Showing metabocard for Soyasaponin A-c (HMDB0302653)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 19:26:27 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 19:26:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302653 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Soyasaponin A-c | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302653 (Soyasaponin A-c)
Mrv0541 02241223332D
99108 0 0 0 0 999 V2000
0.1795 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 4.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 4.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5716 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 -2.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -2.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2530 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5380 -3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8229 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2530 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -4.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6816 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3967 -0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4 10 1 0 0 0 0
4 12 1 0 0 0 0
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7 19 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 62 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
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19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
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36 43 1 0 0 0 0
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93 94 1 0 0 0 0
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95 96 1 0 0 0 0
95 97 2 0 0 0 0
98 99 1 0 0 0 0
M END
3D MOL for HMDB0302653 (Soyasaponin A-c)HMDB0302653
RDKit 3D
Soyasaponin A-c
203212 0 0 0 0 0 0 0 0999 V2000
9.2682 4.4670 3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2923 3.6135 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 3.5674 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2195 2.8944 3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2140 2.0617 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7133 0.8513 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9416 1.1493 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7620 0.0432 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6303 0.0263 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7658 -1.0357 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4039 -1.6877 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 -0.7655 -2.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2043 -2.5847 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 -2.7747 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 -1.5633 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.4409 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -1.6833 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -2.9454 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -3.9174 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -3.3835 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -4.4979 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -4.0588 1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.2400 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -1.0340 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 0.1397 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 0.3680 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 1.5380 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 1.9796 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 1.7295 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 2.3333 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 2.3473 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 1.8953 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 0.8436 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 0.1747 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1957 0.4374 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 -0.5036 -3.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4051 -0.1701 -4.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -0.1092 -5.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 -0.2967 -5.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 0.1804 -6.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1773 1.1299 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3709 2.4697 -2.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6312 0.3369 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2265 -0.4565 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4919 -0.2464 -1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0387 -1.4567 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3802 -2.2478 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3096 -1.6438 -4.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1152 -2.3480 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4088 -2.9139 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9092 -1.5035 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9287 -2.2138 1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5463 -0.7268 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8208 0.3824 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2777 0.3045 2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4412 0.1231 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3633 1.0904 3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7208 0.7846 3.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8838 2.4262 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6719 2.8865 4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4379 2.3598 4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2988 1.7628 5.