Showing metabocard for Theasaponin E8 (HMDB0302083)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:24:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:24:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302083 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin E8 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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 HMDB0302083 (Theasaponin E8)
Mrv0541 02241212272D
89 97 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
-4.4712 -0.1179 0.0000 C 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 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
-4.6847 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.9593 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
-5.3992 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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 47 1 6 0 0 0
21 23 1 1 0 0 0
23 24 2 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 88 1 1 0 0 0
5 31 1 6 0 0 0
3 40 1 6 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
6 34 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
41 58 1 6 0 0 0
46 70 1 1 0 0 0
45 48 1 6 0 0 0
44 49 1 1 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
55 60 1 1 0 0 0
54 61 1 1 0 0 0
53 62 1 1 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 72 1 1 0 0 0
67 68 1 0 0 0 0
67 71 1 1 0 0 0
68 69 1 0 0 0 0
68 82 1 0 0 0 0
69 70 1 1 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 81 1 1 0 0 0
76 77 1 0 0 0 0
76 80 1 6 0 0 0
77 78 1 0 0 0 0
77 79 1 1 0 0 0
74 82 1 6 0 0 0
31 83 1 0 0 0 0
35 84 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
4 89 1 1 0 0 0
M END
3D MOL for HMDB0302083 (Theasaponin E8)HMDB0302083
RDKit 3D
Theasaponin E8
176184 0 0 0 0 0 0 0 0999 V2000
13.7889 -0.9197 4.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4346 -0.5486 3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0367 -0.6796 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0182 -1.2344 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6968 -0.2879 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9343 0.1693 2.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1669 -0.3773 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8194 0.0239 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9182 0.9656 -0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8217 1.9887 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 1.4547 -1.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0516 2.0921 -2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8965 2.5944 -3.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.3126 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9318 -1.0126 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1100 -1.2129 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7464 -1.9998 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1893 -2.0747 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 0.7147 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 0.4294 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 0.7859 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 0.6709 -0.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1185 0.5023 -0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3291 1.3458 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -0.9590 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -1.6884 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -0.9041 0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0965 -0.7697 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 -1.7559 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 -2.6289 -1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -3.7254 -1.7109 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7583 -4.6205 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -4.2800 -3.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -5.8236 -3.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 -3.2891 -2.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4588 -4.4146 -2.