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 -2.5201 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6073 -2.9058 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 -1.2831 2.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9438 -1.4756 3.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2519 0.9224 -0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7205 2.2463 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7060 1.1100 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8842 1.1340 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 0.0742 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9182 0.3517 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.9069 -0.2424 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0984 3.5385 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 4.3462 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 2.6026 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 3.8838 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.5788 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 3.9245 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 3.0997 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.6753 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6327 -1.7299 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 0.3874 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 1.2407 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 -0.5131 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4387 -2.0100 -5.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 -1.8273 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -4.3765 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 -4.9759 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 -4.8757 -4.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9359 -3.7334 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2066 -1.8980 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 -0.4297 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 1.1458 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 1 0
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18 19 1 0
19 20 1 0
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28 29 1 0
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33 35 1 0
35 36 1 6
35 37 1 0
37 38 1 0
38 39 1 0
17 40 1 0
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40 42 1 0
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51 52 1 0
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30100 1 0
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31103 1 0
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60138 1 0
61139 1 6
62140 1 0
63141 1 1
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65143 1 6
66144 1 0
M END
3D SDF for NP0003184 (Soyasaponine I)
Mrv1652307012117073D
144151 0 0 0 0 999 V2000
-11.0988 -0.8755 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 0.0351 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8769 -0.5704 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7743 -0.5689 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.2543 1.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4073 -0.1349 0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0022 1.1768 0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.5608 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 2.5788 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9961 2.1158 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 2.3151 1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7724 3.3883 1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0106 2.9437 0.5598 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7084 1.9454 1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5075 2.9027 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 1.1751 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 -0.2398 2.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2053 -0.8551 1.7415 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3995 0.0778 1.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0064 0.3708 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -0.6990 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2041 -0.7481 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -0.0608 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.8531 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7861 1.2240 0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1910 -1.6096 -1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7876 -2.0820 -2.8359 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.5691 -1.6765 -2.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3335 1.0465 3.4919 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6366 2.4927 -2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3973 3.2563 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.1357 -1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1887 1.0533 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0909 -2.8973 0.5773 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.7215 -1.2831 2.