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6358 1.6190 3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.4567 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -0.2547 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8043 1.1557 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.5079 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.6199 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 0.1758 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -0.5474 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7478 0.3950 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4744 -0.4642 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0819 0.4818 -0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0291 -0.1905 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2860 -1.5545 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4880 -2.0575 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7473 -3.5251 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4558 -1.3382 -3.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1752 0.3979 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4223 -0.0467 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3809 0.8270 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7184 0.3797 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1543 2.0718 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9650 0.0646 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1044 0.5088 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9318 -0.3343 2.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1129 0.1156 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6426 -1.5609 3.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1424 5.3621 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 4.7867 4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3155 3.9334 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9433 2.6264 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8140 1.7051 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1368 0.1907 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7174 -0.8574 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0895 -1.7808 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2567 -2.2763 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8219 -0.2084 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 -2.1316 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3102 -3.5712 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3893 -1.7732 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -1.9611 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 -2.7664 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -4.8286 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -4.1887 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -5.4423 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -4.5705 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -4.7283 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -3.3396 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 -4.7217 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -2.1600 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -2.5931 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -1.3074 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 -0.3661 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 2.3913 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 1.2086 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0939 1.6626 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 3.1465 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 3.0060 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5612 2.2974 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 1.5594 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 2.7989 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.3362 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 1.3544 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3878 1.1210 -7.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 1.0936 -5.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7662 3.0745 -4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1682 0.8221 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2244 2.4042 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9307 -0.7507 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8680 -1.3415 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1057 -1.2956 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4252 -2.7642 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0718 -3.1443 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5718 -2.1023 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4188 -3.2030 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9995 -2.4214 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7484 -0.7404 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5176 -3.1182 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8769 -1.3919 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6683 -0.5846 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4520 1.1522 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6836 0.8617 4.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4975 1.4469 3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0503 -0.2506 3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9838 3.1835 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5176 3.2357 4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0647 3.4147 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7103 2.3722 5.