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -2.4654 -1.1075 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6480 -2.1813 -1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5269 -2.9167 -0.7133 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8103 -4.0654 -1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1151 -5.1461 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3547 -4.7888 0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2889 -5.8040 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9073 -3.4709 -0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4360 -3.4956 -1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8186 -2.3543 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9853 -1.8421 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6774 -0.6216 0.8916 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0391 0.3596 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1715 0.1899 2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5321 0.7377 3.3738 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3956 2.1378 3.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5325 0.3181 2.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6991 -0.1254 2.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0751 -0.8268 1.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0239 -0.8940 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -1.2898 -0.9149 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0241 -0.3301 -0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2504 0.8416 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6764 1.8838 -0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8584 3.0955 -0.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3713 4.1532 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4959 5.4175 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 3.4311 -1.0389 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6986 4.6296 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0997 2.3404 -0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7559 2.3183 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7503 1.0543 -1.0351 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0184 1.3076 -2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 0.3408 1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6650 1.4635 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 0.1846 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.9808 3.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 0.6489 0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2177 1.9924 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7346 1.8376 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 1.7537 -0.1391 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0617 3.1378 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 1.4099 -0.1156 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9417 0.5302 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6771 2.5666 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0041 2.6083 -0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.6366 4.1134 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5971 4.3648 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4418 4.9984 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0896 -0.2776 4.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8706 -1.9671 4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5262 -0.6613 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7701 -0.1472 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6332 -1.9833 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5253 -1.6851 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7352 -0.4588 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4103 0.3846 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3366 0.3591 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5270 2.0459 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4316 1.2745 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 2.8526 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7961 2.2681 -4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 0.1272 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9786 -1.8596 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9800 -1.3310 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7036 -2.4098 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4798 -2.7768 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 -1.3050 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9649 -2.2424 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5355 -1.6495 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7120 -3.0793 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7740 -0.0761 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 1.8337 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 0.0893 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 -0.2955 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 0.7626 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 2.2420 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 1.6654 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -0.9992 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -1.5343 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 -1.9749 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -2.6106 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0607 -2.3476 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 -4.2972 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 -6.4856 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5183 -2.6253 -3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 -4.6577 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 -3.1702 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 -3.4338 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2556 -5.3633 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2902 -6.0184 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1335 -4.7783 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8653 -6.6748 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7049 -3.1956 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2082 -4.2779 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 -1.5912 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -0.3231 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1196 -0.8672 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3609 0.7240 3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7925 0.4134 4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2164 2.4830 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8174 1.2022 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4412 -0.0689 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0713 -1.7344 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6283 -1.6801 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 -0.8741 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 0.7270 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 3.1302 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 3.8556 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0811 4.0538 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 6.0988 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 3.4093 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8711 5.3187 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1716 2.5298 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5104 2.7912 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3747 0.2767 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5464 0.6567 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 1.2574 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 2.4579 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 1.4541 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1595 -0.7180 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -0.1128 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 2.0982 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 2.8250 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 2.6652 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 0.8416 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 3.9457 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 3.2540 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 3.3376 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 1.2564 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 0.3161 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -0.3481 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 2.7968 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0932 3.4783 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0505 3.5683 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8657 3.4140 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2206 5.0570 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 4.7126 1.3037 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 6
