Showing metabocard for Theasaponin G1 (HMDB0302088)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 06:27:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 06:27:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302088 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin G1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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 HMDB0302088 (Theasaponin G1)
Mrv0541 02241212272D
85 93 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 0 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
-0.1246 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
-5.7691 -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
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
-5.6952 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1118 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1013 -1.4982 0.0000 C 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
-3.7315 -2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -1.2847 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 43 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 31 1 1 0 0 0
5 32 1 6 0 0 0
4 33 1 1 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
6 36 1 6 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
38 43 1 0 0 0 0
37 54 1 6 0 0 0
42 66 1 1 0 0 0
41 44 1 6 0 0 0
40 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
52 55 1 6 0 0 0
51 56 1 1 0 0 0
50 57 1 1 0 0 0
49 58 1 1 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 68 1 1 0 0 0
63 64 1 0 0 0 0
63 67 1 1 0 0 0
64 65 1 0 0 0 0
64 78 1 0 0 0 0
65 66 1 1 0 0 0
69 70 1 0 0 0 0
69 74 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 77 1 1 0 0 0
72 73 1 0 0 0 0
72 76 1 6 0 0 0
73 74 1 0 0 0 0
73 75 1 1 0 0 0
70 78 1 6 0 0 0
32 83 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
82 85 2 0 0 0 0
M END
3D MOL for HMDB0302088 (Theasaponin G1)HMDB0302088
RDKit 3D
Theasaponin G1
170178 0 0 0 0 0 0 0 0999 V2000
9.8089 4.8231 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9128 4.2894 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7502 3.2997 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9153 2.8274 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 2.6384 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4897 3.0478 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 1.6318 1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3772 0.7734 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8092 -0.3532 1.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0660 -1.1630 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5621 -1.8292 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8428 -2.1296 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3686 -1.4230 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5985 -1.2199 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4163 -2.2928 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8468 -0.0514 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0520 0.0865 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6682 -0.4399 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 -0.0534 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.5111 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.0983 -0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3642 -0.8810 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0014 0.5688 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -1.4091 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -2.6169 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 -2.3614 -0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8321 -1.2777 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -1.5156 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -1.3527 -2.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -0.0385 -3.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3751 0.2912 -4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 1.4529 -4.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 -0.6642 -5.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 0.9688 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1750 2.2449 -2.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 0.6979 -1.1745 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2074 1.6275 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 2.6641 -0.2382 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2926 3.8413 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 3.6460 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 3.0663 2.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4849 1.7461 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 3.2107 2.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8081 2.4661 3.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0318 2.6766 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0777 3.5350 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2923 2.9094 0.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7861 3.0491 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9545 2.3232 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0887 2.9540 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1686 2.0980 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6760 3.2078 1.