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 1.4970 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0955 3.2947 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -0.4341 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -1.8706 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -1.6208 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -0.9608 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -2.2042 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3474 -2.2989 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 -0.2306 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -1.2145 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 0.3386 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4709 0.4013 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 -0.6823 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 2.8250 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 3.5247 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 2.2642 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 3.3471 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 2.5408 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 2.7665 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.1063 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 1.4281 2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -0.4691 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 1.0660 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 0.7251 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 1.2881 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 -0.1223 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7452 0.0734 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 1.1947 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0339 0.3208 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7820 -4.0071 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0787 -3.7502 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5525 -3.8539 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1145 1.5002 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9498 -0.5785 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4325 1.1952 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6746 0.2576 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8661 -1.0111 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3581 1.1643 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8735 0.0766 4.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0102 -0.5235 3.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
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25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
37 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
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
33 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
68 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
15 83 1 0
83 84 1 0
8 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
85 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
92 94 2 0
90 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
97 99 2 0
95 6 1 0
83 10 1 0
81 17 1 0
81 24 1 0
77 25 1 0
75 28 1 0
72 29 1 0
45 35 1 0
56 47 1 0
66 58 1 0
1100 1 0
1101 1 0
1102 1 0
5103 1 0
5104 1 0
6105 1 0
8106 1 0
10107 1 0
11108 1 0
12109 1 0
13110 1 0
13111 1 0
15112 1 0
17113 1 0
18114 1 0
19115 1 0
21116 1 0
21117 1 0
21118 1 0
22119 1 0
22120 1 0
22121 1 0
23122 1 0
23123 1 0
24124 1 0
26125 1 0
27126 1 0
27127 1 0
28128 1 0
30129 1 0
30130 1 0
30131 1 0
31132 1 0
31133 1 0
32134 1 0
32135 1 0
33136 1 0
35137 1 0
37138 1 0
40139 1 0
41140 1 0
42141 1 0
43142 1 0
44143 1 0
45144 1 0
47145 1 0
49146 1 0
50147 1 0
50148 1 0
51149 1 0
52150 1 0
53151 1 0
54152 1 0
55153 1 0
56154 1 0
58155 1 0
60156 1 0
61157 1 0
61158 1 0
61159 1 0
62160 1 0
63161 1 0
64162 1 0
65163 1 0
66164 1 0
67165 1 0
69166 1 0
69167 1 0
69168 1 0
70169 1 0
70170 1 0
71171 1 0
72172 1 0
73173 1 0
73174 1 0
74175 1 0
74176 1 0
76177 1 0
76178 1 0
76179 1 0
78180 1 0
78181 1 0
78182 1 0
79183 1 0
79184 1 0
80185 1 0
80186 1 0
82187 1 0
82188 1 0
82189 1 0
83190 1 0
84191 1 0
85192 1 0
88193 1 0
88194 1 0
88195 1 0
90196 1 0
93197 1 0
93198 1 0
93199 1 0
95200 1 0
98201 1 0
98202 1 0
98203 1 0
M END
3D SDF for HMDB0302653 (Soyasaponin A-c)
Mrv0541 02241223332D
99108 0 0 0 0 999 V2000
0.1795 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 4.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 4.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 4.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7518 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 2.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5716 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 -1.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9216 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 -2.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -2.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 3.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6816 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -4.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -4.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -2.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 0.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 0.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6816 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3967 -0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 62 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 43 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