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 6
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 0
70 72 1 1
72 73 2 0
70 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 6
77 79 1 0
79 80 1 1
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 2 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 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
4 91 1 0
4 92 1 0
4 93 1 0
8 94 1 1
9 95 1 6
10 96 1 0
12 97 1 0
12 98 1 0
13 99 1 0
14100 1 6
15101 1 0
15102 1 0
17103 1 0
17104 1 0
17105 1 0
18106 1 0
18107 1 0
18108 1 0
20109 1 0
21110 1 0
21111 1 0
22112 1 1
24113 1 0
24114 1 0
24115 1 0
25116 1 0
25117 1 0
26118 1 0
26119 1 0
27120 1 1
29121 1 0
31122 1 1
34123 1 0
35124 1 6
36125 1 0
37126 1 1
39127 1 1
41128 1 0
41129 1 0
42130 1 1
43131 1 0
44132 1 1
45133 1 0
46134 1 0
48135 1 6
50136 1 0
50137 1 0
51138 1 1
52139 1 0
53140 1 6
54141 1 0
55142 1 1
56143 1 0
57144 1 6
59145 1 6
61146 1 6
62147 1 0
62148 1 0
63149 1 0
64150 1 6
65151 1 0
66152 1 1
67153 1 0
68154 1 1
69155 1 0
71156 1 0
71157 1 0
71158 1 0
72159 1 0
74160 1 1
75161 1 0
75162 1 0
76163 1 0
76164 1 0
78165 1 0
78166 1 0
78167 1 0
80168 1 0
80169 1 0
80170 1 0
81171 1 0
81172 1 0
82173 1 6
85174 1 0
85175 1 0
85176 1 0
M END
3D SDF for HMDB0302083 (Theasaponin E8)
Mrv0541 02241212272D
89 97 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
-4.4712 -0.1179 0.0000 C 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 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
-4.6847 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4726 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.9593 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
-5.3992 -0.5023 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 47 1 6 0 0 0
21 23 1 1 0 0 0
23 24 2 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 88 1 1 0 0 0
5 31 1 6 0 0 0
3 40 1 6 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
6 34 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
42 47 1 0 0 0 0
41 58 1 6 0 0 0
46 70 1 1 0 0 0
45 48 1 6 0 0 0
44 49 1 1 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
56 59 1 6 0 0 0
55 60 1 1 0 0 0
54 61 1 1 0 0 0
53 62 1 1 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 72 1 1 0 0 0
67 68 1 0 0 0 0
67 71 1 1 0 0 0
68 69 1 0 0 0 0
68 82 1 0 0 0 0
69 70 1 1 0 0 0
73 74 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 81 1 1 0 0 0
76 77 1 0 0 0 0
76 80 1 6 0 0 0
77 78 1 0 0 0 0
77 79 1 1 0 0 0
74 82 1 6 0 0 0
31 83 1 0 0 0 0
35 84 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
4 89 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0302083
> <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](OC(=O)C)C[C@@]54C)[C@]3(C)C=O)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/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,55-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
SPWIJRUMNWQXEH-YBPNLAGASA-N
> <FORMULA>
C59H90O27
> <MOLECULAR_WEIGHT>
1231.3297
> <EXACT_MASS>
1230.566947674
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
126.59517941808815
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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>
0.87
> <JCHEM_LOGP>
-1.0735077723333313
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612220512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
423.5700000000001
> <JCHEM_REFRACTIVITY>
289.2892
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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 HMDB0302083 (Theasaponin E8)HMDB0302083
RDKit 3D
Theasaponin E8
176184 0 0 0 0 0 0 0 0999 V2000
13.7889 -0.9197 4.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4346 -0.5486 3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0367 -0.6796 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0182 -1.2344 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6968 -0.2879 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9343 0.1693 2.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1669 -0.3773 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8194 0.0239 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9182 0.9656 -0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8217 1.9887 -0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 1.4547 -1.