Showing metabocard for Goyasaponin I (HMDB0037221)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:27:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0037221 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Goyasaponin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Goyasaponin I belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Goyasaponin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0037221 (Goyasaponin I)
Mrv0541 05061309382D
96106 0 0 0 0 999 V2000
9.7538 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 6.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4682 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 5.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 5.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 -1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 7.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 6.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -4.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4450 2.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 5.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
24 1 1 0 0 0 0
25 2 1 0 0 0 0
26 3 1 0 0 0 0
27 10 2 0 0 0 0
28 20 1 0 0 0 0
28 27 1 0 0 0 0
29 22 1 0 0 0 0
30 21 1 0 0 0 0
31 12 1 0 0 0 0
32 11 1 0 0 0 0
33 13 1 0 0 0 0
34 24 1 0 0 0 0
35 25 1 0 0 0 0
36 29 1 0 0 0 0
37 30 1 0 0 0 0
38 34 1 0 0 0 0
39 37 1 0 0 0 0
41 40 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 42 1 0 0 0 0
47 26 1 0 0 0 0
47 42 1 0 0 0 0
48 35 1 0 0 0 0
49 40 1 0 0 0 0
50 41 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 43 1 0 0 0 0
54 44 1 0 0 0 0
55 46 1 0 0 0 0
56 45 1 0 0 0 0
57 50 1 0 0 0 0
58 51 1 0 0 0 0
60 4 1 0 0 0 0
60 5 1 0 0 0 0
60 16 1 0 0 0 0
60 20 1 0 0 0 0
61 6 1 0 0 0 0
61 14 1 0 0 0 0
61 31 1 0 0 0 0
61 32 1 0 0 0 0
62 7 1 0 0 0 0
62 23 1 0 0 0 0
62 31 1 0 0 0 0
62 33 1 0 0 0 0
63 8 1 0 0 0 0
63 17 1 0 0 0 0
63 27 1 0 0 0 0
64 9 1 0 0 0 0
64 15 1 0 0 0 0
64 32 1 0 0 0 0
64 63 1 0 0 0 0
65 18 1 0 0 0 0
65 19 1 0 0 0 0
65 28 1 0 0 0 0
65 59 1 0 0 0 0
66 21 1 0 0 0 0
67 23 2 0 0 0 0
68 29 1 0 0 0 0
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70 35 1 0 0 0 0
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72 37 1 0 0 0 0
73 38 1 0 0 0 0
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82 52 2 0 0 0 0
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85 22 1 0 0 0 0
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87 25 1 0 0 0 0
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94 50 1 0 0 0 0
94 56 1 0 0 0 0
95 51 1 0 0 0 0
95 55 1 0 0 0 0
96 58 1 0 0 0 0
96 59 1 0 0 0 0
M END
3D MOL for HMDB0037221 (Goyasaponin I)HMDB0037221
RDKit 3D
Goyasaponin I
198208 0 0 0 0 0 0 0 0999 V2000
7.4189 4.0412 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 4.1835 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 2.9752 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 2.2815 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0649 1.1085 -1.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 -0.0087 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8809 -0.9262 -2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7637 -1.9655 -2.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5326 -1.5370 -2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -0.5779 -3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -1.9695 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 -1.2612 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -0.3904 -0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -0.6814 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -1.7946 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 0.1293 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 1.0288 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 0.6669 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -0.8055 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 -1.1668 -3.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -1.0437 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 -1.6600 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -0.9149 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 -0.4281 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -1.0719 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 -0.6717 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 0.8398 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 1.1578 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9113 -0.1198 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 1.6165 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6569 2.8538 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6241 2.8121 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4575 1.7940 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7355 1.9960 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7261 2.0786 -2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7837 2.8780 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6087 3.2430 -3.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4591 3.9709 -4.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5280 2.7817 -4.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0695 2.1356 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0734 2.9829 -1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8593 0.9392 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4878 -0.2152 -2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8485 1.1842 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4688 -0.1133 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1351 -0.5970 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9581 -1.6399 0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8249 -2.0566 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8199 -3.0200 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5317 -2.3632 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0815 -2.5775 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2361 -3.9781 3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6291 -2.2989 3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 -3.3457 2.