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42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
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46 93 1 0 0 0 0
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47 50 1 0 0 0 0
48 49 1 0 0 0 0
48 51 1 0 0 0 0
49 52 1 0 0 0 0
50 59 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
62 63 1 0 0 0 0
62 67 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 68 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
66 72 1 0 0 0 0
67 73 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 98 1 0 0 0 0
77 78 1 0 0 0 0
77 80 1 0 0 0 0
78 79 1 0 0 0 0
78 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 88 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
85 89 1 0 0 0 0
86 87 1 0 0 0 0
86 90 1 0 0 0 0
87 88 1 0 0 0 0
87 91 1 0 0 0 0
88 92 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 2 0 0 0 0
98 99 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302653
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(OC6OCC(O)C(OC7OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85)
> <INCHI_KEY>
ZWQKNJJAVDRYFR-UHFFFAOYSA-N
> <FORMULA>
C67H104O32
> <MOLECULAR_WEIGHT>
1421.5235
> <EXACT_MASS>
1420.651071232
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
147.97799713134842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
-1.1195946766666676
> <ALOGPS_LOGS>
-3.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.905478946441194
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772179367
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604
> <JCHEM_POLAR_SURFACE_AREA>
477.5600000000002
> <JCHEM_REFRACTIVITY>
327.4386999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302653 (Soyasaponin A-c)HMDB0302653
RDKit 3D
Soyasaponin A-c
203212 0 0 0 0 0 0 0 0999 V2000
9.2682 4.4670 3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2923 3.6135 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2858 3.5674 1.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2195 2.8944 3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2140 2.0617 2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7133 0.8513 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9416 1.1493 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7620 0.0432 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6303 0.0263 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7658 -1.0357 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4039 -1.6877 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0290 -0.7655 -2.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2043 -2.5847 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1491 -2.7747 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 -1.5633 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -1.4409 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -1.6833 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -2.9454 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -3.9174 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3362 -3.3835 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -4.4979 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 -4.0588 1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.2400 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -1.0340 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 0.1397 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 0.3680 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 1.5380 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 1.9796 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 1.7295 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 2.3333 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 2.3473 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 1.8953 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 0.8436 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 0.1747 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1957 0.4374 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 -0.5036 -3.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4051 -0.1701 -4.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 -0.1092 -5.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 -0.2967 -5.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0315 0.1804 -6.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1773 1.1299 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3809 2.2570 -4.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1796 1.2094 -3.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3709 2.4697 -2.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6312 0.3369 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3924 0.6031 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2265 -0.4565 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4919 -0.2464 -1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0387 -1.4567 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3802 -2.2478 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3096 -1.6438 -4.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4088 -2.9139 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9092 -1.5035 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9287 -2.2138 1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8208 0.3824 1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2777 0.3045 2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4412 0.1231 3.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3633 1.0904 3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7208 0.7846 3.