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0516 2.0921 -2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8965 2.5944 -3.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.3126 -1.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9318 -1.0126 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0302083 (Theasaponin E8)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 C UNK 0 -8.346 -0.220 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.347 3.630 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.014 4.400 0.000 0.00 0.00 C+0 HETATM 34 H UNK 0 -8.346 4.400 0.000 0.00 0.00 H+0 HETATM 35 C UNK 0 -16.348 1.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -15.015 0.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -13.681 1.320 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -13.681 2.860 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -15.015 -0.990 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -12.347 0.550 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 2.323 10.560 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.323 9.020 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.657 8.250 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.991 9.020 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.990 10.560 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.657 11.330 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 0.989 8.250 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 6.324 11.330 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 6.324 8.250 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 7.658 9.020 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 6.324 6.710 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -0.897 13.216 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.384 13.615 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.473 12.526 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.075 11.038 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.587 10.640 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.498 11.729 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 0.989 11.330 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -1.189 9.152 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -4.164 9.949 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -4.961 12.924 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.783 15.102 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.270 15.501 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.324 12.870 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 7.658 13.640 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 7.658 15.180 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.324 15.950 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.990 15.180 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.990 13.640 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 3.657 12.870 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.324 17.490 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 8.991 15.950 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.347 17.284 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.887 17.284 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.657 18.618 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.887 19.951 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 1.347 19.951 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.577 18.617 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 0.577 21.285 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 3.657 21.285 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 5.197 18.618 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 3.657 15.950 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.745 -1.708 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -17.682 0.550 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.703 -2.324 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.243 -2.324 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.013 -3.657 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.013 -0.990 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -10.079 -0.938 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 32 33 CONECT 3 2 4 40 CONECT 4 3 5 89 CONECT 5 4 6 8 31 CONECT 6 1 7 5 34 CONECT 7 6 10 12 CONECT 8 5 9 88 