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2563 -0.9745 2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9159 -1.1266 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8204 2.6032 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 3.9767 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 1.7556 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0009 1.1980 3.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 2.2171 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 1.9058 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 2.1387 1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6999 1.5023 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 2.7073 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 0.6856 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 0.0118 2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 1.5789 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 0.8413 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 -0.7838 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 -1.6526 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 -2.1574 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5975 -2.2591 2.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8423 -2.2028 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6147 -2.8851 4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9442 -2.9224 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8612 -3.4788 3.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1486 -3.1689 2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7744 -2.2289 3.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7749 -1.5856 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5501 -2.6003 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8370 -2.1364 1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5222 -3.9285 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3266 -4.8498 2.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0554 -4.3708 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8909 -5.2701 1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 -4.0170 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5047 -4.2136 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2733 -3.6074 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2004 -4.3835 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 3.1297 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 2.4997 -3.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 4.4812 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 4.4624 -2.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 5.1426 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9520 5.5470 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3806 4.2265 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 4.8153 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 3.0211 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 4.6562 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6410 2.0470 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 0.2658 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 -0.4355 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4106 -2.8573 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -2.4394 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.1213 -4.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 0.0624 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 -1.0872 -4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 -2.1330 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 2.1161 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 1.0934 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 1.1301 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 1.0885 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -0.2470 -4.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.9051 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -1.6618 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -0.3559 -4.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -2.0853 -4.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -0.6549 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 -2.5146 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 -2.2002 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -1.6600 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 -1.9320 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -1.2305 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 -0.9628 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 1.1419 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9607 0.0693 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -0.4583 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8476 -0.9288 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 0.7972 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0670 1.7552 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 3.7127 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2194 3.0243 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1480 3.7747 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9243 3.1100 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7998 3.8369 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5500 2.0519 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3883 1.7500 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8892 2.4227 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8340 0.6715 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5010 -0.1597 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5033 1.5747 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8182 0.2191 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3948 -1.1426 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3138 -3.8827 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5466 -3.4009 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4225 -2.0778 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5660 -2.2571 3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1466 -4.1806 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2405 -2.4189 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3629 -3.3231 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2779 -0.2263 3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 -1.4560 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 4.3899 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9427 3.9363 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3260 4.6983 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6116 1.5774 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 3.1735 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 0.9533 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 2.6875 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 1.8639 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 3.2671 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 3.1055 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 2.4096 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 3.5242 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -1.0061 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 0.5581 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 -0.1363 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 2.0293 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 2.4241 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 0.1693 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 1.6037 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 0.1199 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8498 -1.5019 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0558 -1.1465 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0944 -3.8546 3.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8650 -2.2656 4.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5334 -2.9869 4.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5436 -2.2476 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2040 -2.6837 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2539 -0.8468 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4568 -1.0895 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0667 -2.6687 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2985 -2.5877 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8059 -3.7406 3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0105 -5.1330 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9167 -4.9129 3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9300 -6.2170 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3044 -4.9205 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0731 -4.6121 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2848 -3.8788 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1296 -5.2496 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1253 3.3085 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 1.9187 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 5.0954 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4411 4.3323 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9749 6.0526 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9978 6.1479 -0.2911 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
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
36 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
32 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
57 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
12 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
76 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
4 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
95 2 1 0
70 6 1 0
89 72 1 0
23 16 1 0
66 24 1 0
85 78 1 0
69 16 1 0
64 27 1 0
61 28 1 0
44 34 1 0
55 46 1 0
1 97 1 0
1 98 1 0
1 99 1 0
2100 1 0
4101 1 0
6102 1 0
7103 1 0
8104 1 0
9105 1 0
10106 1 0
10107 1 0
10108 1 0
12109 1 0
17110 1 0
17111 1 0
18112 1 0
18113 1 0
20114 1 0
20115 1 0
20116 1 0
21117 1 0
21118 1 0
21119 1 0
22120 1 0
22121 1 0
23122 1 0
25123 1 0
26124 1 0
26125 1 0
27126 1 0
29127 1 0
29128 1 0
29129 1 0
30130 1 0
30131 1 0
31132 1 0
31133 1 0
32134 1 0
34135 1 0
36136 1 0
39137 1 0
40138 1 0
41139 1 0
42140 1 0
43141 1 0
44142 1 0
46143 1 0
48144 1 0
49145 1 0
49146 1 0
50147 1 0
51148 1 0
52149 1 0
53150 1 0
54151 1 0
55152 1 0
56153 1 0
58154 1 0
58155 1 0
58156 1 0
59157 1 0
61158 1 0
62159 1 0
62160 1 0
63161 1 0
63162 1 0
65163 1 0
65164 1 0
65165 1 0
67166 1 0
67167 1 0
67168 1 0
68169 1 0
68170 1 0
69171 1 0
69172 1 0
70173 1 0
72174 1 0
74175 1 0
75176 1 0
75177 1 0
75178 1 0
76179 1 0
78180 1 0
80181 1 0
80182 1 0
81183 1 0
82184 1 0
83185 1 0
84186 1 0
85187 1 0
86188 1 0
87189 1 0
88190 1 0
89191 1 0
90192 1 0
91193 1 0
92194 1 0
93195 1 0
94196 1 0
95197 1 0
96198 1 0
M END
3D SDF for HMDB0037221 (Goyasaponin I)
Mrv0541 05061309382D
96106 0 0 0 0 999 V2000
9.7538 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 4.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 6.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 6.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4682 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 4.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4683 5.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 -2.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 3.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 5.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6104 2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -1.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 -1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4969 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 7.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 6.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -4.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1827 5.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4450 2.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -3.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 5.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0393 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -0.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7538 4.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3249 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8959 2.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