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4991 4.2601 1.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2686 3.6897 1.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8272 3.6347 2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -0.7196 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4201 -1.3264 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0019 -1.8572 0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9586 -3.2534 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -3.8387 -0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8689 -4.1004 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5831 -4.7045 -3.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9212 -3.0254 -1.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7034 -2.2203 -2.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4133 -2.1898 -0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4673 -1.3970 -0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3509 -1.3007 0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4648 -1.2547 1.8189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6177 -2.0248 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4248 -0.9835 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -3.2645 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -4.3491 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -1.7471 0.9197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3775 -1.2889 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -1.4071 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 -0.7819 1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7069 0.7153 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -1.3314 0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9350 -2.7152 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6216 -1.2180 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0946 -1.2690 2.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5311 -2.5846 2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0007 5.2282 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4196 4.0658 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1622 5.6640 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9029 4.7443 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8838 3.1262 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8509 1.7070 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8891 3.1917 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 0.2563 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 1.3683 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.4580 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3741 -2.3010 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1489 -2.9552 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8358 -2.6010 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2045 -0.3758 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1501 -2.1774 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2467 -0.9843 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 -2.8369 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 -1.7665 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 -3.1092 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7234 0.6582 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 0.2762 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 1.2105 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 0.6328 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 0.3320 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.2682 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -2.2276 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 1.1388 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 0.6679 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.0143 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -1.5840 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 -0.6063 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -2.9233 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -3.4474 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -3.2524 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -2.5875 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 0.0757 -3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -1.0663 -5.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.8315 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 2.3936 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 0.9305 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 2.6828 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 4.6642 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 3.0158 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 3.6189 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 1.2402 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 4.2651 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 2.9692 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4732 1.6781 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3139 1.8439 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2912 