Showing metabocard for Theasaponin A1 (HMDB0304831)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 13:06:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 13:06:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304831 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin A1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304831 (Theasaponin A1)
Mrv0541 02241212262D
86 94 0 0 0 0 999 V2000
-5.1857 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1857 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7568 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3279 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8989 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 3.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1845 4.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 -0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 6.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 8.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
22 51 1 6 0 0 0
21 23 1 1 0 0 0
23 24 1 0 0 0 0
21 25 1 6 0 0 0
18 26 1 1 0 0 0
15 27 1 6 0 0 0
14 28 1 1 0 0 0
13 29 1 6 0 0 0
10 30 1 1 0 0 0
8 31 1 1 0 0 0
5 32 1 6 0 0 0
32 33 1 0 0 0 0
4 34 1 1 0 0 0
3 44 1 6 0 0 0
2 35 1 0 0 0 0
2 36 1 0 0 0 0
6 37 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
46 51 1 0 0 0 0
45 62 1 6 0 0 0
50 74 1 1 0 0 0
49 52 1 6 0 0 0
48 53 1 1 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
60 63 1 6 0 0 0
59 64 1 1 0 0 0
58 65 1 1 0 0 0
57 66 1 1 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 76 1 1 0 0 0
71 72 1 0 0 0 0
71 75 1 1 0 0 0
72 73 1 0 0 0 0
72 86 1 0 0 0 0
73 74 1 1 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 85 1 1 0 0 0
80 81 1 0 0 0 0
80 84 1 6 0 0 0
81 82 1 0 0 0 0
81 83 1 1 0 0 0
78 86 1 6 0 0 0
M END
3D MOL for HMDB0304831 (Theasaponin A1)HMDB0304831
RDKit 3D
Theasaponin A1
173181 0 0 0 0 0 0 0 0999 V2000
11.5254 2.7720 2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8349 2.7336 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9717 2.2083 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3327 2.1824 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8678 1.6461 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0739 1.1526 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5674 1.6101 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4909 1.0538 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8840 -0.0298 0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4784 -1.2419 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3863 -0.2267 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0075 -0.5232 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3615 0.5298 2.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 0.9429 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2788 1.6068 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5746 2.1894 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2504 2.9518 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3210 3.1414 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 0.6342 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 1.6065 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 1.5443 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 0.2948 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9749 0.0643 -0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3092 -0.0901 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 1.3459 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 1.2096 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 -0.1071 -2.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6176 -0.1426 -1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -0.3550 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5887 0.8955 -1.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 0.6745 -2.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3743 1.8857 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1181 2.8956 -2.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4388 1.9623 -3.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3966 -0.5629 -2.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0037 -1.6411 -3.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 -0.7988 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4647 0.4182 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3806 0.3367 0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6094 0.9465 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5258 0.6962 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0223 -0.1965 2.5718 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9603 -0.0943 3.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6880 0.1986 3.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7807 0.8231 4.