24 1 1 0 0 0 0
25 2 1 0 0 0 0
26 3 1 0 0 0 0
27 10 2 0 0 0 0
28 20 1 0 0 0 0
28 27 1 0 0 0 0
29 22 1 0 0 0 0
30 21 1 0 0 0 0
31 12 1 0 0 0 0
32 11 1 0 0 0 0
33 13 1 0 0 0 0
34 24 1 0 0 0 0
35 25 1 0 0 0 0
36 29 1 0 0 0 0
37 30 1 0 0 0 0
38 34 1 0 0 0 0
39 37 1 0 0 0 0
41 40 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 42 1 0 0 0 0
47 26 1 0 0 0 0
47 42 1 0 0 0 0
48 35 1 0 0 0 0
49 40 1 0 0 0 0
50 41 1 0 0 0 0
51 48 1 0 0 0 0
52 49 1 0 0 0 0
53 43 1 0 0 0 0
54 44 1 0 0 0 0
55 46 1 0 0 0 0
56 45 1 0 0 0 0
57 50 1 0 0 0 0
58 51 1 0 0 0 0
60 4 1 0 0 0 0
60 5 1 0 0 0 0
60 16 1 0 0 0 0
60 20 1 0 0 0 0
61 6 1 0 0 0 0
61 14 1 0 0 0 0
61 31 1 0 0 0 0
61 32 1 0 0 0 0
62 7 1 0 0 0 0
62 23 1 0 0 0 0
62 31 1 0 0 0 0
62 33 1 0 0 0 0
63 8 1 0 0 0 0
63 17 1 0 0 0 0
63 27 1 0 0 0 0
64 9 1 0 0 0 0
64 15 1 0 0 0 0
64 32 1 0 0 0 0
64 63 1 0 0 0 0
65 18 1 0 0 0 0
65 19 1 0 0 0 0
65 28 1 0 0 0 0
65 59 1 0 0 0 0
66 21 1 0 0 0 0
67 23 2 0 0 0 0
68 29 1 0 0 0 0
69 34 1 0 0 0 0
70 35 1 0 0 0 0
71 36 1 0 0 0 0
72 37 1 0 0 0 0
73 38 1 0 0 0 0
74 39 1 0 0 0 0
75 40 1 0 0 0 0
76 41 1 0 0 0 0
77 42 1 0 0 0 0
78 43 1 0 0 0 0
79 44 1 0 0 0 0
80 45 1 0 0 0 0
81 46 1 0 0 0 0
82 52 2 0 0 0 0
83 52 1 0 0 0 0
84 59 2 0 0 0 0
85 22 1 0 0 0 0
85 53 1 0 0 0 0
86 24 1 0 0 0 0
86 54 1 0 0 0 0
87 25 1 0 0 0 0
87 58 1 0 0 0 0
88 26 1 0 0 0 0
88 55 1 0 0 0 0
89 30 1 0 0 0 0
89 56 1 0 0 0 0
90 33 1 0 0 0 0
90 57 1 0 0 0 0
91 47 1 0 0 0 0
91 53 1 0 0 0 0
92 48 1 0 0 0 0
92 54 1 0 0 0 0
93 49 1 0 0 0 0
93 57 1 0 0 0 0
94 50 1 0 0 0 0
94 56 1 0 0 0 0
95 51 1 0 0 0 0
95 55 1 0 0 0 0
96 58 1 0 0 0 0
96 59 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037221
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83)
> <INCHI_KEY>
ULHRDLGYAHWAGO-UHFFFAOYSA-N
> <FORMULA>
C65H102O31
> <MOLECULAR_WEIGHT>
1379.4868
> <EXACT_MASS>
1378.640506546
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
143.02103129318235
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-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-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
-1.4029971616666688
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.728890028996178
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.30993607282683
> <JCHEM_PKA_STRONGEST_BASIC>
-3.693390105093335
> <JCHEM_POLAR_SURFACE_AREA>
485.65000000000026
> <JCHEM_REFRACTIVITY>
318.1877999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0037221 (Goyasaponin I)HMDB0037221
RDKit 3D
Goyasaponin I
198208 0 0 0 0 0 0 0 0999 V2000
7.4189 4.0412 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 4.1835 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7858 2.9752 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6595 2.2815 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7946 -0.0087 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5005 -0.6814 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -1.7946 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 0.1293 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4036 0.6669 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1914 -0.4281 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7382 0.8398 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 1.1578 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8547 1.6165 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6241 2.8121 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4575 1.7940 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8593 0.9392 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2378 1.5789 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 0.8413 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.5501 -2.6003 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8370 -2.1364 1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5222 -3.9285 2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3266 -4.8498 2.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0554 -4.3708 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8909 -5.2701 1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 -4.0170 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5047 -4.2136 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2733 -3.6074 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2004 -4.3835 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 3.1297 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 2.4997 -3.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 4.4812 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 4.4624 -2.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 5.1426 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9520 5.5470 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3806 4.2265 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3266 4.8153 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4329 3.0211 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 4.6562 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6410 2.0470 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 0.2658 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 -0.4355 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7717 -2.4394 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5717 0.1213 -4.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 0.0624 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 -1.0872 -4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 -2.1330 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 2.1161 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 1.0934 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 1.1301 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 1.0885 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2604 -1.9051 -4.