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2519 0.9224 -0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.7060 1.1100 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8842 1.1340 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 0.0742 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9182 0.3517 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6092 -1.5407 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.6442 -1.4529 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6972 1.0304 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2350 -0.6001 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0984 3.5385 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 4.3462 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 2.6026 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 3.8838 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.5788 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 3.9245 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 3.0997 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.6753 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -0.9536 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -0.3748 3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.2007 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.7299 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 0.3874 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 1.2407 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 -0.5131 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -1.7904 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.1398 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.3466 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 1.7318 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 1.9569 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4400 -2.5168 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -2.7379 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -1.2896 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5745 -3.3675 -5.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 -2.0100 -5.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 -1.8273 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -4.3765 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 -4.9759 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 -4.8757 -4.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9336 -3.4535 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9359 -3.7334 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0247 -0.4297 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 96 1 6 0 0 0
27 97 1 1 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
30100 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
36110 1 0 0 0 0
36111 1 0 0 0 0
36112 1 0 0 0 0
37113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 1 0 0 0
39116 1 0 0 0 0
39117 1 0 0 0 0
39118 1 0 0 0 0
41119 1 0 0 0 0
41120 1 0 0 0 0
41121 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
43124 1 0 0 0 0
45125 1 6 0 0 0
48126 1 0 0 0 0
49127 1 6 0 0 0
50128 1 0 0 0 0
51129 1 1 0 0 0
52130 1 0 0 0 0
54131 1 1 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
56134 1 0 0 0 0
57135 1 1 0 0 0
58136 1 0 0 0 0
59137 1 1 0 0 0
60138 1 0 0 0 0
61139 1 6 0 0 0
62140 1 0 0 0 0
63141 1 1 0 0 0
64142 1 0 0 0 0
65143 1 6 0 0 0
66144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003184
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C5[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/c1-20-15-47(7)23(16-44(3,4)17-27(47)51)22-9-10-25-45(5)14-12-28(48(8,19-50)26(45)11-13-46(25,6)29(20)22)63-43-39(35(57)34(56)37(64-43)40(59)60)66-42-38(33(55)31(53)24(18-49)62-42)65-41-36(58)32(54)30(52)21(2)61-41/h9,20-21,23-39,41-43,49-58H,10-19H2,1-8H3,(H,59,60)/t20-,21+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,41-,42+,43-,45+,46+,47+,48+/m0/s1
> <INCHI_KEY>
HAQYPCUZKKYSEF-VBNZKLTDSA-N
> <FORMULA>
C48H78O18
> <MOLECULAR_WEIGHT>
943.134
> <EXACT_MASS>
942.518815672
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
100.73528773907697
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bS,7S,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,7,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.89
> <JCHEM_LOGP>
0.9332081546666674
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.048865762032221
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772495015
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674430892787
> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996
> <JCHEM_REFRACTIVITY>
230.83460000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bS,7S,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,7,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003184 (Soyasaponine I)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-11.0988 -0.8755 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 0.0351 1.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8769 -0.5704 1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 0.2602 0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7743 -0.5689 0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.2543 1.3948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4073 -0.1349 0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0022 1.1768 0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 1.5608 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2280 2.5788 -0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9961 2.1158 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 2.3151 1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7724 3.3883 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 2.9437 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 1.9454 1.4937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5075 2.9027 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 1.1751 2.