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 0.9975 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 2.3022 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5400 3.2843 2.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6644 3.9926 3.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9397 4.3497 3.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7352 4.6973 2.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6448 5.7055 2.9111 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7222 5.3811 1.5870 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4308 5.8063 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7320 4.3062 1.1025 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5764 4.9400 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 -1.2154 -0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7377 -2.5653 -0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 -3.3192 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6038 -4.2301 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 -5.3656 -0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2341 -5.1693 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 -6.4658 -2.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 -6.2775 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8902 -6.6421 -0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -5.4716 1.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7935 -6.0420 1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9038 -4.1086 0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6858 -3.4440 1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -1.3169 -1.9919 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3035 -2.3296 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 -1.9295 -3.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 -3.0502 -3.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -0.9859 -1.8001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6230 -2.1595 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 -2.1762 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2895 -0.8929 -0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1936 -1.0290 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 -0.6536 -0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7560 -0.5277 -2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6561 -1.7942 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8006 -1.3864 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0644 1.7728 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6548 3.1949 3.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8670 3.4912 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6973 3.1341 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1423 2.1056 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3432 1.3323 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4321 3.1110 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8730 0.6566 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 0.0505 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5256 -1.9146 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9839 -0.8599 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6724 -1.3900 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7755 0.1766 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7281 1.7148 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6147 0.8890 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 2.4546 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6102 3.7271 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 2.1686 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2461 3.2787 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5259 2.6870 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 3.9924 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3320 3.6189 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 2.5666 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 1.7027 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 2.4553 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 0.5827 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -1.0917 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 0.3781 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 0.5522 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 1.6202 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 2.1338 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 1.9457 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.7256 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -0.1389 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 -0.6796 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 0.4968 -3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8702 1.1205 -4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7703 -2.2028 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8444 -1.6163 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6348 -0.7267 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3678 0.1245 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0310 1.6154 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0738 -1.2466 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8032 0.8007 4.