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8838 2.4262 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6719 2.8865 4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4379 2.3598 4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2988 1.7628 5.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6358 1.6190 3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5861 2.4567 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -0.2547 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 -1.0309 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 -1.3229 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 -1.8451 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 0.2343 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -0.1239 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 0.2154 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 1.4445 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 2.5822 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 1.1557 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3900 2.5079 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 0.6199 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 0.1758 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1644 -0.5474 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7478 0.3950 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4744 -0.4642 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0819 0.4818 -0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0291 -0.1905 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2860 -1.5545 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4880 -2.0575 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7473 -3.5251 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4558 -1.3382 -3.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1752 0.3979 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4223 -0.0467 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3809 0.8270 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7184 0.3797 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1543 2.0718 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9650 0.0646 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1044 0.5088 2.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9318 -0.3343 2.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1129 0.1156 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6426 -1.5609 3.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1424 5.3621 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6561 4.7867 4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3155 3.9334 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9433 2.6264 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8140 1.7051 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1368 0.1907 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7174 -0.8574 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0895 -1.7808 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2567 -2.2763 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8219 -0.2084 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 -2.1316 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3102 -3.5712 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3893 -1.7732 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -1.9611 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 -2.7664 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -4.8286 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -4.1887 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -5.4423 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -4.5705 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -4.7283 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -3.3396 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 -4.7217 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -2.1600 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -2.5931 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -1.3074 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 -0.3661 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 2.3913 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2999 1.2086 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 3.1074 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 1.6626 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 3.1465 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 3.0060 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 3.4698 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5612 2.2974 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 1.5594 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 2.7989 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 1.3362 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 1.3544 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1750 -0.9693 -4.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3878 1.1210 -7.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7794 1.0936 -5.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7662 3.0745 -4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1682 0.8221 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2244 2.4042 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9307 -0.7507 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8680 -1.3415 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1057 -1.2956 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4252 -2.7642 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0718 -3.1443 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5718 -2.1023 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4188 -3.2030 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9995 -2.4214 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8769 -1.3919 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6683 -0.5846 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4520 1.1522 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6836 0.8617 4.