2.2847 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8772 1.2875 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4108 3.9241 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7438 2.1932 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 2.3513 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4278 5.0037 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2156 4.7442 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5384 4.0692 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 -0.8261 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -1.5956 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0743 -4.8289 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 -4.8431 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -3.2073 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 -5.3074 -3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7321 -3.7333 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7716 -2.7061 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 -2.8375 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1156 -1.1965 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3852 -0.2727 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4243 -1.3077 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -1.4480 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.2620 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.4931 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 -3.1975 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 -2.7548 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1351 -0.2591 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -1.9492 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -0.8489 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -2.4600 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 1.0257 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 1.3083 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 1.0000 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -3.3463 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 -3.3033 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -2.7457 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -2.1400 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -0.3823 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 -0.9760 3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3870 -3.0558 3.0597 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
9 8 1 1
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
24 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 2 0
31 33 1 0
30 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
36 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
60 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
26 69 1 0
69 70 1 0
69 71 1 1
71 72 2 0
69 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 1
76 78 1 0
78 79 1 6
78 80 1 0
80 81 1 0
81 82 1 0
17 9 1 0
78 18 1 0
81 9 1 0
76 21 1 0
73 22 1 0
56 28 1 0
67 58 1 0
45 38 1 0
54 47 1 0
1 83 1 0
1 84 1 0
1 85 1 0
2 86 1 0
4 87 1 0
4 88 1 0
4 89 1 0
8 90 1 0
8 91 1 0
10 92 1 6
11 93 1 0
12 94 1 0
12 95 1 0
14 96 1 0
14 97 1 0
14 98 1 0
15 99 1 0
15100 1 0
15101 1 0
16102 1 0
16103 1 0
17104 1 1
19105 1 0
20106 1 0
20107 1 0
21108 1 6
23109 1 0
23110 1 0
23111 1 0
24112 1 0
24113 1 0
25114 1 0
25115 1 0
26116 1 1
28117 1 0
30118 1 6
33119 1 0
34120 1 1
35121 1 0
36122 1 6
38123 1 6
40124 1 0
40125 1 0
41126 1 1
42127 1 0
43128 1 1
44129 1 0
45130 1 0
47131 1 1
49132 1 0
49133 1 0
50134 1 6
51135 1 0
52136 1 1
53137 1 0
54138 1 6
55139 1 0
56140 1 1
58141 1 1
60142 1 1
61143 1 0
61144 1 0
62145 1 0
63146 1 6
64147 1 0
65148 1 1
66149 1 0
67150 1 6
68151 1 0
70152 1 0
70153 1 0
70154 1 0
71155 1 0
73156 1 6
74157 1 0
74158 1 0
75159 1 0
75160 1 0
77161 1 0
77162 1 0
77163 1 0
79164 1 0
79165 1 0
79166 1 0
80167 1 0
80168 1 0
81169 1 1
82170 1 0
M END
3D SDF for HMDB0302088 (Theasaponin G1)
Mrv0541 02241212272D
85 93 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 0 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
-0.1246 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
-5.7691 -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
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
-5.6952 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1118 -2.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -2.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1013 -1.4982 0.0000 C 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
-3.7315 -2.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -1.2847 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 43 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 31 1 1 0 0 0
5 32 1 6 0 0 0
4 33 1 1 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
6 36 1 6 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
38 43 1 0 0 0 0
37 54 1 6 0 0 0
42 66 1 1 0 0 0
41 44 1 6 0 0 0
40 45 1 1 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
48 49 1 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
52 55 1 6 0 0 0
51 56 1 1 0 0 0
50 57 1 1 0 0 0
49 58 1 1 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 68 1 1 0 0 0
63 64 1 0 0 0 0