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -1.6618 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7602 -0.6549 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3197 -2.2002 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -1.6600 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1770 -0.9628 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 1.1419 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9607 0.0693 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5073 -0.4583 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8476 -0.9288 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 0.7972 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0670 1.7552 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 3.7127 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2194 3.0243 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1480 3.7747 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9243 3.1100 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7998 3.8369 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5500 2.0519 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3883 1.7500 -3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8892 2.4227 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5033 1.5747 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8182 0.2191 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3948 -1.1426 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3138 -3.8827 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5466 -3.4009 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4225 -2.0778 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5660 -2.2571 3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1466 -4.1806 3.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2405 -2.4189 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8448 -1.4560 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6734 4.3899 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9427 3.9363 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3260 4.6983 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6116 1.5774 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 3.1735 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 0.9533 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 2.6875 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0374 3.2671 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5064 2.4096 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 3.5242 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2209 0.1693 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 1.6037 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 0.1199 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.0558 -1.1465 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.4568 -1.0895 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0037221 (Goyasaponin I)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 18.207 -1.383 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.872 -1.383 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.207 4.777 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.548 7.497 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.527 7.497 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.869 2.467 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.525 -2.563 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.870 0.157 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.570 2.417 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.537 4.007 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.203 3.237 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.203 -1.383 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.798 0.927 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.464 1.697 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.537 -0.613 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.871 5.547 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.204 0.927 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.871 4.007 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.538 1.697 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.204 5.547 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.134 -2.923 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 16.873 11.707 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.455 -2.563 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.207 0.157 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.872 0.157 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.873 5.547 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.870 3.237 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.204 4.007 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.207 12.477 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.800 -3.693 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.869 -0.613 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.203 1.697 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.798 -0.613 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.541 0.927 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.206 0.927 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.541 11.707 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.800 -5.233 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 19.541 2.467 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.466 -6.003 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.133 0.927 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.133 -0.613 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 15.540 7.857 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.541 10.167 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.207 3.237 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.133 -5.233 