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4975 1.4469 3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0503 -0.2506 3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9838 3.1835 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5176 3.2357 4.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0647 3.4147 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7103 2.3722 5.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5708 1.4970 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0955 3.2947 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2373 2.7665 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5967 1.0660 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
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98203 1 0
M END
PDB for HMDB0302653 (Soyasaponin A-c)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 0.335 1.725 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.999 0.955 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.332 1.725 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.667 0.955 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.676 -0.226 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.332 4.805 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.332 3.265 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.667 4.035 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.001 3.265 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.001 1.725 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.333 0.955 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.657 -0.226 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.174 0.041 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 3.002 7.885 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.002 6.345 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.670 5.575 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.335 6.345 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.999 5.575 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.999 4.035 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.335 3.265 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.670 2.495 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.670 4.035 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.002 3.265 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.336 4.035 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.336 5.575 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.669 4.805 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.325 9.833 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.336 8.655 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.346 9.833 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 7.003 8.655 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.669 7.885 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.669 6.345 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 7.003 5.575 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 1.423 2.177 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.749 5.575 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.519 4.245 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.054 4.245 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.821 5.575 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.054 6.902 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 9.519 6.902 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.361 5.575 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 11.821 2.911 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.749 2.911 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 11.054 1.578 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 9.519 1.578 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 8.749 0.244 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.519 -1.091 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.054 -1.091 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 11.821 0.244 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 8.749 -2.426 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 11.821 -2.426 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 13.361 0.244 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 14.134 -1.091 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 15.674 -1.091 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 13.361 -2.426 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 11.054 -3.758 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 11.821 -5.092 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 9.519 -3.758 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.209 -2.426 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 6.433 -3.758 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 6.433 -1.091 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.668 1.725 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.668 3.265 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -9.003 4.035 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.338 3.265 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.338 1.725 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.003 0.955 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.003 5.575 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.338 6.345 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -7.668 6.345 