63 67 1 1 0 0 0
64 65 1 0 0 0 0
64 78 1 0 0 0 0
65 66 1 1 0 0 0
69 70 1 0 0 0 0
69 74 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 77 1 1 0 0 0
72 73 1 0 0 0 0
72 76 1 6 0 0 0
73 74 1 0 0 0 0
73 75 1 1 0 0 0
70 78 1 6 0 0 0
32 83 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
81 84 1 0 0 0 0
82 85 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302088
> <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[C@H](O)[C@]6(COC(=O)C(\C)=C/C)[C@H](O)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/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-48-39(68)35(64)27(60)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,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>
SSPSYFDRCRRFCU-JEBNDQQMSA-N
> <FORMULA>
C57H88O25
> <MOLECULAR_WEIGHT>
1173.2936
> <EXACT_MASS>
1172.561468366
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
121.50958853094144
> <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,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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>
0.88
> <JCHEM_LOGP>
-0.5956370356666657
> <ALOGPS_LOGS>
-3.02
> <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>
397.27000000000004
> <JCHEM_REFRACTIVITY>
278.93020000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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 HMDB0302088 (Theasaponin G1)HMDB0302088
RDKit 3D
Theasaponin G1
170178 0 0 0 0 0 0 0 0999 V2000
9.8089 4.8231 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9128 4.2894 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7502 3.2997 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9153 2.8274 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 2.6384 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4897 3.0478 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3001 1.6318 1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3772 0.7734 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8092 -0.3532 1.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0660 -1.1630 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5621 -1.8292 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8428 -2.1296 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3686 -1.4230 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5985 -1.2199 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4163 -2.2928 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8468 -0.0514 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0520 0.0865 0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6682 -0.4399 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 -0.0534 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.5111 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -1.0983 -0.1794 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3642 -0.8810 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0014 0.5688 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -1.4091 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -2.6169 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1639 -2.3614 -0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8321 -1.2777 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -1.5156 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -1.3527 -2.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -0.0385 -3.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3751 0.2912 -4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 1.4529 -4.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 -0.6642 -5.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 0.9688 -2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.0887 2.9540 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
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-9.2686 3.6897 1.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.0019 -1.8572 0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9586 -3.2534 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -3.8387 -0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5831 -4.7045 -3.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9212 -3.0254 -1.3101 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6177 -2.0248 0.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4248 -0.9835 1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -3.2645 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -4.3491 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5453 -0.7819 1.