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0792 -0.7468 3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8955 1.1994 4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8774 1.0070 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 2.8956 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8873 5.2437 4.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4603 3.5662 4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2312 3.8474 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5555 5.3554 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 6.2172 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3453 5.4043 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2188 3.8199 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8313 5.7640 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -1.0488 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 -2.6989 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -5.9647 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 -4.7680 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 -4.6076 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 -6.4150 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -7.2291 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7933 -6.7522 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8805 -5.3724 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0245 -5.5942 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 -4.1947 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 -3.0618 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 -3.0325 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 -1.8406 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -2.9834 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -1.1435 -4.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -2.1126 -3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 -3.0265 -4.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -0.4660 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -3.1332 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 -2.3840 -2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -2.7055 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -2.9131 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -1.7568 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -1.5625 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -0.1070 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 -1.1676 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 0.5244 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8403 -0.6451 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 -2.5523 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2941 -2.4096 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6072 -2.3143 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 -2.2208 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 1
12 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 1
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
31 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
37 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
27 70 1 0
70 71 1 1
70 72 1 0
72 73 1 0
70 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 1
77 79 1 0
79 80 1 6
79 81 1 0
81 82 1 0
82 83 1 0
16 8 1 0
79 19 1 0
82 11 1 0
77 22 1 0
74 23 1 0
57 29 1 0
68 59 1 0
46 39 1 0
55 48 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
4 88 1 0
4 89 1 0
4 90 1 0
8 91 1 6
9 92 1 1
10 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
14 97 1 1
15 98 1 0
15 99 1 0
17100 1 0
17101 1 0
17102 1 0
18103 1 0
18104 1 0
18105 1 0
20106 1 0
21107 1 0
21108 1 0
22109 1 6
24110 1 0
24111 1 0
24112 1 0
25113 1 0
25114 1 0
26115 1 0
26116 1 0
27117 1 6
29118 1 0
31119 1 6
34120 1 0
35121 1 1
36122 1 0
37123 1 1
39124 1 1
41125 1 0
41126 1 0
42127 1 6
43128 1 0
44129 1 1
45130 1 0
46131 1 0
48132 1 6
50133 1 0
50134 1 0
51135 1 6
52136 1 0
53137 1 1
54138 1 0
55139 1 6
56140 1 0
57141 1 1
59142 1 1
61143 1 6
62144 1 0
62145 1 0
63146 1 0
64147 1 1
65148 1 0
66149 1 1
67150 1 0
68151 1 6
69152 1 0
71153 1 0
71154 1 0
71155 1 0
72156 1 0
72157 1 0
73158 1 0
74159 1 6
75160 1 0
75161 1 0
76162 1 0
76163 1 0
78164 1 0
78165 1 0
78166 1 0
80167 1 0
80168 1 0
80169 1 0
81170 1 0
81171 1 0
82172 1 1