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 47 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 5 83 CONECT 32 2 CONECT 33 2 CONECT 34 6 CONECT 35 36 84 CONECT 36 35 37 39 CONECT 37 36 38 40 CONECT 38 37 CONECT 39 36 CONECT 40 3 37 CONECT 41 42 46 58 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 48 CONECT 46 41 45 70 CONECT 47 22 42 CONECT 48 45 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 53 57 CONECT 53 52 54 62 CONECT 54 53 55 61 CONECT 55 54 56 60 CONECT 56 55 57 59 CONECT 57 52 56 58 CONECT 58 41 57 CONECT 59 56 CONECT 60 55 CONECT 61 54 CONECT 62 53 63 CONECT 63 62 CONECT 64 65 69 CONECT 65 64 66 CONECT 66 65 67 72 CONECT 67 66 68 71 CONECT 68 67 69 82 CONECT 69 64 68 70 CONECT 70 46 69 CONECT 71 67 CONECT 72 66 CONECT 73 74 78 CONECT 74 73 75 82 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 73 77 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 68 74 CONECT 83 31 CONECT 84 35 CONECT 85 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 8 86 CONECT 89 4 MASTER 0 0 0 0 0 0 0 0 89 0 194 0 END 3D PDB for HMDB0302083 (Theasaponin E8)COMPND HMDB0302083 HETATM 1 C1 UNL 1 13.789 -0.920 4.109 1.00 0.00 C HETATM 2 C2 UNL 1 12.435 -0.549 3.627 1.00 0.00 C HETATM 3 C3 UNL 1 12.037 -0.680 2.373 1.00 0.00 C HETATM 4 C4 UNL 1 13.018 -1.234 1.398 1.00 0.00 C HETATM 5 C5 UNL 1 10.697 -0.288 2.016 1.00 0.00 C HETATM 6 O1 UNL 1 9.934 0.169 2.902 1.00 0.00 O HETATM 7 O2 UNL 1 10.167 -0.377 0.739 1.00 0.00 O HETATM 8 C6 UNL 1 8.819 0.024 0.421 1.00 0.00 C HETATM 9 C7 UNL 1 8.918 0.966 -0.711 1.00 0.00 C HETATM 10 O3 UNL 1 9.822 1.989 -0.541 1.00 0.00 O HETATM 11 C8 UNL 1 7.567 1.455 -1.210 1.00 0.00 C HETATM 12 C9 UNL 1 8.052 2.092 -2.564 1.00 0.00 C HETATM 13 O4 UNL 1 6.897 2.594 -3.152 1.00 0.00 O HETATM 14 C10 UNL 1 6.646 0.313 -1.514 1.00 0.00 C HETATM 15 C11 UNL 1 6.932 -1.013 -0.907 1.00 0.00 C HETATM 16 C12 UNL 1 8.110 -1.213 -0.065 1.00 0.00 C HETATM 17 C13 UNL 1 7.746 -2.000 1.191 1.00 0.00 C HETATM 18 C14 UNL 1 9.189 -2.075 -0.749 1.00 0.00 C HETATM 19 C15 UNL 1 5.212 0.715 -1.364 1.00 0.00 C HETATM 20 C16 UNL 1 4.389 0.429 -2.368 1.00 0.00 C HETATM 21 C17 UNL 1 2.932 0.786 -2.325 1.00 0.00 C HETATM 22 C18 UNL 1 2.589 0.671 -0.855 1.00 0.00 C HETATM 23 C19 UNL 1 1.118 0.502 -0.721 1.00 0.00 C HETATM 24 C20 UNL 1 0.329 1.346 -1.693 1.00 0.00 C HETATM 25 C21 UNL 1 0.824 -0.959 -1.109 1.00 0.00 C HETATM 26 C22 UNL 1 0.058 -1.688 -0.090 1.00 0.00 C HETATM 27 C23 UNL 1 -1.152 -0.904 0.464 1.00 0.00 C HETATM 28 O5 UNL 1 -2.097 -0.770 -0.559 1.00 0.00 O HETATM 29 C24 UNL 1 -3.090 -1.756 -0.471 1.00 0.00 C HETATM 30 O6 UNL 1 -2.600 -2.629 -1.529 1.00 0.00 O HETATM 31 C25 UNL 1 -3.381 -3.725 -1.711 1.00 0.00 C HETATM 32 C26 UNL 1 -2.758 -4.620 -2.704 1.00 0.00 C HETATM 33 O7 UNL 1 -1.652 -4.280 -3.217 1.00 0.00 O HETATM 34 O8 UNL 1 -3.332 -5.824 -3.105 1.00 0.00 O HETATM 35 C27 UNL 1 -4.745 -3.289 -2.285 1.00 0.00 C HETATM 36 O9 UNL 1 -5.459 -4.415 -2.565 1.00 0.00 O HETATM 37 C28 UNL 1 -5.349 -2.465 -1.107 1.00 0.00 C HETATM 38 O10 UNL 1 -6.648 -2.181 -1.462 1.00 0.00 O HETATM 39 C29 UNL 1 -7.527 -2.917 -0.713 1.00 0.00 C HETATM 40 O11 UNL 1 -7.810 -4.065 -1.589 1.00 0.00 O HETATM 41 C30 UNL 1 -8.115 -5.146 -0.767 1.00 0.00 C HETATM 42 C31 UNL 1 -9.355 -4.789 0.027 1.00 0.00 C HETATM 43 O12 UNL 1 -10.289 -5.804 -0.173 1.00 0.00 O HETATM 44 C32 UNL 1 -9.907 -3.471 -0.427 1.00 0.00 C HETATM 45 O13 UNL 1 -10.436 -3.496 -1.711 1.00 0.00 O HETATM 46 C33 UNL 1 -8.819 -2.354 -0.315 1.00 0.00 C HETATM 47 O14 UNL 1 -8.985 -1.842 0.946 1.00 0.00 O HETATM 48 C34 UNL 1 -9.677 -0.622 0.892 1.00 0.00 C HETATM 49 O15 UNL 1 -9.039 0.360 1.571 1.00 0.00 O HETATM 50 C35 UNL 1 -9.172 0.190 2.942 1.00 0.00 C HETATM 51 C36 UNL 1 -10.532 0.738 3.374 1.00 0.00 C HETATM 52 O16 UNL 1 -10.396 2.138 3.406 1.00 0.00 O HETATM 53 C37 UNL 1 -11.532 0.318 2.341 1.00 0.00 C HETATM 54 O17 UNL 1 -12.699 -0.125 2.982 1.00 0.00 O HETATM 55 C38 UNL 1 -11.075 -0.827 1.473 1.00 0.00 C HETATM 56 O18 UNL 1 -12.024 -0.894 0.423 1.00 0.00 O HETATM 57 C39 UNL 1 -4.422 -1.290 -0.915 1.00 0.00 C HETATM 58 O19 UNL 1 -5.024 -0.330 -0.103 1.00 0.00 O HETATM 59 C40 UNL 1 -5.250 0.842 -0.828 1.00 0.00 C HETATM 60 O20 UNL 1 -4.676 1.884 -0.166 1.00 0.00 O HETATM 61 C41 UNL 1 -4.858 3.095 -0.813 1.00 0.00 C HETATM 62 C42 UNL 1 -4.371 4.153 0.206 1.00 0.00 C HETATM 63 O21 UNL 1 -4.496 