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7069 0.7153 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0946 -1.2690 2.3005 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.9029 4.7443 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8838 3.1262 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8509 1.7070 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8891 3.1917 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7625 0.2563 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4779 1.3683 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8768 -0.4580 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3741 -2.3010 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1501 -2.1774 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2467 -0.9843 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 -2.8369 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 -1.7665 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 -3.1092 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7234 0.6582 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 0.2762 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 1.2105 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 0.6328 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 0.3320 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.2682 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -2.2276 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 1.1388 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 0.6679 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 1.0143 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -1.5840 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 -0.6063 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -2.9233 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 -3.4474 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -3.2524 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -2.5875 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 0.0757 -3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 -1.0663 -5.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 0.8315 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 2.3936 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0945 0.9305 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8684 4.6642 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 3.0158 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 3.6189 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 1.2402 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7048 4.2651 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 2.9692 3.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4732 1.6781 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3139 1.8439 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2912 2.2847 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8772 1.2875 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4108 3.9241 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7438 2.1932 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 2.3513 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4278 5.0037 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2156 4.7442 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5384 4.0692 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 -0.8261 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3101 -1.5956 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0743 -4.8289 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 -4.8431 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -3.2073 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 -5.3074 -3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7321 -3.7333 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7716 -2.7061 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 -2.8375 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1156 -1.1965 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3852 -0.2727 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4243 -1.3077 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -1.4480 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.2620 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8549 -3.1975 2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1351 -0.2591 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -1.9492 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -0.8489 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -2.4600 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 1.0257 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 1.3083 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 1.0000 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -3.3463 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 -3.3033 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -2.7457 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -2.1400 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -0.3823 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4134 -0.9760 3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3870 -3.0558 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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81169 1 1
82170 1 0
M END