83173 1 0
M END
3D SDF for HMDB0304831 (Theasaponin A1)
Mrv0541 02241212262D
86 94 0 0 0 0 999 V2000
-5.1857 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1857 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4712 1.5322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7568 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3279 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 2.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8989 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 3.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1845 4.0072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 -0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 -0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0436 -0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 0.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 5.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 6.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 8.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 8.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 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
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
22 51 1 6 0 0 0
21 23 1 1 0 0 0
23 24 1 0 0 0 0
21 25 1 6 0 0 0
18 26 1 1 0 0 0
15 27 1 6 0 0 0
14 28 1 1 0 0 0
13 29 1 6 0 0 0
10 30 1 1 0 0 0
8 31 1 1 0 0 0
5 32 1 6 0 0 0
32 33 1 0 0 0 0
4 34 1 1 0 0 0
3 44 1 6 0 0 0
2 35 1 0 0 0 0
2 36 1 0 0 0 0
6 37 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
46 51 1 0 0 0 0
45 62 1 6 0 0 0
50 74 1 1 0 0 0
49 52 1 6 0 0 0
48 53 1 1 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 1 0 0 0
60 63 1 6 0 0 0
59 64 1 1 0 0 0
58 65 1 1 0 0 0
57 66 1 1 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 76 1 1 0 0 0
71 72 1 0 0 0 0
71 75 1 1 0 0 0
72 73 1 0 0 0 0
72 86 1 0 0 0 0
73 74 1 1 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 85 1 1 0 0 0
80 81 1 0 0 0 0
80 84 1 6 0 0 0
81 82 1 0 0 0 0
81 83 1 1 0 0 0
78 86 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0304831
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,25-45,48-51,58-71H,11-22H2,1-8H3,(H,72,73)/b23-9-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1
> <INCHI_KEY>
NNXBQYNJZAKHRO-KHAJQOTCSA-N
> <FORMULA>
C57H90O26
> <MOLECULAR_WEIGHT>
1191.3089
> <EXACT_MASS>
1190.572033052
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
123.80600558498855
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.32
> <JCHEM_LOGP>
-1.8284806859999998
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.91194261261772
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268381760151575
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
420.66000000000014
> <JCHEM_REFRACTIVITY>
281.1206000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304831 (Theasaponin A1)HMDB0304831
RDKit 3D
Theasaponin A1
173181 0 0 0 0 0 0 0 0999 V2000
11.5254 2.7720 2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8349 2.7336 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9717 2.2083 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3327 2.1824 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8678 1.6461 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0739 1.1526 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5674 1.6101 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4909 1.0538 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8840 -0.0298 0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4784 -1.2419 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3863 -0.2267 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0075 -0.5232 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3615 0.5298 2.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 0.9429 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2788 1.6068 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5746 2.1894 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2504 2.9518 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3210 3.1414 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 0.6342 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 1.6065 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 1.5443 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 0.2948 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9749 0.0643 -0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3092 -0.0901 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 1.3459 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 1.2096 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6095 -0.1071 -2.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6176 -0.1426 -1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3225 1.7027 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1529 1.6202 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0572 -3.1332 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9265 -1.7568 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -1.5625 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -0.1070 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5324 0.5244 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6582 -2.5523 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6072 -2.3143 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 -2.2208 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