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -11.672 4.035 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -11.672 0.955 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -9.003 -0.585 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.338 -1.355 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -11.672 -0.585 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -13.004 -1.355 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -13.004 -2.895 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -11.672 -3.665 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -10.338 -2.895 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -14.339 -3.665 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -11.672 -5.205 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -9.003 -3.665 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -9.003 -5.205 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -10.338 -5.980 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -10.338 -7.523 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -9.003 -8.293 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.668 -7.523 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.668 -5.980 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.672 -8.293 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -9.003 -9.833 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -6.333 -8.293 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.333 -5.205 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 7.209 0.244 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 6.433 1.578 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 4.899 1.578 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 4.129 2.911 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 4.129 0.244 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 -14.339 -0.585 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -15.674 -1.355 0.000 0.00 0.00 O+0 CONECT 1 2 20 CONECT 2 1 3 CONECT 3 2 4 7 CONECT 4 3 5 10 12 CONECT 5 4 CONECT 6 7 CONECT 7 3 6 8 19 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 4 9 11 CONECT 11 10 62 CONECT 12 4 13 CONECT 13 12 CONECT 14 15 28 CONECT 15 14 16 25 CONECT 16 15 17 22 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 7 18 20 CONECT 20 1 19 22 34 CONECT 21 22 CONECT 22 16 20 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 15 24 26 32 CONECT 26 25 CONECT 27 28 CONECT 28 14 27 29 31 CONECT 29 28 CONECT 30 31 CONECT 31 28 30 32 CONECT 32 25 31 33 CONECT 33 32 35 CONECT 34 20 CONECT 35 33 36 40 CONECT 36 35 37 43 CONECT 37 36 38 42 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 35 39 CONECT 41 38 CONECT 42 37 44 CONECT 43 36 CONECT 44 42 45 49 CONECT 45 44 46 CONECT 46 45 47 93 CONECT 47 46 48 50 CONECT 48 47 49 51 CONECT 49 44 48 52 CONECT 50 47 59 CONECT 51 48 56 CONECT 52 49 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 50 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 11 63 67 CONECT 63 62 64 CONECT 64 63 65 68 CONECT 65 64 66 71 CONECT 66 65 67 72 CONECT 67 62 66 73 CONECT 68 64 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 65 CONECT 72 66 CONECT 73 67 74 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 77 98 CONECT 77 76 78 80 CONECT 78 77 79 81 CONECT 79 74 78 82 CONECT 80 77 CONECT 81 78 CONECT 82 79 83 CONECT 83 82 84 88 CONECT 84 83 85 CONECT 85 84 86 89 CONECT 86 85 87 90 CONECT 87 86 88 91 CONECT 88 83 87 92 CONECT 89 85 CONECT 90 86 CONECT 91 87 CONECT 92 88 CONECT 93 46 94 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 76 99 CONECT 99 98 MASTER 0 0 0 0 0 0 0 0 99 0 216 0 END 3D PDB for HMDB0302653 (Soyasaponin A-c)COMPND HMDB0302653 HETATM 1 C1 UNL 1 9.268 4.467 3.220 1.00 0.00 C HETATM 2 C2 UNL 1 10.292 3.613 2.507 1.00 0.00 C HETATM 3 O1 UNL 1 10.286 3.567 1.267 1.00 0.00 O HETATM 4 O2 UNL 1 11.219 2.894 3.228 1.00 0.00 O HETATM 5 C3 UNL 1 12.214 2.062 2.713 1.00 0.00 C HETATM 6 C4 UNL 1 11.713 0.851 1.963 1.00 0.00 C HETATM 7 O3 UNL 1 10.942 1.149 0.857 1.00 0.00 O HETATM 8 C5 UNL 1 10.762 0.043 0.065 1.00 0.00 C HETATM 9 O4 UNL 1 9.630 0.026 -0.675 1.00 0.00 O HETATM 10 C6 UNL 1 8.766 -1.036 -0.480 1.00 0.00 C HETATM 11 C7 UNL 1 8.404 -1.688 -1.813 1.00 0.00 C HETATM 12 O5 UNL 1 8.029 -0.765 -2.766 1.00 0.00 O HETATM 13 C8 UNL 1 7.204 -2.585 -1.565 1.00 0.00 C HETATM 14 O6 UNL 1 7.149 -2.775 -0.160 1.00 0.00 O HETATM 15 C9 UNL 1 6.509 -1.563 0.282 1.00 0.00 C HETATM 16 O7 UNL 1 5.297 -1.441 -0.278 1.00 0.00 O HETATM 17 C10 UNL 1 4.143 -1.683 0.466 1.00 0.00 C HETATM 18 C11 UNL 1 3.602 -2.945 -0.243 1.00 0.00 C HETATM 19 O8 UNL 1 4.618 -3.917 -0.138 1.00 0.00 O HETATM 20 C12 UNL 1 2.336 -3.384 0.350 1.00 0.00 C HETATM 21 C13 UNL 1 1.792 -4.498 -0.587 1.00 0.00 C HETATM 22 C14 UNL 1 2.448 -4.059 1.694 1.00 0.00 C HETATM 23 C15 UNL 1 1.336 -2.240 0.344 1.00 0.00 C HETATM 24 C16 UNL 1 1.856 -1.034 -0.299 1.00 0.00 C HETATM 25 C17 UNL 1 0.988 0.140 -0.390 1.00 0.00 C HETATM 26 C18 UNL 1 0.316 0.368 -1.493 1.00 0.00 C HETATM 27 C19 UNL 1 -0.562 1.538 -1.624 1.00 0.00 C HETATM 28 C20 UNL 1 -1.263 1.980 -0.350 1.00 0.00 C HETATM 29 C21 UNL 1 -2.728 1.730 -0.627 1.00 0.00 C HETATM 30 C22 UNL 1 -2.962 2.333 -1.991 1.00 0.00 C HETATM 31 C23 UNL 1 -3.727 2.347 0.276 1.00 0.00 C HETATM 32 C24 UNL 1 -5.135 1.895 -0.035 1.00 0.00 C HETATM 33 C25 UNL 1 -5.279 0.844 -1.066 1.00 0.00 C HETATM 34 O9 UNL 1 -6.506 0.175 -1.156 1.00 0.00 O HETATM 35 C26 UNL 1 -7.196 0.437 -2.302 1.00 0.00 C HETATM 36 O10 UNL 1 -6.810 -0.504 -3.342 1.00 0.00 O HETATM 37 C27 UNL 1 -7.405 -0.170 -4.524 1.00 0.00 C HETATM 38 C28 UNL 1 -6.480 -0.109 -5.658 1.00 0.00 C HETATM 39 O11 UNL 1 -5.272 -0.297 -5.567 1.00 0.00 O HETATM 