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 -0.2398 2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -0.8551 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 0.0778 1.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0064 0.3708 2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -0.6990 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2041 -0.7481 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2919 -0.0608 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 0.8531 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 1.2240 0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1910 -1.6096 -1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7876 -2.0820 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9054 -2.9501 -3.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3052 -2.5139 -4.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4246 -4.3928 -3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0977 -3.0085 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5691 -1.6765 -2.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4146 -1.0161 -2.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4651 -0.7798 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3576 0.3596 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7249 -0.1452 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8422 -0.4843 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4229 -1.7082 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 1.1486 2.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1851 -0.1181 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 1.0465 3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 0.8876 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 3.5006 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 3.1268 -2.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2012 2.3025 -2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 1.9723 -4.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 1.9067 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 2.4927 -2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3973 3.2563 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 2.1357 -1.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1887 1.0533 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -0.7694 1.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -2.1279 1.7377 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0909 -2.8973 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 -2.7415 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 -2.5201 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6073 -2.9058 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7215 -1.2831 2.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9438 -1.4756 3.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2519 0.9224 -0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7205 2.2463 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7060 1.1100 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8842 1.1340 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 0.0742 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9182 0.3517 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6092 -1.5407 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9069 -0.2424 2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6442 -1.4529 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1453 1.0166 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6972 1.0304 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 0.6906 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2350 -0.6001 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.6358 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 3.2040 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 2.8198 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 3.5385 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 4.3462 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 2.6026 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 3.8838 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.5788 3.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 3.9245 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 3.0997 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.6753 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -0.9536 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5128 -0.3748 3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.2007 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.7299 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 0.3874 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 1.2407 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6732 -0.5131 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -1.7904 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.1398 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.3466 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 1.7318 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 1.9569 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4400 -2.5168 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -2.7379 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -1.2896 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5745 -3.3675 -5.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 -2.0100 -5.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1719 -1.8273 -4.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -4.3765 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 -4.9759 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0516 -4.8757 -4.