5.417 -0.324 1.00 0.00 O HETATM 64 C43 UNL 1 -6.320 3.431 -1.039 1.00 0.00 C HETATM 65 O22 UNL 1 -6.699 4.630 -0.453 1.00 0.00 O HETATM 66 C44 UNL 1 -7.100 2.340 -0.315 1.00 0.00 C HETATM 67 O23 UNL 1 -6.756 2.318 1.037 1.00 0.00 O HETATM 68 C45 UNL 1 -6.750 1.054 -1.035 1.00 0.00 C HETATM 69 O24 UNL 1 -7.018 1.308 -2.399 1.00 0.00 O HETATM 70 C46 UNL 1 -0.702 0.341 1.072 1.00 0.00 C HETATM 71 C47 UNL 1 -1.665 1.463 0.822 1.00 0.00 C HETATM 72 C48 UNL 1 -0.657 0.185 2.585 1.00 0.00 C HETATM 73 O25 UNL 1 -1.126 0.981 3.350 1.00 0.00 O HETATM 74 C49 UNL 1 0.711 0.649 0.703 1.00 0.00 C HETATM 75 C50 UNL 1 1.218 1.992 1.164 1.00 0.00 C HETATM 76 C51 UNL 1 2.735 1.838 1.288 1.00 0.00 C HETATM 77 C52 UNL 1 3.290 1.754 -0.139 1.00 0.00 C HETATM 78 C53 UNL 1 3.062 3.138 -0.734 1.00 0.00 C HETATM 79 C54 UNL 1 4.775 1.410 -0.116 1.00 0.00 C HETATM 80 C55 UNL 1 4.942 0.530 1.134 1.00 0.00 C HETATM 81 C56 UNL 1 5.677 2.567 0.132 1.00 0.00 C HETATM 82 C57 UNL 1 7.004 2.608 -0.474 1.00 0.00 C HETATM 83 O26 UNL 1 7.961 2.931 0.563 1.00 0.00 O HETATM 84 C58 UNL 1 8.637 4.113 0.640 1.00 0.00 C HETATM 85 C59 UNL 1 9.597 4.365 1.731 1.00 0.00 C HETATM 86 O27 UNL 1 8.442 4.998 -0.222 1.00 0.00 O HETATM 87 H1 UNL 1 14.090 -0.278 4.977 1.00 0.00 H HETATM 88 H2 UNL 1 13.871 -1.967 4.441 1.00 0.00 H HETATM 89 H3 UNL 1 14.526 -0.661 3.306 1.00 0.00 H HETATM 90 H4 UNL 1 11.770 -0.147 4.403 1.00 0.00 H HETATM 91 H5 UNL 1 13.633 -1.983 1.958 1.00 0.00 H HETATM 92 H6 UNL 1 12.525 -1.685 0.524 1.00 0.00 H HETATM 93 H7 UNL 1 13.735 -0.459 1.043 1.00 0.00 H HETATM 94 H8 UNL 1 8.410 0.385 1.358 1.00 0.00 H HETATM 95 H9 UNL 1 9.337 0.359 -1.581 1.00 0.00 H HETATM 96 H10 UNL 1 10.527 2.046 -1.238 1.00 0.00 H HETATM 97 H11 UNL 1 8.432 1.274 -3.194 1.00 0.00 H HETATM 98 H12 UNL 1 8.798 2.853 -2.321 1.00 0.00 H HETATM 99 H13 UNL 1 6.796 2.268 -4.092 1.00 0.00 H HETATM 100 H14 UNL 1 6.820 0.127 -2.631 1.00 0.00 H HETATM 101 H15 UNL 1 6.979 -1.860 -1.678 1.00 0.00 H HETATM 102 H16 UNL 1 5.980 -1.331 -0.382 1.00 0.00 H HETATM 103 H17 UNL 1 6.704 -2.410 1.049 1.00 0.00 H HETATM 104 H18 UNL 1 8.480 -2.777 1.442 1.00 0.00 H HETATM 105 H19 UNL 1 7.659 -1.305 2.077 1.00 0.00 H HETATM 106 H20 UNL 1 9.965 -2.242 0.023 1.00 0.00 H HETATM 107 H21 UNL 1 9.536 -1.650 -1.688 1.00 0.00 H HETATM 108 H22 UNL 1 8.712 -3.079 -0.908 1.00 0.00 H HETATM 109 H23 UNL 1 4.774 -0.076 -3.245 1.00 0.00 H HETATM 110 H24 UNL 1 2.915 1.834 -2.702 1.00 0.00 H HETATM 111 H25 UNL 1 2.359 0.089 -2.958 1.00 0.00 H HETATM 112 H26 UNL 1 3.060 -0.295 -0.494 1.00 0.00 H HETATM 113 H27 UNL 1 -0.511 0.763 -2.176 1.00 0.00 H HETATM 114 H28 UNL 1 -0.119 2.242 -1.281 1.00 0.00 H HETATM 115 H29 UNL 1 0.924 1.665 -2.575 1.00 0.00 H HETATM 116 H30 UNL 1 0.349 -0.999 -2.130 1.00 0.00 H HETATM 117 H31 UNL 1 1.771 -1.534 -1.276 1.00 0.00 H HETATM 118 H32 UNL 1 0.654 -1.975 0.790 1.00 0.00 H HETATM 119 H33 UNL 1 -0.368 -2.611 -0.524 1.00 0.00 H HETATM 120 H34 UNL 1 -1.576 -1.648 1.163 1.00 0.00 H HETATM 121 H35 UNL 1 -3.061 -2.348 0.448 1.00 0.00 H HETATM 122 H36 UNL 1 -3.567 -4.297 -0.750 1.00 0.00 H HETATM 123 H37 UNL 1 -3.659 -6.486 -2.418 1.00 0.00 H HETATM 124 H38 UNL 1 -4.518 -2.625 -3.140 1.00 0.00 H HETATM 125 H39 UNL 1 -5.311 -4.658 -3.517 1.00 0.00 H HETATM 126 H40 UNL 1 -5.306 -3.170 -0.262 1.00 0.00 H HETATM 127 H41 UNL 1 -6.997 -3.434 0.100 1.00 0.00 H HETATM 128 H42 UNL 1 -7.256 -5.363 -0.085 1.00 0.00 H HETATM 129 H43 UNL 1 -8.290 -6.018 -1.413 1.00 0.00 H HETATM 130 H44 UNL 1 -9.133 -4.778 1.130 1.00 0.00 H HETATM 131 H45 UNL 1 -9.865 -6.675 -0.399 1.00 0.00 H HETATM 132 H46 UNL 1 -10.705 -3.196 0.264 1.00 0.00 H HETATM 133 H47 UNL 1 -10.208 -4.278 -2.242 1.00 0.00 H HETATM 134 H48 UNL 1 -9.204 -1.591 -1.056 1.00 0.00 H HETATM 135 H49 UNL 1 -9.837 -0.323 -0.185 1.00 0.00 H HETATM 136 H50 UNL 1 -9.120 -0.867 3.216 1.00 0.00 H HETATM 137 H51 UNL 1 -8.361 0.724 3.508 1.00 0.00 H HETATM 138 H52 UNL 1 -10.793 0.413 4.408 1.00 0.00 H HETATM 139 H53 UNL 1 -11.216 2.483 2.929 1.00 0.00 H HETATM 140 H54 UNL 1 -11.817 1.202 1.731 1.00 0.00 H HETATM 141 H55 UNL 1 -13.441 -0.069 2.307 1.00 0.00 H HETATM 142 H56 UNL 1 -11.071 -1.734 2.082 1.00 0.00 H HETATM 143 H57 UNL 1 -12.628 -1.680 0.532 1.00 0.00 H HETATM 144 H58 UNL 1 -4.272 -0.874 -1.963 1.00 0.00 H HETATM 145 H59 UNL 1 -4.824 0.727 -1.834 1.00 0.00 H HETATM 146 H60 UNL 1 -4.287 