PDB for HMDB0302088 (Theasaponin G1)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 -0.233 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 -10.769 -0.539 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -12.347 3.630 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -11.014 4.400 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -8.346 4.400 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 2.323 10.560 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.323 9.020 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 3.657 8.250 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.991 9.020 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.990 10.560 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.657 11.330 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 0.989 8.250 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 6.324 11.330 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.324 8.250 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 7.658 9.020 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 6.324 6.710 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -0.897 13.216 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.384 13.615 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.473 12.526 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.075 11.038 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.587 10.640 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.498 11.729 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 0.989 11.330 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -1.189 9.152 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -4.164 9.949 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -4.961 12.924 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.783 15.102 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.270 15.501 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 6.324 12.870 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 7.658 13.640 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 7.658 15.180 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.324 15.950 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 4.990 15.180 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.990 13.640 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 3.657 12.870 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 6.324 17.490 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 8.991 15.950 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 1.347 17.284 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 2.887 17.284 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.657 18.618 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.887 19.951 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.347 19.951 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.577 18.617 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 0.577 21.285 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 3.657 21.285 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 5.197 18.618 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 3.657 15.950 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -10.631 -3.594 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.542 -4.683 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.054 -4.284 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.656 -2.797 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.745 -1.708 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.965 -5.373 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.168 -2.398 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 34 35 CONECT 3 2 4 CONECT 4 3 5 33 CONECT 5 4 6 8 32 CONECT 6 1 7 5 36 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 43 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 83 CONECT 33 4 CONECT 34 2 CONECT 35 2 CONECT 36 6 CONECT 37 38 42 54 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 37 41 66 CONECT 43 22 38 CONECT 44 41 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 49 53 CONECT 49 48 50 58 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 55 CONECT 53 48 52 54 CONECT 54 37 53 CONECT 55 52 CONECT 56 51 CONECT 57 50 CONECT 58 49 59 CONECT 59 58 CONECT 60 61 65 CONECT 61 60 62 CONECT 62 61 63 68 CONECT 63 62 64 67 CONECT 64 63 65 78 CONECT 65 60 64 66 CONECT 66 42 65 CONECT 67 63 CONECT 68 62 CONECT 69 70 74 CONECT 70 69 71 78 CONECT 71 70 72 77 CONECT 72 71 73 76 CONECT 73 72 74 75 CONECT 74 69 73 CONECT 75 73 CONECT 76 72 CONECT 77 71 CONECT 78 64 70 CONECT 79 80 CONECT 80 79 81 CONECT 81 80 82 84 CONECT 82 81 83 85 CONECT 83 32 82 CONECT 84 81 CONECT 85 82 MASTER 0 0 0 0 0 0 0 0 85 0 186 0 END 3D PDB for HMDB0302088 (Theasaponin G1)COMPND HMDB0302088 HETATM 1 C1 UNL 1 9.809 4.823 -1.011 1.00 0.00 C HETATM 2 C2 UNL 1 10.913 4.289 -0.199 1.00 0.00 C HETATM 3 C3 UNL 1 10.750 3.300 0.634 1.00 0.00 C HETATM 4 C4 UNL 1 11.915 2.827 1.410 1.00 0.00 C HETATM 5 C5 UNL 1 9.453 2.638 0.820 1.00 0.00 C HETATM 6 O1 UNL 1 8.490 3.048 0.142 1.00 0.00 O HETATM 7 O2 UNL 1 9.300 1.632 1.684 1.00 0.00 O HETATM 8 C6 UNL 1 8.377 0.773 2.148 1.00 0.00 C HETATM 9 C7 UNL 1 7.809 -0.353 1.324 1.00 0.00 C HETATM 10 C8 UNL 1 9.066 -1.163 0.937 1.00 0.00 C HETATM 11 O3 UNL 1 9.562 -1.829 2.057 1.00 0.00 O HETATM 12 C9 UNL 1 8.843 -2.130 -0.161 1.00 0.00 C HETATM 13 C10 UNL 1 8.369 -1.423 -1.390 1.00 0.00 C HETATM 14 C11 UNL 1 9.599 -1.220 -2.307 1.00 0.00 C HETATM 15 C12 UNL 1 7.416 -2.293 -2.145 1.00 0.00 C HETATM 16 C13 UNL 1 7.847 -0.051 -1.100 1.00 0.00 C HETATM 17 C14 UNL 1 7.052 0.086 0.174 1.00 0.00 C HETATM 18 C15 UNL 1 5.668 -0.440 0.012 1.00 0.00 C HETATM 19 C16 UNL 1 4.979 -0.053 -1.052 1.00 0.00 C HETATM 20 C17 UNL 1 3.590 -0.511 -1.324 1.00 0.00 C HETATM 21 C18 UNL 1 2.870 -1.098 -0.179 1.00 0.00 C HETATM 22 C19 UNL 1 1.364 -0.881 -0.172 1.00 0.00 C HETATM 23 C20 UNL 1 1.001 0.569 -0.056 1.00 0.00 C HETATM 24 C21 UNL 1 0.874 -1.409 -1.491 1.00 0.00 C HETATM 25 C22 UNL 1 -0.020 -2.617 -1.384 1.00 0.00 C HETATM 26 C23 UNL 1 -1.164 -2.361 -0.398 1.00 0.00 C HETATM 27 O4 UNL 1 -1.832 -1.278 -0.915 1.00 0.00 O HETATM 28 C24 UNL 1 -3.073 -1.516 -1.456 1.00 0.00 C HETATM 29 O5 UNL 1 -3.076 -1.353 -2.846 1.00 0.00 O HETATM 30 C25 UNL 1 -3.191 -0.038 -3.237 1.00 0.00 C HETATM 31 C26 UNL 1 -2.375 0.291 -4.420 1.00 0.00 C HETATM 32 O6 UNL 1 -2.379 1.453 -4.885 1.00 0.00 O HETATM 33 O7 UNL 1 -1.592 -0.664 -5.039 1.00 0.00 O HETATM 34 C27 UNL 1 -3.036 0.969 -2.129 1.00 0.00 C HETATM 35 O8 UNL 1 -3.175 2.245 -2.685 1.00 0.00 O HETATM 36 C28 UNL 1 -4.222 0.698 -1.174 1.00 0.00 C HETATM 37 O9 UNL 1 -4.207 1.627 -0.150 1.00 0.00 O HETATM 38 C29 UNL 1 -5.074 2.664 -0.238 1.00 0.00 C HETATM 39 O10 UNL 1 -4.293 3.841 -0.095 1.00 0.00 O HETATM 40 C30 UNL 1 -3.311 3.646 0.857 1.00 0.00 C HETATM 41 C31 UNL 1 -3.893 3.066 2.100 1.00 0.00 C HETATM 42 O11 UNL 1 -3.485 1.746 2.317 1.00 0.00 O HETATM 43 C32 UNL 1 -5.380 3.211 2.164 1.00 0.00 C HETATM 44 O12 UNL 1 -5.808 2.466 3.270 1.00 0.00 O HETATM 45 C33 UNL 1 -6.032 2.677 0.931 1.00 0.00 C HETATM 46 O13 UNL 1 -7.078 3.535 0.518 1.00 0.00 O HETATM 47 C34 UNL 1 -8.292 2.909 0.385 1.00 0.00 C HETATM 48 O14 UNL 1 -8.786 3.049 -0.938 1.00 0.00 O HETATM 49 C35 UNL 1 -9.954 2.323 -1.046 1.00 0.00 C HETATM 50 C36 UNL 1 -11.089 2.954 -0.257 1.00 0.00 C HETATM 51 O15 UNL 1 -12.169 2.098 -0.270 1.00 0.00 O HETATM 52 C37 UNL 1 -10.676 3.208 1.164 1.00 0.00 C HETATM 53 O16 UNL 1 -11.499 4.260 1.632 1.00 0.00 O HETATM 54 C38 UNL 1 -9.269 3.690 1.269 1.00 0.00 C HETATM 55 O17 UNL 1 -8.827 3.635 2.592 1.00 0.00 O HETATM 56 C39 UNL 1 -4.179 -0.720 -0.805 1.00 0.00 C HETATM 57 O18 UNL 1 -5.420 -1.326 -1.049 1.00 0.00 O HETATM 58 C40 UNL 1 -6.002 -1.857 0.088 1.00 0.00 C HETATM 59 O19 UNL 1 -5.959 -3.253 0.057 1.00 0.00 O HETATM 60 C41 UNL 1 -6.711 -3.839 -0.921 1.00 0.00 C HETATM 61 C42 UNL 1 -5.869 -4.100 -2.129 1.00 0.00 C HETATM 62 O20 UNL 1 -6.583 -4.705 -3.163 1.00 0.00 O HETATM 63 C43 UNL 1 -7.921 -3.025 -1.310 1.00 0.00 C HETATM 64 O21 UNL 1 -7.703 -2.220 -2.424 1.00 0.00 O HETATM 65 C44 UNL 1 -8.413 -2.190 -0.142 1.00 0.00 C HETATM 66 O22 UNL 1 -9.467 -1.397 -0.591 1.00 0.00 O HETATM 67 C45 UNL 1 -7.351 -1.301 0.424 1.00 0.00 C HETATM 68 O23 UNL 1 -7.465 -1.255 1.819 1.00 0.00 O HETATM 69 C46 UNL 1 -0.618 -2.025 0.962 1.00 0.00 C HETATM 70 C47 UNL 1 -1.425 -0.984 1.691 1.00 0.00 C HETATM 71 C48 UNL 1 -0.764 -3.264 1.787 1.00 0.00 C HETATM 72 O24 UNL 1 -0.778 -4.349 1.247 1.00 0.00 O HETATM 73 C49 UNL 1 0.859 -1.747 0.920 1.00 0.00 C HETATM 74 C50 UNL 1 1.378 -1.289 2.242 1.00 0.00 C HETATM 75 C51 UNL 1 2.897 -1.407 2.305 1.00 0.00 C HETATM 76 C52 UNL 1 3.545 -0.782 1.110 1.00 0.00 C HETATM 77 C53 UNL 1 3.707 0.715 1.304 1.00 0.00 C HETATM 78 C54 UNL 1 4.977 -1.331 0.968 1.00 0.00 C HETATM 79 C55 UNL 1 4.935 -2.715 0.428 1.00 0.00 C HETATM 80 C56 UNL 1 5.622 -1.218 2.314 1.00 0.00 C HETATM 81 C57 UNL 1 7.095 -1.269 2.300 1.00 0.00 C HETATM 82 O25 UNL 1 7.531 -2.585 2.205 1.00 0.00 O HETATM 83 H1 UNL 1 9.001 5.228 -0.366 1.00 0.00 H HETATM 84 H2 UNL 1 9.420 4.066 -1.702 1.00 0.00 H HETATM 85 H3 UNL 1 10.162 5.664 -1.672 1.00 0.00 H HETATM 86 H4 UNL 1 11.903 4.744 -0.304 1.00 0.00 H HETATM 87 H5 UNL 1 12.884 3.126 0.921 1.00 0.00 H HETATM 88 H6 UNL 1 11.851 1.707 1.411 1.00 0.00 H HETATM 89 H7 UNL 1 11.889 3.192 2.448 1.00 0.00 H HETATM 90 H8 UNL 1 8.762 0.256 3.092 1.00 0.00 H HETATM 91 H9 UNL 1 7.478 1.368 2.554 1.00 0.00 H HETATM 92 H10 UNL 1 9.877 -0.458 0.626 1.00 0.00 H HETATM 93 H11 UNL 1 10.374 -2.301 1.794 1.00 0.00 H HETATM 94 H12 UNL 1 8.149 -2.955 0.060 1.00 0.00 H HETATM 95 H13 UNL 1 9.836 -2.601 -0.377 1.00 0.00 H HETATM 96 H14 UNL 1 10.205 -0.376 -1.970 1.00 0.00 H HETATM 97 H15 UNL 1 10.150 -2.177 -2.381 1.00 0.00 H HETATM 98 H16 UNL 1 9.247 -0.984 -3.341 1.00 0.00 H HETATM 99 H17 UNL 1 8.008 -2.837 -2.941 1.00 0.00 H HETATM 100 H18 UNL 1 6.626 -1.766 -2.678 1.00 0.00 H HETATM 101 H19 UNL 1 7.077 -3.109 -1.473 1.00 0.00 H HETATM 102 H20 UNL 1 8.723 0.658 -1.069 1.00 0.00 H HETATM 103 H21 UNL 1 7.296 0.276 -2.013 1.00 0.00 H HETATM 104 H22 UNL 1 6.841 1.211 0.243 1.00 0.00 H HETATM 105 H23 UNL 1 5.385 0.633 -1.796 1.00 0.00 H HETATM 106 H24 UNL 1 3.061 0.332 -1.820 1.00 0.00 H HETATM 107 H25 UNL 1 3.703 -1.268 -2.156 1.00 0.00 H HETATM 108 H26 UNL 1 2.944 -2.228 -0.285 1.00 0.00 H HETATM 109 H27 UNL 1 1.482 1.139 -0.877 1.00 0.00 H HETATM 110 H28 UNL 1 -0.080 0.668 -0.283 1.00 0.00 H HETATM 111 H29 UNL 1 1.141 1.014 0.935 1.00 0.00 H HETATM 112 H30 UNL 1 1.693 -1.584 -2.198 1.00 0.00 H HETATM 113 H31 UNL 1 0.226 -0.606 -1.950 1.00 0.00 H HETATM 114 H32 UNL 1 -0.420 -2.923 -2.360 1.00 0.00 H HETATM 115 H33 UNL 1 0.601 -3.447 -1.009 1.00 0.00 H HETATM 116 H34 UNL 1 -1.790 -3.252 -0.454 1.00 0.00 H HETATM 117 H35 UNL 1 -3.305 -2.587 -1.308 1.00 0.00 H HETATM 118 H36 UNL 1 -4.265 0.076 -3.583 1.00 0.00 H HETATM 119 H37 UNL 1 -1.930 -1.066 -5.911 1.00 0.00 H HETATM 120 H38 UNL 1 -2.065 0.832 -1.653 1.00 0.00 H HETATM 121 H39 UNL 1 -4.052 2.394 -3.072 1.00 0.00 H HETATM 122 