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82172 1 1
83173 1 0
M END
PDB for HMDB0304831 (Theasaponin A1)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -9.680 3.630 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.014 2.860 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.014 1.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.680 0.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.346 1.320 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.346 2.860 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.013 3.630 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.013 0.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.679 1.320 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.679 2.860 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.679 5.940 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.013 5.170 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.345 3.630 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.345 5.170 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.012 5.940 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.012 2.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.678 3.630 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.678 5.170 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.678 8.250 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.012 7.480 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.344 5.940 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.344 7.480 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.989 5.170 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.323 5.940 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 0.054 4.453 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -1.678 6.710 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 -3.012 4.400 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 -4.345 6.710 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 -4.345 2.090 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.679 4.400 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.013 -0.990 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.346 -0.220 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.435 -1.309 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -10.769 -0.539 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -12.347 3.630 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.014 4.400 0.000 0.00 0.00 C+0 HETATM 37 H UNK 0 -8.346 4.400 0.000 0.00 0.00 H+0 HETATM 38 C UNK 0 -16.348 2.860 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -16.348 1.320 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -15.015 0.550 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.681 1.320 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -13.681 2.860 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -15.015 -0.990 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -12.347 0.550 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.323 10.560 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.323 9.020 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 3.657 8.250 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 4.991 9.020 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.990 10.560 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.657 11.330 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.989 8.250 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.324 11.330 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 6.324 8.250 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 7.658 9.020 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 6.324 6.710 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -0.897 13.216 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.384 13.615 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.473 12.526 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.075 11.038 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.587 10.640 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.498 11.729 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 0.989 11.330 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -1.189 9.152 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.164 