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9336 -3.4535 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9359 -3.7334 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2066 -1.8980 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0247 -0.4297 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 1.1458 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3524 0.8542 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4018 0.0647 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7739 -0.4633 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8491 0.9776 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9320 0.3498 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9967 -1.4656 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 -2.2902 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6006 -2.4111 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.8659 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5535 -0.6274 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 0.1583 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 2.0283 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 0.2965 4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 0.1722 4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2780 4.0715 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 0.9253 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.5320 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 3.9248 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 2.9550 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 0.8647 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -2.4920 2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 -2.7161 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 -3.9882 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 -3.6062 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 -3.3531 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6049 -3.0309 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 -0.8421 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1393 -0.7057 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 0.4036 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6262 2.5375 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0295 2.1109 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5182 0.2838 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2989 -0.9255 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2870 -0.2912 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 1
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 1
20 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
23 27 1 0
27 28 1 0
28 29 1 0
29 30 1 6
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 6
35 37 1 0
37 38 1 0
38 39 1 0
17 40 1 0
40 41 1 6
40 42 1 0
42 43 1 0
10 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
45 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
7 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
54 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
4 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 2 1 0
59 6 1 0
51 9 1 0
40 12 1 0
26 15 1 0
35 27 1 0
26 20 1 0
38 22 1 0
1 67 1 0
1 68 1 0
1 69 1 0
2 70 1 1
4 71 1 1
6 72 1 1
7 73 1 6
9 74 1 6
10 75 1 1
12 76 1 1
13 77 1 0
13 78 1 0
14 79 1 0
14 80 1 0
16 81 1 0
16 82 1 0
16 83 1 0
17 84 1 1
18 85 1 0
18 86 1 0
19 87 1 0
19 88 1 0
21 89 1 0
21 90 1 0
21 91 1 0
22 92 1 1
24 93 1 0
25 94 1 0
25 95 1 0
26 96 1 6
27 97 1 1
28 98 1 0
28 99 1 0
30100 1 0
30101 1 0
30102 1 0
31103 1 0
31104 1 0
31105 1 0
32106 1 0
32107 1 0
33108 1 1
34109 1 0
36110 1 0
36111 1 0
36112 1 0
37113 1 0
37114 1 0
38115 1 1
39116 1 0
39117 1 0
39118 1 0
41119 1 0
41120 1 0
41121 1 0
42122 1 0
42123 1 0
43124 1 0
45125 1 6
48126 1 0
49127 1 6
50128 1 0
51129 1 1
52130 1 0
54131 1 1
55132 1 0
55133 1 0
56134 1 0
57135 1 1
58136 1 0
59137 1 1
60138 1 0
61139 1 6
62140 1 0
63141 1 1
64142 1 0
65143 1 6
66144 1 0
M END
PDB for NP0003184 (Soyasaponine I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -11.099 -0.876 1.966 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.133 0.035 1.252 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.877 -0.570 1.234 0.00 0.00 O+0 HETATM 4 C UNK 0 -7.896 0.260 0.679 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.774 -0.569 0.519 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.772 -0.254 1.395 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.407 -0.135 0.824 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.002 1.177 0.770 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.240 1.561 -0.339 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.228 2.579 -0.009 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.996 2.116 0.225 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.293 2.315 1.344 0.00 0.00 C+0 HETATM 13 C UNK 0 0.772 3.388 1.292 0.00 0.00 C+0 HETATM 14 C UNK 0 2.011 2.944 0.560 0.00 0.00 C+0 HETATM 15 C UNK 0 2.708 1.945 1.494 0.00 0.00 C+0 HETATM 16 C UNK 0 3.507 2.903 2.426 0.00 0.00 C+0 HETATM 17 C UNK 0 1.780 1.175 2.315 0.00 0.00 C+0 HETATM 18 C UNK 0 2.192 -0.240 2.625 0.00 0.00 C+0 HETATM 19 C UNK 0 3.205 -0.855 1.742 0.00 0.00 C+0 HETATM 20 C UNK 0 4.399 0.078 1.454 0.00 0.00 C+0 HETATM 21 C UNK 0 5.006 0.371 2.764 0.00 0.00 C+0 HETATM 22 C UNK 0 5.396 -0.699 0.672 0.00 0.00 C+0 HETATM 23 C UNK 0 5.204 -0.748 -0.793 0.00 0.00 C+0 HETATM 24 C UNK 0 4.292 -0.061 -1.355 0.00 0.00 C+0 HETATM 25 C UNK 0 3.332 0.853 -0.672 0.00 0.00 C+0 HETATM 26 C UNK 0 3.786 1.224 