3.130 -1.743 1.00 0.00 H HETATM 147 H61 UNL 1 -3.363 3.856 0.499 1.00 0.00 H HETATM 148 H62 UNL 1 -5.081 4.054 1.078 1.00 0.00 H HETATM 149 H63 UNL 1 -4.503 6.099 0.397 1.00 0.00 H HETATM 150 H64 UNL 1 -6.627 3.409 -2.092 1.00 0.00 H HETATM 151 H65 UNL 1 -6.871 5.319 -1.132 1.00 0.00 H HETATM 152 H66 UNL 1 -8.172 2.530 -0.478 1.00 0.00 H HETATM 153 H67 UNL 1 -7.510 2.791 1.516 1.00 0.00 H HETATM 154 H68 UNL 1 -7.375 0.277 -0.608 1.00 0.00 H HETATM 155 H69 UNL 1 -6.546 0.657 -2.976 1.00 0.00 H HETATM 156 H70 UNL 1 -2.563 1.257 1.454 1.00 0.00 H HETATM 157 H71 UNL 1 -1.307 2.458 1.160 1.00 0.00 H HETATM 158 H72 UNL 1 -2.049 1.454 -0.225 1.00 0.00 H HETATM 159 H73 UNL 1 -0.160 -0.718 2.942 1.00 0.00 H HETATM 160 H74 UNL 1 1.333 -0.113 1.270 1.00 0.00 H HETATM 161 H75 UNL 1 0.842 2.098 2.224 1.00 0.00 H HETATM 162 H76 UNL 1 0.911 2.825 0.538 1.00 0.00 H HETATM 163 H77 UNL 1 3.156 2.665 1.860 1.00 0.00 H HETATM 164 H78 UNL 1 2.825 0.842 1.819 1.00 0.00 H HETATM 165 H79 UNL 1 3.153 3.946 0.054 1.00 0.00 H HETATM 166 H80 UNL 1 2.022 3.254 -1.106 1.00 0.00 H HETATM 167 H81 UNL 1 3.695 3.338 -1.620 1.00 0.00 H HETATM 168 H82 UNL 1 4.768 1.256 1.985 1.00 0.00 H HETATM 169 H83 UNL 1 6.038 0.316 1.300 1.00 0.00 H HETATM 170 H84 UNL 1 4.318 -0.348 1.140 1.00 0.00 H HETATM 171 H85 UNL 1 5.765 2.797 1.245 1.00 0.00 H HETATM 172 H86 UNL 1 5.093 3.478 -0.199 1.00 0.00 H HETATM 173 H87 UNL 1 7.050 3.568 -1.098 1.00 0.00 H HETATM 174 H88 UNL 1 9.866 3.414 2.271 1.00 0.00 H HETATM 175 H89 UNL 1 9.221 5.057 2.514 1.00 0.00 H HETATM 176 H90 UNL 1 10.571 4.713 1.304 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 3 90 CONECT 3 4 5 CONECT 4 91 92 93 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 16 94 CONECT 9 10 11 95 CONECT 10 96 CONECT 11 12 14 82 CONECT 12 13 97 98 CONECT 13 99 CONECT 14 15 19 100 CONECT 15 16 101 102 CONECT 16 17 18 CONECT 17 103 104 105 CONECT 18 106 107 108 CONECT 19 20 20 79 CONECT 20 21 109 CONECT 21 22 110 111 CONECT 22 23 77 112 CONECT 23 24 25 74 CONECT 24 113 114 115 CONECT 25 26 116 117 CONECT 26 27 118 119 CONECT 27 28 70 120 CONECT 28 29 CONECT 29 30 57 121 CONECT 30 31 CONECT 31 32 35 122 CONECT 32 33 33 34 CONECT 34 123 CONECT 35 36 37 124 CONECT 36 125 CONECT 37 38 57 126 CONECT 38 39 CONECT 39 40 46 127 CONECT 40 41 CONECT 41 42 128 129 CONECT 42 43 44 130 CONECT 43 131 CONECT 44 45 46 132 CONECT 45 133 CONECT 46 47 134 CONECT 47 48 CONECT 48 49 55 135 CONECT 49 50 CONECT 50 51 136 137 CONECT 51 52 53 138 CONECT 52 139 CONECT 53 54 55 140 CONECT 54 141 CONECT 55 56 142 CONECT 56 143 CONECT 57 58 144 CONECT 58 59 CONECT 59 60 68 145 CONECT 60 61 CONECT 61 62 64 146 CONECT 62 63 147 148 CONECT 63 149 CONECT 64 65 66 150 CONECT 65 151 CONECT 66 67 68 152 CONECT 67 153 CONECT 68 69 154 CONECT 69 155 CONECT 70 71 72 74 CONECT 71 156 157 158 CONECT 72 73 73 159 CONECT 74 75 160 CONECT 75 76 161 162 CONECT 76 77 163 164 CONECT 77 78 79 CONECT 78 165 166 167 CONECT 79 80 81 CONECT 80 168 169 170 CONECT 81 82 171 172 CONECT 82 83 173 CONECT 83 84 CONECT 84 85 86 86 CONECT 85 174 175 176 END SMILES for HMDB0302083 (Theasaponin E8)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](OC(=O)C)C[C@@]54C)[C@]3(C)C=O)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 HMDB0302083 (Theasaponin E8)InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,55-,56-,57+,58+,59-/m0/s1 3D Structure for HMDB0302083 (Theasaponin E8) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C59H90O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1231.3297 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1230.566947674 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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](OC(=O)C)C[C@@]54C)[C@]3(C)C=O)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/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)21-78-52)84-50-39(70)35(66)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+/t27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,46-,47-,50-,51-,52-,53?,55-,56-,57+,58+,59-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SPWIJRUMNWQXEH-YBPNLAGASA-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 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 | FDB001838 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696275 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