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.206 7.087 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.873 7.087 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.206 2.467 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.799 1.697 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.799 -1.383 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.872 3.237 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.799 3.237 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.207 9.397 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.873 2.467 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 14.206 5.547 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.133 -3.693 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.465 -0.613 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.539 2.467 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.871 2.467 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.538 6.317 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.869 0.927 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.464 -1.383 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.870 1.697 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.537 0.927 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.538 3.237 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -12.467 -3.693 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -0.928 -4.010 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 18.207 14.017 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 20.874 0.157 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 15.540 0.157 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 20.874 12.477 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -11.134 -6.003 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 20.874 3.237 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -8.467 -7.543 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -8.466 1.697 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -8.466 -1.383 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 15.540 9.397 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 20.874 9.397 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 19.497 4.043 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -5.799 -6.003 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 12.872 7.857 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -4.465 4.007 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -7.133 4.007 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 8.871 0.927 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 16.873 10.167 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 16.873 0.927 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 11.539 0.927 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 15.540 4.777 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -8.466 -2.923 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -3.132 -1.383 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 18.207 7.857 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 15.540 3.237 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -4.465 0.927 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -5.799 -2.923 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 12.872 4.777 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 10.205 3.237 0.000 0.00 0.00 O+0 CONECT 1 24 CONECT 2 25 CONECT 3 26 CONECT 4 60 CONECT 5 60 CONECT 6 61 CONECT 7 62 CONECT 8 63 CONECT 9 64 CONECT 10 11 27 CONECT 11 10 32 CONECT 12 15 31 CONECT 13 14 33 CONECT 14 13 61 CONECT 15 12 64 CONECT 16 18 60 CONECT 17 19 63 CONECT 18 16 65 CONECT 19 17 65 CONECT 20 28 60 CONECT 21 30 66 CONECT 22 29 85 CONECT 23 62 67 CONECT 24 1 34 86 CONECT 25 2 35 87 CONECT 26 3 47 88 CONECT 27 10 28 63 CONECT 28 20 27 65 CONECT 29 22 36 68 CONECT 30 21 37 89 CONECT 31 12 61 62 CONECT 32 11 61 64 CONECT 33 13 62 90 CONECT 34 24 38 69 CONECT 35 25 48 70 CONECT 36 29 43 71 CONECT 37 30 39 72 CONECT 38 34 44 73 CONECT 39 37 45 74 CONECT 40 41 49 75 CONECT 41 40 50 76 CONECT 42 46 47 77 CONECT 43 36 53 78 CONECT 44 38 54 79 CONECT 45 39 56 80 CONECT 46 42 55 81 CONECT 47 26 42 91 CONECT 48 35 51 92 CONECT 49 40 52 93 CONECT 50 41 57 94 CONECT 51 48 58 95 CONECT 52 49 82 83 CONECT 53 43 85 91 CONECT 54 44 86 92 CONECT 55 46 88 95 CONECT 56 45 89 94 CONECT 57 50 90 93 CONECT 58 51 87 96 CONECT 59 65 84 96 CONECT 60 4 5 16 20 CONECT 61 6 14 31 32 CONECT 62 7 23 31 33 CONECT 63 8 17 27 64 CONECT 64 9 15 32 63 CONECT 65 18 19 28 59 CONECT 66 21 CONECT 67 23 CONECT 68 29 CONECT 69 34 CONECT 70 35 CONECT 71 36 CONECT 72 37 CONECT 73 38 CONECT 74 39 CONECT 75 40 CONECT 76 41 CONECT 77 42 CONECT 78 43 CONECT 79 44 CONECT 80 45 CONECT 81 46 CONECT 82 52 CONECT 83 52 CONECT 84 59 CONECT 85 22 53 CONECT 86 24 54 CONECT 87 25 58 CONECT 88 26 55 CONECT 89 30 56 CONECT 90 33 57 CONECT 91 47 53 CONECT 92 48 54 CONECT 93 49 57 CONECT 94 50 56 CONECT 95 51 55 CONECT 96 58 59 MASTER 0 0 0 0 0 0 0 0 96 0 212 0 END 3D PDB for HMDB0037221 (Goyasaponin I)COMPND HMDB0037221 HETATM 1 C1 UNL 1 7.419 4.041 0.900 1.00 0.00 C HETATM 2 C2 UNL 1 6.258 4.183 -0.064 1.00 0.00 C HETATM 3 O1 UNL 1 5.786 2.975 -0.488 1.00 0.00 O HETATM 4 C3 UNL 1 6.660 2.282 -1.292 1.00 0.00 C HETATM 5 O2 UNL 1 6.065 1.109 -1.765 1.00 0.00 O HETATM 6 C4 UNL 1 6.795 -0.009 -1.522 1.00 0.00 C HETATM 7 C5 UNL 1 6.881 -0.926 -2.646 1.00 0.00 C HETATM 8 O3 UNL 1 7.764 -1.966 -2.393 1.00 0.00 O HETATM 9 C6 UNL 1 5.533 -1.537 -2.995 1.00 0.00 C HETATM 10 C7 UNL 1 4.841 -0.578 -3.949 1.00 0.00 C HETATM 11 O4 UNL 1 4.850 -1.970 -1.949 1.00 0.00 O HETATM 12 C8 UNL 1 4.844 -1.261 -0.732 1.00 0.00 C HETATM 13 O5 UNL 1 3.730 -0.390 -0.840 1.00 0.00 O HETATM 14 C9 UNL 1 2.501 -0.681 -0.296 1.00 0.00 C HETATM 15 O6 UNL 1 2.423 -1.795 0.337 1.00 0.00 O HETATM 16 C10 UNL 1 1.254 0.129 -0.349 1.00 0.00 C HETATM 17 C11 UNL 1 1.254 1.029 -1.533 1.00 0.00 C HETATM 18 C12 UNL 1 0.404 0.667 -2.690 1.00 0.00 C HETATM 19 C13 UNL 1 0.355 -0.806 -2.947 1.00 0.00 C HETATM 20 C14 