0.719 0.00 0.00 C+0 HETATM 27 C UNK 0 6.191 -1.610 -1.497 0.00 0.00 C+0 HETATM 28 C UNK 0 5.788 -2.082 -2.836 0.00 0.00 C+0 HETATM 29 C UNK 0 6.905 -2.950 -3.391 0.00 0.00 C+0 HETATM 30 C UNK 0 7.305 -2.514 -4.808 0.00 0.00 C+0 HETATM 31 C UNK 0 6.425 -4.393 -3.573 0.00 0.00 C+0 HETATM 32 C UNK 0 8.098 -3.009 -2.486 0.00 0.00 C+0 HETATM 33 C UNK 0 8.569 -1.677 -2.001 0.00 0.00 C+0 HETATM 34 O UNK 0 9.415 -1.016 -2.893 0.00 0.00 O+0 HETATM 35 C UNK 0 7.465 -0.780 -1.497 0.00 0.00 C+0 HETATM 36 C UNK 0 7.358 0.360 -2.518 0.00 0.00 C+0 HETATM 37 C UNK 0 7.725 -0.145 -0.187 0.00 0.00 C+0 HETATM 38 C UNK 0 6.842 -0.484 0.973 0.00 0.00 C+0 HETATM 39 C UNK 0 7.423 -1.708 1.673 0.00 0.00 C+0 HETATM 40 C UNK 0 0.295 1.149 2.070 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.185 -0.118 1.418 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.334 1.046 3.492 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.680 0.888 3.486 0.00 0.00 O+0 HETATM 44 O UNK 0 -2.106 3.501 -1.038 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.290 3.127 -2.309 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.201 2.303 -2.914 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.355 1.972 -4.138 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.082 1.907 -2.208 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.637 2.493 -2.578 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.397 3.256 -3.445 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.310 2.136 -1.303 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.189 1.053 -1.567 0.00 0.00 O+0 HETATM 53 O UNK 0 -3.455 -0.769 1.701 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.614 -2.128 1.738 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.091 -2.897 0.577 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.740 -2.741 0.393 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.072 -2.520 1.996 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.607 -2.906 0.771 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.721 -1.283 2.543 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.944 -1.476 3.133 0.00 0.00 O+0 HETATM 61 C UNK 0 -8.252 0.922 -0.581 0.00 0.00 C+0 HETATM 62 O UNK 0 -7.721 2.246 -0.520 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.706 1.110 -0.878 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.884 1.134 -2.268 0.00 0.00 O+0 HETATM 65 C UNK 0 -10.554 0.074 -0.226 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.918 0.352 -0.337 0.00 0.00 O+0 HETATM 67 H UNK 0 -11.609 -1.541 1.251 0.00 0.00 H+0 HETATM 68 H UNK 0 -11.907 -0.242 2.435 0.00 0.00 H+0 HETATM 69 H UNK 0 -10.644 -1.453 2.789 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.145 1.017 1.726 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.697 1.030 1.474 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.092 0.691 1.948 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.235 -0.600 -0.164 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.919 0.636 -0.837 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.654 3.204 0.834 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.030 2.820 2.007 0.00 0.00 H+0 HETATM 77 H UNK 0 1.098 3.539 2.335 0.00 0.00 H+0 HETATM 78 H UNK 0 0.458 4.346 0.911 0.00 0.00 H+0 HETATM 79 H UNK 0 1.846 2.603 -0.440 0.00 0.00 H+0 HETATM 80 H UNK 0 2.600 3.884 0.436 0.00 0.00 H+0 HETATM 81 H UNK 0 3.448 2.579 3.477 0.00 0.00 H+0 HETATM 82 H UNK 0 3.035 3.925 2.451 0.00 0.00 H+0 HETATM 83 H UNK 0 4.503 3.100 2.028 0.00 0.00 H+0 HETATM 84 H UNK 0 1.829 1.675 3.347 0.00 0.00 H+0 HETATM 85 H UNK 0 1.308 -0.954 2.608 0.00 0.00 H+0 HETATM 86 H UNK 0 2.513 -0.375 3.704 0.00 0.00 H+0 HETATM 87 H UNK 0 2.870 -1.201 0.759 0.00 0.00 H+0 HETATM 88 H UNK 0 3.633 -1.730 2.257 0.00 0.00 H+0 HETATM 89 H UNK 0 4.328 0.387 3.643 0.00 0.00 H+0 HETATM 90 H UNK 0 5.643 1.241 2.882 0.00 0.00 H+0 HETATM 91 H UNK 0 5.673 -0.513 3.019 0.00 0.00 H+0 HETATM 92 H UNK 0 5.189 -1.790 0.968 0.00 0.00 H+0 HETATM 93 H UNK 0 4.187 -0.140 -2.444 0.00 0.00 H+0 HETATM 94 H UNK 0 2.360 0.347 -0.725 0.00 0.00 H+0 HETATM 95 H UNK 0 3.288 1.732 -1.369 0.00 0.00 H+0 HETATM 96 H UNK 0 4.612 1.957 0.561 0.00 0.00 H+0 HETATM 97 H UNK 0 6.440 -2.517 -0.881 0.00 0.00 H+0 HETATM 98 H UNK 0 4.885 -2.738 -2.699 0.00 0.00 H+0 HETATM 99 H UNK 0 5.467 -1.290 -3.539 0.00 0.00 H+0 HETATM 100 H UNK 0 7.574 -3.368 -5.441 0.00 0.00 H+0 HETATM 101 H UNK 0 6.439 -2.010 -5.280 0.00 0.00 H+0 HETATM 102 H UNK 0 8.172 -1.827 -4.800 0.00 0.00 H+0 HETATM 103 H UNK 0 5.391 -4.377 -3.961 0.00 0.00 H+0 HETATM 104 H UNK 0 6.558 -4.976 -2.652 0.00 0.00 H+0 HETATM 105 H UNK 0 7.052 -4.876 -4.379 0.00 0.00 H+0 HETATM 106 H UNK 0 8.934 -3.454 -3.092 0.00 0.00 H+0 HETATM 107 H UNK 0 7.936 -3.733 -1.656 0.00 0.00 H+0 HETATM 108 H UNK 0 9.207 -1.898 -1.090 0.00 0.00 H+0 HETATM 109 H UNK 0 10.025 -0.430 -2.340 0.00 0.00 H+0 HETATM 110 H UNK 0 8.101 1.146 -2.316 0.00 0.00 H+0 HETATM 111 H UNK 0 6.352 0.854 -2.362 0.00 0.00 H+0 HETATM 112 H UNK 0 7.402 0.065 -3.546 0.00 0.00 H+0 HETATM 113 H UNK 0 8.774 -0.463 0.117 0.00 0.00 H+0 HETATM 114 H UNK 0 7.849 0.978 -0.259 0.00 0.00 H+0 HETATM 115 H UNK 0 6.932 0.350 1.689 0.00 0.00 H+0 HETATM 116 H UNK 0 7.997 -1.466 2.564 0.00 0.00 H+0 HETATM 117 H UNK 0 8.086 -2.290 0.994 0.00 0.00 H+0 HETATM 118 H UNK 0 6.601 -2.411 1.940 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.634 -0.866 2.098 0.00 0.00 H+0 HETATM 120 H UNK 0 0.554 -0.627 0.789 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.019 0.158 0.741 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.106 