9.949 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.961 12.924 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.783 15.102 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.270 15.501 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 6.324 12.870 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 7.658 13.640 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.658 15.180 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.324 15.950 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.990 15.180 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.990 13.640 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 3.657 12.870 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 6.324 17.490 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 8.991 15.950 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 1.347 17.284 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 2.887 17.284 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 3.657 18.618 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 2.887 19.951 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 1.347 19.951 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.577 18.617 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 0.577 21.285 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 3.657 21.285 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 5.197 18.618 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 3.657 15.950 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 35 36 CONECT 3 2 4 44 CONECT 4 3 5 34 CONECT 5 4 6 8 32 CONECT 6 1 7 5 37 CONECT 7 6 10 12 CONECT 8 5 9 31 CONECT 9 8 10 CONECT 10 9 13 7 30 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 29 CONECT 14 11 15 13 28 CONECT 15 14 18 20 27 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 26 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 23 25 CONECT 22 19 21 51 CONECT 23 21 24 CONECT 24 23 CONECT 25 21 CONECT 26 18 CONECT 27 15 CONECT 28 14 CONECT 29 13 CONECT 30 10 CONECT 31 8 CONECT 32 5 33 CONECT 33 32 CONECT 34 4 CONECT 35 2 CONECT 36 2 CONECT 37 6 CONECT 38 39 CONECT 39 38 40 CONECT 40 39 41 43 CONECT 41 40 42 44 CONECT 42 41 CONECT 43 40 CONECT 44 3 41 CONECT 45 46 50 62 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 52 CONECT 50 45 49 74 CONECT 51 22 46 CONECT 52 49 CONECT 53 48 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 57 61 CONECT 57 56 58 66 CONECT 58 57 59 65 CONECT 59 58 60 64 CONECT 60 59 61 63 CONECT 61 56 60 62 CONECT 62 45 61 CONECT 63 60 CONECT 64 59 CONECT 65 58 CONECT 66 57 67 CONECT 67 66 CONECT 68 69 73 CONECT 69 68 70 CONECT 70 69 71 76 CONECT 71 70 72 75 CONECT 72 71 73 86 CONECT 73 68 72 74 CONECT 74 50 73 CONECT 75 71 CONECT 76 70 CONECT 77 78 82 CONECT 78 77 79 86 CONECT 79 78 80 85 CONECT 80 79 81 84 CONECT 81 80 82 83 CONECT 82 77 81 CONECT 83 81 CONECT 84 80 CONECT 85 79 CONECT 86 72 78 MASTER 0 0 0 0 0 0 0 0 86 0 188 0 END 3D PDB for HMDB0304831 (Theasaponin A1)COMPND HMDB0304831 HETATM 1 C1 UNL 1 11.525 2.772 2.703 1.00 0.00 C HETATM 2 C2 UNL 1 12.835 2.734 2.061 1.00 0.00 C HETATM 3 C3 UNL 1 12.972 2.208 0.863 1.00 0.00 C HETATM 4 C4 UNL 1 14.333 2.182 0.227 1.00 0.00 C HETATM 5 C5 UNL 1 11.868 1.646 0.103 1.00 0.00 C HETATM 6 O1 UNL 1 12.074 1.153 -1.038 1.00 0.00 O HETATM 7 O2 UNL 1 10.567 1.610 0.550 1.00 0.00 O HETATM 8 C6 UNL 1 9.491 1.054 -0.194 1.00 0.00 C HETATM 9 C7 UNL 1 8.884 -0.030 0.586 1.00 0.00 C HETATM 10 O3 UNL 1 9.478 -1.242 0.150 1.00 0.00 O HETATM 11 C8 UNL 1 7.386 -0.227 0.484 1.00 0.00 C HETATM 12 C9 UNL 1 7.007 -0.523 1.960 1.00 0.00 C HETATM 13 O4 UNL 1 7.362 0.530 2.771 1.00 0.00 O HETATM 14 C10 UNL 1 6.606 0.943 0.058 1.00 0.00 C HETATM 15 C11 UNL 1 7.279 1.607 -1.119 1.00 0.00 C HETATM 16 C12 UNL 1 8.575 2.189 -0.554 1.00 0.00 C HETATM 17 C13 UNL 1 9.250 2.952 -1.695 1.00 0.00 C HETATM 18 C14 UNL 1 8.321 3.141 0.570 1.00 0.00 C HETATM 19 C15 UNL 1 5.193 0.634 -0.165 1.00 0.00 C HETATM 20 C16 UNL 1 4.317 1.606 0.163 1.00 0.00 C HETATM 21 C17 UNL 1 2.863 1.544 0.036 1.00 0.00 C HETATM 22 C18 UNL 1 2.470 0.295 -0.715 1.00 0.00 C HETATM 23 C19 UNL 1 0.975 0.064 -0.758 1.00 0.00 C HETATM 24 C20 UNL 1 0.309 -0.090 0.536 1.00 0.00 C HETATM 25 C21 UNL 1 0.409 1.346 -1.407 1.00 0.00 C HETATM 26 C22 UNL 1 -0.958 1.210 -1.940 1.00 0.00 C HETATM 27 C23 UNL 1 -1.609 -0.107 -2.019 1.00 0.00 C HETATM 28 O5 UNL 1 -2.618 -0.143 -1.058 1.00 0.00 O HETATM 29 C24 UNL 1 -3.886 -0.355 -1.489 1.00 0.00 C HETATM 30 O6 UNL 1 -4.589 0.895 -1.643 1.00 0.00 O HETATM 31 C25 UNL 1 -5.545 0.674 -2.635 1.00 0.00 C HETATM 32 C26 UNL 1 -6.374 1.886 -2.773 1.00 0.00 C HETATM 33 O7 UNL 1 -6.118 2.896 -2.070 1.00 0.00 O HETATM 34 O8 UNL 1 -7.439 1.962 -3.655 1.00 0.00 O HETATM 35 C27 UNL 1 -6.397 -0.563 -2.316 1.00 0.00 C HETATM 36 O9 UNL 1 -6.004 -1.641 -3.083 1.00 0.00 O HETATM 37 C28 UNL 1 -6.211 -0.799 -0.840 1.00 0.00 C HETATM 38 O10 UNL 1 -6.465 0.418 -0.209 1.00 0.00 O HETATM 39 C29 UNL 1 -7.381 0.337 0.789 1.00 0.00 C HETATM 40 O11 UNL 1 -8.609 0.947 0.460 1.00 0.00 O HETATM 41 C30 UNL 1 -9.526 0.696 1.487 1.00 0.00 C HETATM 42 C31 UNL 1 -9.022 -0.196 2.572 1.00 0.00 C HETATM 43 O12 UNL 1 -9.960 -0.094 3.629 1.00 0.00 O HETATM 44 C32 UNL 1 -7.688 0.199 3.162 1.00 0.00 C HETATM 45 O13 UNL 1 -7.781 0.823 4.382 1.00 0.00 O HETATM 46 C33 UNL 1 -6.971 0.998 2.100 1.00 0.00 C HETATM 47 O14 UNL 1 -7.489 2.302 2.159 1.00 0.00 O HETATM 48 C34 UNL 1 -6.540 3.284 2.233 1.00 0.00 C HETATM 49 O15 UNL 1 -6.664 3.993 3.400 1.00 0.00 O HETATM 50 C35 UNL 1 -7.940 4.350 3.772 1.00 0.00 C HETATM 51 C36 UNL 1 -8.735 4.697 2.528 1.00 0.00 C HETATM 52 O16 UNL 1 -9.645 5.705 2.911 1.00 0.00 O HETATM 53 C37 UNL 1 -7.722 5.381 1.587 1.00 0.00 C HETATM 54 O17 UNL 1 -8.431 5.806 0.475 1.00 0.00 O HETATM 55 C38 UNL 1 -6.732 4.306 1.103 1.00 0.00 C HETATM 56 O18 UNL 1 -5.576 4.940 0.735 1.00 0.00 O HETATM 57 C39 UNL 1 -4.725 -1.215 -0.655 1.00 0.00 C HETATM 58 O19 UNL 1 -4.738 -2.565 -0.847 1.00 0.00 O HETATM 59 C40 UNL 1 -4.613 -3.319 0.307 1.00 0.00 C HETATM 60 O20 UNL 1 -3.604 -4.230 0.160 1.00 0.00 O HETATM 61 C41 UNL 1 -3.875 -5.366 -0.543 1.00 0.00 C HETATM 62 C42 UNL 1 -4.234 -5.169 -1.993 1.00 0.00 C HETATM 63 O21 UNL 1 -4.470 -6.466 -2.504 1.00 0.00 O HETATM 64 C43 UNL 1 -4.908 -6.277 0.086 1.00 0.00 C HETATM 65 O22 UNL 1 -5.890 -6.642 -0.840 1.00 0.00 O HETATM 66 C44 UNL 1 -5.585 -5.472 1.180 1.00 0.00 C HETATM 67 O23 UNL 1 -6.793 -6.042 1.567 1.00 0.00 O HETATM 68 C45 UNL 1 -5.904 -4.109 0.592 1.00 0.00 C HETATM 69 O24 UNL 1 -6.686 -3.444 1.562 1.00 0.00 O HETATM 70 C46 UNL 1 -0.735 -1.317 -1.992 1.00 0.00 C HETATM 71 C47 UNL 1 -1.304 -2.330 -1.071 1.00 0.00 C HETATM 72 C48 UNL 1 -0.830 -1.930 -3.403 1.00 0.00 C HETATM 73 O25 UNL 1 -0.098 -3.050 -3.600 1.00 0.00 O HETATM 74 C49 UNL 1 0.727 -0.986 -1.800 1.00 0.00 C HETATM 75 C50 UNL 1 1.623 -2.160 -1.783 1.00 0.00 C HETATM 76 C51 UNL 1 2.761 -2.176 -0.845 1.00 0.00 C HETATM 77 C52 UNL 1 3.289 -0.893 -0.319 1.00 0.00 C HETATM 78 C53 UNL 1 3.194 -1.029 1.202 1.00 0.00 C HETATM 79 C54 UNL 1 4.751 -0.654 -0.731 1.00 0.00 C HETATM 80 C55 UNL 1 4.756 -0.528 -2.273 1.00 0.00 C HETATM 81 C56 UNL 1 5.656 -1.794 -0.488 1.00 0.00 C HETATM 82 C57 UNL 1 7.093 -1.488 -0.274 1.00 0.00 C HETATM 83 O26 UNL 1 7.801 -1.386 -1.479 1.00 0.00 O HETATM 84 H1 UNL 1 11.064 1.773 2.841 1.00 0.00 H HETATM 85 H2 UNL 1 11.655 3.195 3.741 1.00 0.00 H HETATM 86 H3 UNL 1 10.867 3.491 2.186 1.00 0.00 H HETATM 87 H4 UNL 1 13.697 3.134 2.554 1.00 0.00 H HETATM 88 H5 UNL 1 15.142 2.106 0.980 1.00 0.00 H HETATM 89 H6 UNL 1 14.343 1.332 -0.473 1.00 0.00 H HETATM 90 H7 UNL 1 14.432 3.111 -0.393 1.00 0.00 H HETATM 91 H8 UNL 1 9.873 0.657 -1.184 1.00 0.00 H HETATM 92 H9 UNL 1 9.239 0.051 1.660 1.00 0.00 H HETATM 93 H10 UNL 1 9.526 -1.915 0.846 1.00 0.00 H HETATM 94 H11 UNL 1 5.984 -0.860 2.066 1.00 0.00 H HETATM 95 H12 UNL 1 7.672 -1.390 2.218 1.00 0.00 H HETATM 96 H13 UNL 1 7.775 0.177 3.590 1.00 0.00 H HETATM 97 H14 UNL 1 6.728 1.715 0.897 1.00 0.00 H HETATM 98 H15 UNL 1 7.615 0.889 -1.895 1.00 0.00 H HETATM 99 H16 UNL 1 6.709 2.455 -1.514 1.00 0.00 H HETATM 100 H17 UNL 1 8.610 3.727 -2.114 1.00 0.00 H HETATM 101 H18 UNL 1 9.405 2.169 -2.495 1.00 0.00 H HETATM 102 H19 UNL 1 10.246 3.279 -1.374 1.00 0.00 H HETATM 103 H20 UNL 1 8.526 2.687 1.547 1.00 0.00 H HETATM 104 H21 UNL 1 9.057 3.992 0.482 1.00 0.00 H HETATM 105 H22 UNL 1 7.332 3.619 0.488 1.00 0.00 H HETATM 106 H23 UNL 1 4.694 2.567 0.574 1.00 0.00 H HETATM 107 H24 UNL 1 2.322 1.703 0.989 1.00 0.00 H HETATM 108 H25 UNL 1 2.559 2.455 -0.569 1.00 0.00 H HETATM 109 H26 UNL 1 2.674 0.583 -1.800 1.00 0.00 H HETATM 110 H27 UNL 1 -0.032 -1.092 0.833 1.00 0.00 H HETATM 111 H28 UNL 1 0.927 0.378 1.345 1.00 0.00 H HETATM 112 H29 UNL 1 -0.626 0.552 0.589 1.00 0.00 H HETATM 113 H30 UNL 1 1.153 1.620 -2.216 1.00 0.00 H HETATM 114 H31 UNL 1 0.503 2.134 -0.638 1.00 0.00 H HETATM 115 H32 UNL 1 -1.603 1.946 -1.355 1.00 0.00 H HETATM 116 H33 UNL 1 -0.949 1.726 -2.954 1.00 0.00 H HETATM 117 H34 UNL 1 -2.210 -0.139 -2.984 1.00 0.00 H HETATM 118 H35 UNL 1 -3.836 -0.680 -2.548 1.00 0.00 H HETATM 119 H36 UNL 1 -5.010 0.497 -3.589 1.00 0.00 H HETATM 120 H37 UNL 1 -7.870 1.120 -4.016 1.00 0.00 H HETATM 121 H38 UNL 1 -7.419 -0.295 -2.603 1.00 0.00 H HETATM 122 H39 UNL 1 -6.770 -2.203 -3.379 1.00 0.00 H HETATM 123 H40 UNL 1 -6.844 -1.616 -0.485 1.00 0.00 H HETATM 124 H41 UNL 1 -7.635 -0.727 0.938 1.00 0.00 H HETATM 125 H42 UNL 1 -10.368 0.124 0.987 1.00 0.00 H HETATM 126 H43 UNL 1 -10.031 1.615 1.860 1.00 0.00 H HETATM 127 H44 UNL 1 -9.074 -1.247 