UNL 1 1.596 -1.167 -3.774 1.00 0.00 C HETATM 21 C15 UNL 1 -0.873 -1.044 -3.846 1.00 0.00 C HETATM 22 C16 UNL 1 0.288 -1.660 -1.733 1.00 0.00 C HETATM 23 C17 UNL 1 0.136 -0.915 -0.454 1.00 0.00 C HETATM 24 C18 UNL 1 -1.191 -0.428 -0.097 1.00 0.00 C HETATM 25 C19 UNL 1 -2.210 -1.072 -0.635 1.00 0.00 C HETATM 26 C20 UNL 1 -3.602 -0.672 -0.349 1.00 0.00 C HETATM 27 C21 UNL 1 -3.738 0.840 -0.257 1.00 0.00 C HETATM 28 C22 UNL 1 -5.184 1.158 -0.005 1.00 0.00 C HETATM 29 C23 UNL 1 -5.911 -0.120 0.443 1.00 0.00 C HETATM 30 C24 UNL 1 -5.855 1.617 -1.277 1.00 0.00 C HETATM 31 C25 UNL 1 -6.657 2.854 -1.179 1.00 0.00 C HETATM 32 C26 UNL 1 -7.624 2.812 0.039 1.00 0.00 C HETATM 33 O7 UNL 1 -8.457 1.794 -0.292 1.00 0.00 O HETATM 34 C27 UNL 1 -9.736 1.996 -0.666 1.00 0.00 C HETATM 35 O8 UNL 1 -9.726 2.079 -2.098 1.00 0.00 O HETATM 36 C28 UNL 1 -10.784 2.878 -2.446 1.00 0.00 C HETATM 37 C29 UNL 1 -10.609 3.243 -3.880 1.00 0.00 C HETATM 38 O9 UNL 1 -11.459 3.971 -4.421 1.00 0.00 O HETATM 39 O10 UNL 1 -9.528 2.782 -4.576 1.00 0.00 O HETATM 40 C30 UNL 1 -12.070 2.136 -2.213 1.00 0.00 C HETATM 41 O11 UNL 1 -13.073 2.983 -1.728 1.00 0.00 O HETATM 42 C31 UNL 1 -11.859 0.939 -1.368 1.00 0.00 C HETATM 43 O12 UNL 1 -11.488 -0.215 -2.057 1.00 0.00 O HETATM 44 C32 UNL 1 -10.849 1.184 -0.207 1.00 0.00 C HETATM 45 O13 UNL 1 -10.469 -0.113 0.140 1.00 0.00 O HETATM 46 C33 UNL 1 -11.135 -0.597 1.265 1.00 0.00 C HETATM 47 O14 UNL 1 -11.958 -1.640 0.815 1.00 0.00 O HETATM 48 C34 UNL 1 -12.825 -2.057 1.820 1.00 0.00 C HETATM 49 C35 UNL 1 -13.820 -3.020 1.260 1.00 0.00 C HETATM 50 O15 UNL 1 -14.532 -2.363 0.249 1.00 0.00 O HETATM 51 C36 UNL 1 -12.081 -2.578 3.027 1.00 0.00 C HETATM 52 O16 UNL 1 -12.236 -3.978 3.003 1.00 0.00 O HETATM 53 C37 UNL 1 -10.629 -2.299 3.005 1.00 0.00 C HETATM 54 O17 UNL 1 -10.021 -3.346 2.266 1.00 0.00 O HETATM 55 C38 UNL 1 -10.256 -0.974 2.391 1.00 0.00 C HETATM 56 O18 UNL 1 -8.916 -1.127 2.000 1.00 0.00 O HETATM 57 C39 UNL 1 -6.820 2.603 1.287 1.00 0.00 C HETATM 58 C40 UNL 1 -6.707 3.977 1.977 1.00 0.00 C HETATM 59 C41 UNL 1 -7.521 1.756 2.261 1.00 0.00 C HETATM 60 O19 UNL 1 -7.001 1.198 3.208 1.00 0.00 O HETATM 61 C42 UNL 1 -5.405 2.217 1.009 1.00 0.00 C HETATM 62 C43 UNL 1 -4.594 1.906 2.209 1.00 0.00 C HETATM 63 C44 UNL 1 -3.143 2.139 1.829 1.00 0.00 C HETATM 64 C45 UNL 1 -2.700 1.502 0.539 1.00 0.00 C HETATM 65 C46 UNL 1 -2.163 2.707 -0.285 1.00 0.00 C HETATM 66 C47 UNL 1 -1.460 0.686 0.841 1.00 0.00 C HETATM 67 C48 UNL 1 -1.608 0.012 2.220 1.00 0.00 C HETATM 68 C49 UNL 1 -0.238 1.579 1.011 1.00 0.00 C HETATM 69 C50 UNL 1 1.055 0.841 0.942 1.00 0.00 C HETATM 70 C51 UNL 1 6.130 -0.784 -0.277 1.00 0.00 C HETATM 71 O20 UNL 1 6.940 -1.653 0.155 1.00 0.00 O HETATM 72 C52 UNL 1 7.934 -2.157 0.717 1.00 0.00 C HETATM 73 O21 UNL 1 7.597 -2.259 2.172 1.00 0.00 O HETATM 74 C53 UNL 1 8.842 -2.203 2.829 1.00 0.00 C HETATM 75 C54 UNL 1 8.615 -2.885 4.174 1.00 0.00 C HETATM 76 C55 UNL 1 9.944 -2.922 2.155 1.00 0.00 C HETATM 77 O22 UNL 1 10.861 -3.479 3.076 1.00 0.00 O HETATM 78 C56 UNL 1 12.149 -3.169 2.693 1.00 0.00 C HETATM 79 O23 UNL 1 12.774 -2.229 3.568 1.00 0.00 O HETATM 80 C57 UNL 1 13.775 -1.586 2.818 1.00 0.00 C HETATM 81 C58 UNL 1 14.550 -2.600 2.010 1.00 0.00 C HETATM 82 O24 UNL 1 15.837 -2.136 1.790 1.00 0.00 O HETATM 83 C59 UNL 1 14.522 -3.928 2.712 1.00 0.00 C HETATM 84 O25 UNL 1 15.327 -4.850 2.069 1.00 0.00 O HETATM 85 C60 UNL 1 13.055 -4.371 2.739 1.00 0.00 C HETATM 86 O26 UNL 1 12.891 -5.270 1.709 1.00 0.00 O HETATM 87 C61 UNL 1 9.484 -4.017 1.194 1.00 0.00 C HETATM 88 O27 UNL 1 10.505 -4.214 0.247 1.00 0.00 O HETATM 89 C62 UNL 1 8.273 -3.607 0.453 1.00 0.00 C HETATM 90 O28 UNL 1 7.200 -4.383 0.991 1.00 0.00 O HETATM 91 C63 UNL 1 7.020 3.130 -2.482 1.00 0.00 C HETATM 92 O29 UNL 1 6.709 2.500 -3.712 1.00 0.00 O HETATM 93 C64 UNL 1 6.387 4.481 -2.490 1.00 0.00 C HETATM 94 O30 UNL 1 5.049 4.462 -2.870 1.00 0.00 O HETATM 95 C65 UNL 1 6.624 5.143 -1.150 1.00 0.00 C HETATM 96 O31 UNL 1 7.952 5.547 -1.108 1.00 0.00 O HETATM 97 H1 UNL 1 8.381 4.226 0.392 1.00 0.00 H HETATM 98 H2 UNL 1 7.327 4.815 1.708 1.00 0.00 H HETATM 99 H3 UNL 1 7.433 3.021 1.348 1.00 0.00 H HETATM 100 H4 UNL 1 5.390 4.656 0.508 1.00 0.00 H HETATM 101 H5 UNL 1 7.641 2.047 -0.779 1.00 0.00 H HETATM 102 H6 UNL 1 7.756 0.266 -1.094 1.00 0.00 H HETATM 103 H7 UNL 1 7.299 -0.435 -3.582 1.00 0.00 H HETATM 104 H8 UNL 1 7.411 -2.857 -2.611 1.00 0.00 H HETATM 105 H9 UNL 1 5.772 -2.439 -3.656 1.00 0.00 H HETATM 106 H10 UNL 1 5.572 0.121 -4.433 1.00 0.00 H HETATM 107 H11 UNL 1 4.159 0.062 -3.360 1.00 0.00 H HETATM 108 H12 UNL 1 4.333 -1.087 -4.779 1.00 0.00 H HETATM 109 H13 UNL 1 4.479 -2.133 -0.024 1.00 0.00 H HETATM 110 H14 UNL 1 1.080 2.116 -1.226 1.00 0.00 H HETATM 111 H15 UNL 1 2.324 1.093 -1.926 1.00 0.00 H HETATM 112 H16 UNL 1 0.873 1.130 -3.612 1.00 0.00 H HETATM 113 H17 UNL 1 -0.628 1.089 -2.687 1.00 0.00 H HETATM 114 H18 UNL 1 1.997 -0.247 -4.240 1.00 0.00 H HETATM 115 H19 UNL 1 1.260 -1.905 -4.529 1.00 0.00 H HETATM 116 H20 UNL 1 2.338 -1.662 -3.102 1.00 0.00 H HETATM 117 H21 UNL 1 -0.700 -0.356 -4.719 1.00 0.00 H HETATM 118 H22 UNL 1 -0.974 -2.085 -4.155 1.00 0.00 H HETATM 119 H23 UNL 1 -1.760 -0.655 -3.337 1.00 0.00 H HETATM 120 H24 UNL 1 -0.389 -2.515 -1.839 1.00 0.00 H HETATM 121 H25 UNL 1 1.320 -2.200 -1.667 1.00 0.00 H HETATM 122 H26 UNL 1 0.418 -1.660 0.365 1.00 0.00 H HETATM 123 H27 UNL 1 -2.062 -1.932 -1.321 1.00 0.00 H HETATM 124 H28 UNL 1 -4.038 -1.230 0.472 1.00 0.00 H HETATM 125 H29 UNL 1 -4.177 -0.963 -1.283 1.00 0.00 H HETATM 126 H30 UNL 1 -3.550 1.142 -1.342 1.00 0.00 H HETATM 127 H31 UNL 1 -6.961 0.069 0.628 1.00 0.00 H HETATM 128 H32 UNL 1 -5.507 -0.458 1.434 1.00 0.00 H HETATM 129 H33 UNL 1 -5.848 -0.929 -0.274 1.00 0.00 H HETATM 130 H34 UNL 1 -6.484 0.797 -1.683 1.00 0.00 H HETATM 131 H35 UNL 1 -5.067 1.755 -2.087 1.00 0.00 H HETATM 132 H36 UNL 1 -5.987 3.713 -1.035 1.00 0.00 H HETATM 133 H37 UNL 1 -7.219 3.024 -2.111 1.00 0.00 H HETATM 134 H38 UNL 1 -8.148 3.775 -0.001 1.00 0.00 H HETATM 135 H39 UNL 1 -9.924 3.110 -0.413 1.00 0.00 H HETATM 136 H40 UNL 1 -10.800 3.837 -1.840 1.00 0.00 H HETATM 137 H41 UNL 1 -9.550 2.052 -5.278 1.00 0.00 H HETATM 138 H42 UNL 1 -12.388 1.750 -3.237 1.00 0.00 H HETATM 139 H43 UNL 1 -13.889 2.423 -1.603 1.00 0.00 H HETATM 140 H44 UNL 1 -12.834 0.672 -0.887 1.00 0.00 H HETATM 141 H45 UNL 1 -10.501 -0.160 -2.150 1.00 0.00 H HETATM 142 H46 UNL 1 -11.503 1.575 0.589 1.00 0.00 H HETATM 143 H47 UNL 1 -11.818 0.219 1.578 1.00 0.00 H HETATM 144 H48 UNL 1 -13.395 -1.143 2.158 1.00 0.00 H HETATM 145 H49 UNL 1 -13.314 -3.883 0.743 1.00 0.00 H HETATM 146 H50 UNL 1 -14.547 -3.401 1.985 1.00 0.00 H HETATM 147 H51 UNL 1 -15.423 -2.078 0.628 1.00 0.00 H HETATM 148 H52 UNL 1 -12.566 -2.257 3.973 1.00 0.00 H HETATM 149 H53 UNL 1 -13.147 -4.181 3.325 1.00 0.00 H HETATM 150 H54 UNL 1 -10.240 -2.419 4.049 1.00 0.00 H HETATM 151 H55 UNL 1 -10.363 -3.323 1.316 1.00 0.00 H HETATM 152 H56 UNL 1 -10.278 -0.226 3.184 1.00 0.00 H HETATM 153 H57 UNL 1 -8.845 -1.456 1.074 1.00 0.00 H HETATM 154 H58 UNL 1 -5.673 4.390 1.910 1.00 0.00 H HETATM 155 H59 UNL 1 -6.943 3.936 3.042 1.00 0.00 H HETATM 156 H60 UNL 1 -7.326 4.698 1.412 1.00 0.00 H HETATM 157 H61 UNL 1 -8.612 1.577 2.172 1.00 0.00 H HETATM 158 H62 UNL 1 -4.935 3.173 0.582 1.00 0.00 H HETATM 159 H63 UNL 1 -4.766 0.953 2.704 1.00 0.00 H HETATM 160 H64 UNL 1 -4.830 2.687 3.000 1.00 0.00 H HETATM 161 H65 UNL 1 -2.546 1.864 2.713 1.00 0.00 H HETATM 162 H66 UNL 1 -3.037 3.267 1.804 1.00 0.00 H HETATM 163 H67 UNL 1 -3.085 3.105 -0.802 1.00 0.00 H HETATM 164 H68 UNL 1 -1.506 2.410 -1.089 1.00 0.00 H HETATM 165 H69 UNL 1 -1.833 3.524 0.368 1.00 0.00 H HETATM 166 H70 UNL 1 -1.123 -1.006 2.214 1.00 0.00 H HETATM 167 H71 UNL 1 -1.071 0.558 3.015 1.00 0.00 H HETATM 168 H72 UNL 1 -2.636 -0.136 2.524 1.00 0.00 H HETATM 169 H73 UNL 1 -0.346 2.029 2.041 1.00 0.00 H HETATM 170 H74 UNL 1 -0.182 2.424 0.341 1.00 0.00 H HETATM 171 H75 UNL 1 1.221 0.169 1.815 1.00 0.00 H HETATM 172 H76 UNL 1 1.874 1.604 1.032 1.00 0.00 H HETATM 173 H77 UNL 1 6.070 0.120 0.423 1.00 0.00 H HETATM 174 H78 UNL 1 8.850 -1.502 0.892 1.00 0.00 H HETATM 175 H79 UNL 1 9.056 -1.146 3.002 1.00 0.00 H HETATM 176 H80 UNL 1 8.094 -3.855 3.980 1.00 0.00 H HETATM 177 H81 UNL 1 7.865 -2.266 4.725 1.00 0.00 H HETATM 178 H82 UNL 1 9.533 -2.987 4.754 1.00 0.00 H HETATM 179 H83 UNL 1 10.544 -2.248 1.512 1.00 0.00 H HETATM 180 H84 UNL 1 12.204 -2.684 1.708 1.00 0.00 H HETATM 181 H85 UNL 1 13.254 -0.847 2.173 1.00 0.00 H HETATM 182 H86 UNL 1 14.457 -1.090 3.514 1.00 0.00 H HETATM 183 H87 UNL 1 14.067 -2.669 0.991 1.00 0.00 H HETATM 184 H88 UNL 1 16.298 -2.588 1.032 1.00 0.00 H HETATM 185 H89 UNL 1 14.806 -3.741 3.767 1.00 0.00 H HETATM 186 H90 UNL 1 16.011 -5.133 2.751 1.00 0.00 H HETATM 187 H91 UNL 1 12.917 -4.913 3.728 1.00 0.00 H HETATM 188 H92 UNL 1 12.930 -6.217 1.989 1.00 0.00 H HETATM 189 H93 UNL 1 9.304 -4.920 1.786 1.00 0.00 H HETATM 190 H94 UNL 1 10.073 -4.612 -0.570 1.00 0.00 H HETATM 191 H95 UNL 1 8.285 -3.879 -0.620 1.00 0.00 H HETATM 192 H96 UNL 1 7.130 -5.250 0.496 1.00 0.00 H HETATM 193 H97 UNL 1 8.125 3.309 -2.541 1.00 0.00 H HETATM 194 H98 UNL 1 7.489 1.919 -3.963 1.00 0.00 H HETATM 195 H99 UNL 1 6.926 5.095 -3.251 1.00 0.00 H HETATM 196 HA0 UNL 1 4.441 4.332 -2.103 1.00 0.00 H HETATM 197 HA1 UNL 1 5.975 6.053 -1.126 1.00 0.00 H HETATM 198 HA2 UNL 1 7.998 6.148 -0.291 1.00 0.00 H CONECT 1 2 97 98 99 CONECT 2 3 95 100 CONECT 3 4 CONECT 4 5 91 101 CONECT 5 6 CONECT 6 7 70 102 CONECT 7 8 9 103 CONECT 8 104 CONECT 9 10 11 105 CONECT 10 106 107 108 CONECT 11 12 CONECT 12 13 70 109 CONECT 13 14 CONECT 14 15 15 16 CONECT 16 17 23 69 CONECT 17 18 110 111 CONECT 18 19 112 113 CONECT 19 20 21 22 CONECT 20 114 115 116 CONECT 21 117 118 119 CONECT 22 23 120 121 CONECT 23 24 122 CONECT 24 25 25 66 CONECT 25 26 123 CONECT 26 27 124 125 CONECT 27 28 64 126 CONECT 28 29 30 61 CONECT 29 127 128 129 CONECT 30 31 130 131 CONECT 31 32 132 133 CONECT 32 33 57 134 CONECT 33 34 CONECT 34 35 44 135 CONECT 35 36 CONECT 36 37 40 136 CONECT 37 38 38 39 CONECT 39 137 CONECT 40 41 42 138 CONECT 41 139 CONECT 42 43 44 140 CONECT 43 141 CONECT 44 45 142 CONECT 45 46 CONECT 46 47 55 143 CONECT 47 48 CONECT 48 49 51 144 CONECT 49 50 145 146 CONECT 50 147 CONECT 51 52 53 148 CONECT 52 149 CONECT 53 54 55 150 CONECT 54 151 CONECT 55 56 152 CONECT 56 153 CONECT 57 58 59 61 CONECT 58 154 155 156 CONECT 59 60 60 157 CONECT 61 62 158 CONECT 62 63 159 160 CONECT 63 64 161 162 CONECT 64 65 66 CONECT 65 163 164 165 CONECT 66 67 68 CONECT 67 166 167 168 CONECT 68 69 169 170 CONECT 69 171 172 CONECT 70 71 173 CONECT 71 72 CONECT 72 73 89 174 CONECT 73 74 CONECT 74 75 76 175 CONECT 75 176 177 178 CONECT 76 77 87 179 CONECT 77 78 CONECT 78 79 85 180 CONECT 79 80 CONECT 80 81 181 182 CONECT 81 82 83 183 CONECT 82 184 CONECT 83 84 85 185 CONECT 84 186 CONECT 85 86 187 CONECT 86 188 CONECT 87 88 89 189 CONECT 88 190 CONECT 89 90 191 CONECT 90 192 CONECT 91 92 93 193 CONECT 92 194 CONECT 93 94 95 195 CONECT 94 196 CONECT 95 96 197 CONECT 96 198 END SMILES for HMDB0037221 (Goyasaponin I)CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0037221 (Goyasaponin I)InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83) 3D Structure for HMDB0037221 (Goyasaponin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H102O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1379.4868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1378.640506546 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-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-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 333333-20-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ULHRDLGYAHWAGO-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Monoterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Aromatic monoterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB016228 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00051730 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85221492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