H40 UNL 1 -5.095 0.930 -1.824 1.00 0.00 H HETATM 123 H41 UNL 1 -5.697 2.683 -1.147 1.00 0.00 H HETATM 124 H42 UNL 1 -2.868 4.664 1.074 1.00 0.00 H HETATM 125 H43 UNL 1 -2.472 3.016 0.474 1.00 0.00 H HETATM 126 H44 UNL 1 -3.501 3.619 3.004 1.00 0.00 H HETATM 127 H45 UNL 1 -4.198 1.240 2.793 1.00 0.00 H HETATM 128 H46 UNL 1 -5.705 4.265 2.297 1.00 0.00 H HETATM 129 H47 UNL 1 -6.452 2.969 3.818 1.00 0.00 H HETATM 130 H48 UNL 1 -6.473 1.678 1.057 1.00 0.00 H HETATM 131 H49 UNL 1 -8.314 1.844 0.610 1.00 0.00 H HETATM 132 H50 UNL 1 -10.291 2.285 -2.110 1.00 0.00 H HETATM 133 H51 UNL 1 -9.877 1.288 -0.696 1.00 0.00 H HETATM 134 H52 UNL 1 -11.411 3.924 -0.727 1.00 0.00 H HETATM 135 H53 UNL 1 -12.744 2.193 -1.083 1.00 0.00 H HETATM 136 H54 UNL 1 -10.915 2.351 1.834 1.00 0.00 H HETATM 137 H55 UNL 1 -11.428 5.004 0.957 1.00 0.00 H HETATM 138 H56 UNL 1 -9.216 4.744 0.941 1.00 0.00 H HETATM 139 H57 UNL 1 -9.538 4.069 3.132 1.00 0.00 H HETATM 140 H58 UNL 1 -4.015 -0.826 0.293 1.00 0.00 H HETATM 141 H59 UNL 1 -5.310 -1.596 0.948 1.00 0.00 H HETATM 142 H60 UNL 1 -7.074 -4.829 -0.552 1.00 0.00 H HETATM 143 H61 UNL 1 -5.080 -4.843 -1.815 1.00 0.00 H HETATM 144 H62 UNL 1 -5.298 -3.207 -2.474 1.00 0.00 H HETATM 145 H63 UNL 1 -5.965 -5.307 -3.644 1.00 0.00 H HETATM 146 H64 UNL 1 -8.732 -3.733 -1.568 1.00 0.00 H HETATM 147 H65 UNL 1 -7.772 -2.706 -3.279 1.00 0.00 H HETATM 148 H66 UNL 1 -8.797 -2.837 0.679 1.00 0.00 H HETATM 149 H67 UNL 1 -10.116 -1.196 0.118 1.00 0.00 H HETATM 150 H68 UNL 1 -7.385 -0.273 0.004 1.00 0.00 H HETATM 151 H69 UNL 1 -8.424 -1.308 2.040 1.00 0.00 H HETATM 152 H70 UNL 1 -2.316 -1.448 2.214 1.00 0.00 H HETATM 153 H71 UNL 1 -1.851 -0.262 0.969 1.00 0.00 H HETATM 154 H72 UNL 1 -0.872 -0.493 2.511 1.00 0.00 H HETATM 155 H73 UNL 1 -0.855 -3.198 2.845 1.00 0.00 H HETATM 156 H74 UNL 1 1.358 -2.755 0.749 1.00 0.00 H HETATM 157 H75 UNL 1 1.135 -0.259 2.523 1.00 0.00 H HETATM 158 H76 UNL 1 0.952 -1.949 3.024 1.00 0.00 H HETATM 159 H77 UNL 1 3.214 -0.849 3.208 1.00 0.00 H HETATM 160 H78 UNL 1 3.129 -2.460 2.451 1.00 0.00 H HETATM 161 H79 UNL 1 3.154 1.026 2.208 1.00 0.00 H HETATM 162 H80 UNL 1 3.459 1.308 0.405 1.00 0.00 H HETATM 163 H81 UNL 1 4.776 1.000 1.522 1.00 0.00 H HETATM 164 H82 UNL 1 4.131 -3.346 0.914 1.00 0.00 H HETATM 165 H83 UNL 1 5.868 -3.303 0.669 1.00 0.00 H HETATM 166 H84 UNL 1 4.865 -2.746 -0.678 1.00 0.00 H HETATM 167 H85 UNL 1 5.279 -2.140 2.881 1.00 0.00 H HETATM 168 H86 UNL 1 5.271 -0.382 2.916 1.00 0.00 H HETATM 169 H87 UNL 1 7.413 -0.976 3.350 1.00 0.00 H HETATM 170 H88 UNL 1 7.387 -3.056 3.060 1.00 0.00 H CONECT 1 2 83 84 85 CONECT 2 3 3 86 CONECT 3 4 5 CONECT 4 87 88 89 CONECT 5 6 6 7 CONECT 7 8 CONECT 8 9 90 91 CONECT 9 10 17 81 CONECT 10 11 12 92 CONECT 11 93 CONECT 12 13 94 95 CONECT 13 14 15 16 CONECT 14 96 97 98 CONECT 15 99 100 101 CONECT 16 17 102 103 CONECT 17 18 104 CONECT 18 19 19 78 CONECT 19 20 105 CONECT 20 21 106 107 CONECT 21 22 76 108 CONECT 22 23 24 73 CONECT 23 109 110 111 CONECT 24 25 112 113 CONECT 25 26 114 115 CONECT 26 27 69 116 CONECT 27 28 CONECT 28 29 56 117 CONECT 29 30 CONECT 30 31 34 118 CONECT 31 32 32 33 CONECT 33 119 CONECT 34 35 36 120 CONECT 35 121 CONECT 36 37 56 122 CONECT 37 38 CONECT 38 39 45 123 CONECT 39 40 CONECT 40 41 124 125 CONECT 41 42 43 126 CONECT 42 127 CONECT 43 44 45 128 CONECT 44 129 CONECT 45 46 130 CONECT 46 47 CONECT 47 48 54 131 CONECT 48 49 CONECT 49 50 132 133 CONECT 50 51 52 134 CONECT 51 135 CONECT 52 53 54 136 CONECT 53 137 CONECT 54 55 138 CONECT 55 139 CONECT 56 57 140 CONECT 57 58 CONECT 58 59 67 141 CONECT 59 60 CONECT 60 61 63 142 CONECT 61 62 143 144 CONECT 62 145 CONECT 63 64 65 146 CONECT 64 147 CONECT 65 66 67 148 CONECT 66 149 CONECT 67 68 150 CONECT 68 151 CONECT 69 70 71 73 CONECT 70 152 153 154 CONECT 71 72 72 155 CONECT 73 74 156 CONECT 74 75 157 158 CONECT 75 76 159 160 CONECT 76 77 78 CONECT 77 161 162 163 CONECT 78 79 80 CONECT 79 164 165 166 CONECT 80 81 167 168 CONECT 81 82 169 CONECT 82 170 END SMILES for HMDB0302088 (Theasaponin G1)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[C@H](O)[C@]6(COC(=O)C(\C)=C/C)[C@H](O)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 HMDB0302088 (Theasaponin G1)InChI=1S/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-48-39(68)35(64)27(60)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,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 HMDB0302088 (Theasaponin G1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H88O25 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1173.2936 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1172.561468366 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-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[C@H](O)[C@]6(COC(=O)C(\C)=C/C)[C@H](O)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/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-48-39(68)35(64)27(60)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,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 | SSPSYFDRCRRFCU-JEBNDQQMSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB001843 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696278 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