2.253 1.00 0.00 H HETATM 128 H45 UNL 1 -9.803 0.801 4.058 1.00 0.00 H HETATM 129 H46 UNL 1 -7.079 -0.747 3.274 1.00 0.00 H HETATM 130 H47 UNL 1 -6.896 1.199 4.603 1.00 0.00 H HETATM 131 H48 UNL 1 -5.877 1.007 2.176 1.00 0.00 H HETATM 132 H49 UNL 1 -5.501 2.896 2.197 1.00 0.00 H HETATM 133 H50 UNL 1 -7.887 5.244 4.454 1.00 0.00 H HETATM 134 H51 UNL 1 -8.460 3.566 4.370 1.00 0.00 H HETATM 135 H52 UNL 1 -9.231 3.847 2.063 1.00 0.00 H HETATM 136 H53 UNL 1 -10.555 5.355 2.750 1.00 0.00 H HETATM 137 H54 UNL 1 -7.236 6.217 2.081 1.00 0.00 H HETATM 138 H55 UNL 1 -9.345 5.404 0.424 1.00 0.00 H HETATM 139 H56 UNL 1 -7.219 3.820 0.232 1.00 0.00 H HETATM 140 H57 UNL 1 -5.831 5.764 0.242 1.00 0.00 H HETATM 141 H58 UNL 1 -4.551 -1.049 0.446 1.00 0.00 H HETATM 142 H59 UNL 1 -4.482 -2.699 1.212 1.00 0.00 H HETATM 143 H60 UNL 1 -2.926 -5.965 -0.558 1.00 0.00 H HETATM 144 H61 UNL 1 -3.386 -4.768 -2.589 1.00 0.00 H HETATM 145 H62 UNL 1 -5.170 -4.608 -2.163 1.00 0.00 H HETATM 146 H63 UNL 1 -5.062 -6.415 -3.295 1.00 0.00 H HETATM 147 H64 UNL 1 -4.479 -7.229 0.471 1.00 0.00 H HETATM 148 H65 UNL 1 -6.793 -6.752 -0.398 1.00 0.00 H HETATM 149 H66 UNL 1 -4.881 -5.372 2.017 1.00 0.00 H HETATM 150 H67 UNL 1 -7.024 -5.594 2.446 1.00 0.00 H HETATM 151 H68 UNL 1 -6.546 -4.195 -0.283 1.00 0.00 H HETATM 152 H69 UNL 1 -6.027 -3.062 2.216 1.00 0.00 H HETATM 153 H70 UNL 1 -1.998 -3.033 -1.627 1.00 0.00 H HETATM 154 H71 UNL 1 -1.976 -1.841 -0.316 1.00 0.00 H HETATM 155 H72 UNL 1 -0.612 -2.983 -0.534 1.00 0.00 H HETATM 156 H73 UNL 1 -0.491 -1.144 -4.125 1.00 0.00 H HETATM 157 H74 UNL 1 -1.895 -2.113 -3.666 1.00 0.00 H HETATM 158 H75 UNL 1 0.438 -3.026 -4.448 1.00 0.00 H HETATM 159 H76 UNL 1 0.975 -0.466 -2.792 1.00 0.00 H HETATM 160 H77 UNL 1 1.057 -3.133 -1.613 1.00 0.00 H HETATM 161 H78 UNL 1 2.050 -2.384 -2.817 1.00 0.00 H HETATM 162 H79 UNL 1 3.634 -2.705 -1.344 1.00 0.00 H HETATM 163 H80 UNL 1 2.516 -2.913 -0.017 1.00 0.00 H HETATM 164 H81 UNL 1 3.926 -1.757 1.619 1.00 0.00 H HETATM 165 H82 UNL 1 2.216 -1.563 1.459 1.00 0.00 H HETATM 166 H83 UNL 1 3.339 -0.107 1.752 1.00 0.00 H HETATM 167 H84 UNL 1 4.083 -1.168 -2.793 1.00 0.00 H HETATM 168 H85 UNL 1 4.532 0.524 -2.577 1.00 0.00 H HETATM 169 H86 UNL 1 5.840 -0.645 -2.579 1.00 0.00 H HETATM 170 H87 UNL 1 5.658 -2.552 -1.341 1.00 0.00 H HETATM 171 H88 UNL 1 5.294 -2.410 0.353 1.00 0.00 H HETATM 172 H89 UNL 1 7.607 -2.314 0.266 1.00 0.00 H HETATM 173 H90 UNL 1 7.613 -2.221 -2.012 1.00 0.00 H CONECT 1 2 84 85 86 CONECT 2 3 3 87 CONECT 3 4 5 CONECT 4 88 89 90 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 16 91 CONECT 9 10 11 92 CONECT 10 93 CONECT 11 12 14 82 CONECT 12 13 94 95 CONECT 13 96 CONECT 14 15 19 97 CONECT 15 16 98 99 CONECT 16 17 18 CONECT 17 100 101 102 CONECT 18 103 104 105 CONECT 19 20 20 79 CONECT 20 21 106 CONECT 21 22 107 108 CONECT 22 23 77 109 CONECT 23 24 25 74 CONECT 24 110 111 112 CONECT 25 26 113 114 CONECT 26 27 115 116 CONECT 27 28 70 117 CONECT 28 29 CONECT 29 30 57 118 CONECT 30 31 CONECT 31 32 35 119 CONECT 32 33 33 34 CONECT 34 120 CONECT 35 36 37 121 CONECT 36 122 CONECT 37 38 57 123 CONECT 38 39 CONECT 39 40 46 124 CONECT 40 41 CONECT 41 42 125 126 CONECT 42 43 44 127 CONECT 43 128 CONECT 44 45 46 129 CONECT 45 130 CONECT 46 47 131 CONECT 47 48 CONECT 48 49 55 132 CONECT 49 50 CONECT 50 51 133 134 CONECT 51 52 53 135 CONECT 52 136 CONECT 53 54 55 137 CONECT 54 138 CONECT 55 56 139 CONECT 56 140 CONECT 57 58 141 CONECT 58 59 CONECT 59 60 68 142 CONECT 60 61 CONECT 61 62 64 143 CONECT 62 63 144 145 CONECT 63 146 CONECT 64 65 66 147 CONECT 65 148 CONECT 66 67 68 149 CONECT 67 150 CONECT 68 69 151 CONECT 69 152 CONECT 70 71 72 74 CONECT 71 153 154 155 CONECT 72 73 156 157 CONECT 73 158 CONECT 74 75 159 CONECT 75 76 160 161 CONECT 76 77 162 163 CONECT 77 78 79 CONECT 78 164 165 166 CONECT 79 80 81 CONECT 80 167 168 169 CONECT 81 82 170 171 CONECT 82 83 172 CONECT 83 173 END SMILES for HMDB0304831 (Theasaponin A1)OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI for HMDB0304831 (Theasaponin A1)InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,25-45,48-51,58-71H,11-22H2,1-8H3,(H,72,73)/b23-9-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1 3D Structure for HMDB0304831 (Theasaponin A1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H90O26 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1191.3089 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1190.572033052 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,25-45,48-51,58-71H,11-22H2,1-8H3,(H,72,73)/b23-9-/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNXBQYNJZAKHRO-KHAJQOTCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB001827 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696269 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