2.028 3.963 0.00 0.00 H+0 HETATM 123 H UNK 0 0.220 0.297 4.088 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.942 0.172 4.097 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.278 4.072 -2.936 0.00 0.00 H+0 HETATM 126 H UNK 0 0.097 0.925 -2.055 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.426 1.532 -3.129 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.764 3.925 -3.859 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.867 2.955 -0.897 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.227 0.865 -2.537 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.069 -2.492 2.648 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.678 -2.716 -0.362 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.277 -3.988 0.812 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.353 -3.606 0.120 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.161 -3.353 2.694 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.605 -3.031 0.861 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.051 -0.842 3.310 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.139 -0.706 3.725 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.810 0.404 -1.460 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.626 2.538 0.401 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.030 2.111 -0.448 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.518 0.284 -2.633 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.299 -0.926 -0.643 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.287 -0.291 -1.017 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 1 3 65 70 CONECT 3 2 4 CONECT 4 3 5 61 71 CONECT 5 4 6 CONECT 6 5 7 59 72 CONECT 7 6 8 53 73 CONECT 8 7 9 CONECT 9 8 10 51 74 CONECT 10 9 11 44 75 CONECT 11 10 12 CONECT 12 11 13 40 76 CONECT 13 12 14 77 78 CONECT 14 13 15 79 80 CONECT 15 14 16 17 26 CONECT 16 15 81 82 83 CONECT 17 15 18 40 84 CONECT 18 17 19 85 86 CONECT 19 18 20 87 88 CONECT 20 19 21 22 26 CONECT 21 20 89 90 91 CONECT 22 20 23 38 92 CONECT 23 22 24 27 CONECT 24 23 25 93 CONECT 25 24 26 94 95 CONECT 26 25 15 20 96 CONECT 27 23 28 35 97 CONECT 28 27 29 98 99 CONECT 29 28 30 31 32 CONECT 30 29 100 101 102 CONECT 31 29 103 104 105 CONECT 32 29 33 106 107 CONECT 33 32 34 35 108 CONECT 34 33 109 CONECT 35 33 36 37 27 CONECT 36 35 110 111 112 CONECT 37 35 38 113 114 CONECT 38 37 39 22 115 CONECT 39 38 116 117 118 CONECT 40 17 41 42 12 CONECT 41 40 119 120 121 CONECT 42 40 43 122 123 CONECT 43 42 124 CONECT 44 10 45 CONECT 45 44 46 49 125 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 126 CONECT 49 45 50 51 127 CONECT 50 49 128 CONECT 51 49 52 9 129 CONECT 52 51 130 CONECT 53 7 54 CONECT 54 53 55 57 131 CONECT 55 54 56 132 133 CONECT 56 55 134 CONECT 57 54 58 59 135 CONECT 58 57 136 CONECT 59 57 60 6 137 CONECT 60 59 138 CONECT 61 4 62 63 139 CONECT 62 61 140 CONECT 63 61 64 65 141 CONECT 64 63 142 CONECT 65 63 66 2 143 CONECT 66 65 144 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 4 CONECT 72 6 CONECT 73 7 CONECT 74 9 CONECT 75 10 CONECT 76 12 CONECT 77 13 CONECT 78 13 CONECT 79 14 CONECT 80 14 CONECT 81 16 CONECT 82 16 CONECT 83 16 CONECT 84 17 CONECT 85 18 CONECT 86 18 CONECT 87 19 CONECT 88 19 CONECT 89 21 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 24 CONECT 94 25 CONECT 95 25 CONECT 96 26 CONECT 97 27 CONECT 98 28 CONECT 99 28 CONECT 100 30 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 36 CONECT 111 36 CONECT 112 36 CONECT 113 37 CONECT 114 37 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 39 CONECT 119 41 CONECT 120 41 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 45 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 66 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END SMILES for NP0003184 (Soyasaponine I)[H]OC(=O)[C@]1([H])O[C@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C5[C@@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0003184 (Soyasaponine I)InChI=1S/C48H78O18/c1-20-15-47(7)23(16-44(3,4)17-27(47)51)22-9-10-25-45(5)14-12-28(48(8,19-50)26(45)11-13-46(25,6)29(20)22)63-43-39(35(57)34(56)37(64-43)40(59)60)66-42-38(33(55)31(53)24(18-49)62-42)65-41-36(58)32(54)30(52)21(2)61-41/h9,20-21,23-39,41-43,49-58H,10-19H2,1-8H3,(H,59,60)/t20-,21+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-,41-,42+,43-,45+,46+,47+,48+/m0/s1 3D Structure for NP0003184 (Soyasaponine I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bS,7S,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,7,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5S,6S)-6-{[(3R,4S,4aS,6aR,6bS,7S,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,7,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-5-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1C[C@@]2(C)[C@H](O)CC(C)(C)CC2C2=CCC3[C@@]4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C(O)=O)[C@](C)(CO)C4CC[C@@]3(C)C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78O18/c1-20-15-47(7)23(16-44(3,4)17-27(47)51)22-9-10-25-45(5)14-12-28(48(8,19-50)26(45)11-13-46(25,6)29(20)22)63-43-39(35(57)34(56)37(64-43)40(59)60)66-42-38(33(55)31(53)24(18-49)62-42)65-41-36(58)32(54)30(52)21(2)61-41/h9,20-21,23-39,41-43,49-58H,10-19H2,1-8H3,(H,59,60)/t20-,21?,23?,24?,25?,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41?,42?,43?,45+,46+,47+,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HAQYPCUZKKYSEF-VBNZKLTDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010272 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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