40 O12 UNL 1 -7.031 0.180 -6.917 1.00 0.00 O HETATM 41 C29 UNL 1 -8.177 1.130 -4.519 1.00 0.00 C HETATM 42 O13 UNL 1 -7.381 2.257 -4.674 1.00 0.00 O HETATM 43 C30 UNL 1 -9.180 1.209 -3.427 1.00 0.00 C HETATM 44 O14 UNL 1 -9.371 2.470 -2.879 1.00 0.00 O HETATM 45 C31 UNL 1 -8.631 0.337 -2.243 1.00 0.00 C HETATM 46 O15 UNL 1 -9.392 0.603 -1.144 1.00 0.00 O HETATM 47 C32 UNL 1 -10.226 -0.456 -0.793 1.00 0.00 C HETATM 48 O16 UNL 1 -11.492 -0.246 -1.465 1.00 0.00 O HETATM 49 C33 UNL 1 -12.039 -1.457 -1.775 1.00 0.00 C HETATM 50 C34 UNL 1 -11.380 -2.248 -2.864 1.00 0.00 C HETATM 51 O17 UNL 1 -11.310 -1.644 -4.090 1.00 0.00 O HETATM 52 C35 UNL 1 -12.115 -2.348 -0.546 1.00 0.00 C HETATM 53 O18 UNL 1 -13.409 -2.914 -0.450 1.00 0.00 O HETATM 54 C36 UNL 1 -11.909 -1.504 0.674 1.00 0.00 C HETATM 55 O19 UNL 1 -11.929 -2.214 1.853 1.00 0.00 O HETATM 56 C37 UNL 1 -10.546 -0.727 0.596 1.00 0.00 C HETATM 57 O20 UNL 1 -10.821 0.382 1.406 1.00 0.00 O HETATM 58 C38 UNL 1 -10.278 0.304 2.677 1.00 0.00 C HETATM 59 O21 UNL 1 -11.441 0.123 3.514 1.00 0.00 O HETATM 60 C39 UNL 1 -12.363 1.090 3.123 1.00 0.00 C HETATM 61 C40 UNL 1 -13.721 0.785 3.694 1.00 0.00 C HETATM 62 C41 UNL 1 -11.884 2.426 3.631 1.00 0.00 C HETATM 63 O22 UNL 1 -12.672 2.887 4.688 1.00 0.00 O HETATM 64 C42 UNL 1 -10.438 2.360 4.067 1.00 0.00 C HETATM 65 O23 UNL 1 -10.299 1.763 5.314 1.00 0.00 O HETATM 66 C43 UNL 1 -9.636 1.619 3.016 1.00 0.00 C HETATM 67 O24 UNL 1 -9.586 2.457 1.882 1.00 0.00 O HETATM 68 C44 UNL 1 -4.263 -0.255 -0.964 1.00 0.00 C HETATM 69 C45 UNL 1 -4.094 -1.031 -2.240 1.00 0.00 C HETATM 70 C46 UNL 1 -4.735 -1.323 0.046 1.00 0.00 C HETATM 71 O25 UNL 1 -5.981 -1.845 -0.405 1.00 0.00 O HETATM 72 C47 UNL 1 -2.916 0.234 -0.535 1.00 0.00 C HETATM 73 C48 UNL 1 -2.685 -0.124 0.926 1.00 0.00 C HETATM 74 C49 UNL 1 -1.325 0.215 1.437 1.00 0.00 C HETATM 75 C50 UNL 1 -0.690 1.444 0.909 1.00 0.00 C HETATM 76 C51 UNL 1 -0.735 2.582 1.941 1.00 0.00 C HETATM 77 C52 UNL 1 0.804 1.156 0.696 1.00 0.00 C HETATM 78 C53 UNL 1 1.390 2.508 0.301 1.00 0.00 C HETATM 79 C54 UNL 1 1.512 0.620 1.890 1.00 0.00 C HETATM 80 C55 UNL 1 2.922 0.176 1.589 1.00 0.00 C HETATM 81 C56 UNL 1 3.164 -0.547 0.332 1.00 0.00 C HETATM 82 C57 UNL 1 3.748 0.395 -0.706 1.00 0.00 C HETATM 83 C58 UNL 1 7.474 -0.464 0.084 1.00 0.00 C HETATM 84 O26 UNL 1 7.082 0.482 -0.897 1.00 0.00 O HETATM 85 C59 UNL 1 12.029 -0.190 -0.740 1.00 0.00 C HETATM 86 O27 UNL 1 12.286 -1.555 -0.925 1.00 0.00 O HETATM 87 C60 UNL 1 12.488 -2.058 -2.200 1.00 0.00 C HETATM 88 C61 UNL 1 12.747 -3.525 -2.293 1.00 0.00 C HETATM 89 O28 UNL 1 12.456 -1.338 -3.232 1.00 0.00 O HETATM 90 C62 UNL 1 13.175 0.398 0.082 1.00 0.00 C HETATM 91 O29 UNL 1 14.422 -0.047 -0.391 1.00 0.00 O HETATM 92 C63 UNL 1 15.381 0.827 -0.883 1.00 0.00 C HETATM 93 C64 UNL 1 16.718 0.380 -1.391 1.00 0.00 C HETATM 94 O30 UNL 1 15.154 2.072 -0.923 1.00 0.00 O HETATM 95 C65 UNL 1 12.965 0.065 1.550 1.00 0.00 C HETATM 96 O31 UNL 1 14.104 0.509 2.256 1.00 0.00 O HETATM 97 C66 UNL 1 14.932 -0.334 2.989 1.00 0.00 C HETATM 98 C67 UNL 1 16.113 0.116 3.739 1.00 0.00 C HETATM 99 O32 UNL 1 14.643 -1.561 3.007 1.00 0.00 O HETATM 100 H1 UNL 1 9.142 5.362 2.544 1.00 0.00 H HETATM 101 H2 UNL 1 9.656 4.787 4.201 1.00 0.00 H HETATM 102 H3 UNL 1 8.315 3.933 3.274 1.00 0.00 H HETATM 103 H4 UNL 1 12.943 2.626 2.083 1.00 0.00 H HETATM 104 H5 UNL 1 12.814 1.705 3.590 1.00 0.00 H HETATM 105 H6 UNL 1 11.137 0.191 2.648 1.00 0.00 H HETATM 106 H7 UNL 1 10.717 -0.857 0.751 1.00 0.00 H HETATM 107 H8 UNL 1 9.090 -1.781 0.239 1.00 0.00 H HETATM 108 H9 UNL 1 9.257 -2.276 -2.223 1.00 0.00 H HETATM 109 H10 UNL 1 8.822 -0.208 -2.981 1.00 0.00 H HETATM 110 H11 UNL 1 6.271 -2.132 -1.939 1.00 0.00 H HETATM 111 H12 UNL 1 7.310 -3.571 -2.044 1.00 0.00 H HETATM 112 H13 UNL 1 6.389 -1.773 1.367 1.00 0.00 H HETATM 113 H14 UNL 1 4.283 -1.961 1.497 1.00 0.00 H HETATM 114 H15 UNL 1 3.496 -2.766 -1.327 1.00 0.00 H HETATM 115 H16 UNL 1 4.241 -4.829 -0.062 1.00 0.00 H HETATM 116 H17 UNL 1 1.858 -4.189 -1.635 1.00 0.00 H HETATM 117 H18 UNL 1 2.259 -5.442 -0.319 1.00 0.00 H HETATM 118 H19 UNL 1 0.706 -4.570 -0.351 1.00 0.00 H HETATM 119 H20 UNL 1 1.554 -4.728 1.832 1.00 0.00 H HETATM 120 H21 UNL 1 2.402 -3.340 2.525 1.00 0.00 H HETATM 121 H22 UNL 1 3.320 -4.722 1.730 1.00 0.00 H HETATM 122 H23 UNL 1 1.021 -2.160 1.405 1.00 0.00 H HETATM 123 H24 UNL 1 0.441 -2.593 -0.202 1.00 0.00 H HETATM 124 H25 UNL 1 2.150 -1.307 -1.352 1.00 0.00 H HETATM 125 H26 UNL 1 0.443 -0.366 -2.316 1.00 0.00 H HETATM 126 H27 UNL 1 -0.040 2.391 -2.142 1.00 0.00 H HETATM 127 H28 UNL 1 -1.300 1.209 -2.429 1.00 0.00 H HETATM 128 H29 UNL 1 -1.167 3.107 -0.351 1.00 0.00 H HETATM 129 H30 UNL 1 -3.094 1.663 -2.820 1.00 0.00 H HETATM 130 H31 UNL 1 -3.772 3.146 -1.958 1.00 0.00 H HETATM 131 H32 UNL 1 -2.084 3.006 -2.304 1.00 0.00 H HETATM 132 H33 UNL 1 -3.647 3.470 0.056 1.00 0.00 H HETATM 133 H34 UNL 1 -3.561 2.297 1.345 1.00 0.00 H HETATM 134 H35 UNL 1 -5.645 1.559 0.888 1.00 0.00 H HETATM 135 H36 UNL 1 -5.690 2.799 -0.362 1.00 0.00 H HETATM 136 H37 UNL 1 -5.214 1.336 -2.054 1.00 0.00 H HETATM 137 H38 UNL 1 -6.723 1.354 -2.741 1.00 0.00 H HETATM 138 H39 UNL 1 -8.175 -0.969 -4.794 1.00 0.00 H HETATM 139 H40 UNL 1 -7.388 1.121 -7.122 1.00 0.00 H HETATM 140 H41 UNL 1 -8.779 1.094 -5.485 1.00 0.00 H HETATM 141 H42 UNL 1 -7.766 3.075 -4.332 1.00 0.00 H HETATM 142 H43 UNL 1 -10.168 0.822 -3.715 1.00 0.00 H HETATM 143 H44 UNL 1 -10.224 2.404 -2.340 1.00 0.00 H HETATM 144 H45 UNL 1 -8.931 -0.751 -2.536 1.00 0.00 H HETATM 145 H46 UNL 1 -9.868 -1.341 -1.345 1.00 0.00 H HETATM 146 H47 UNL 1 -13.106 -1.296 -2.117 1.00 0.00 H HETATM 147 H48 UNL 1 -10.425 -2.764 -2.542 1.00 0.00 H HETATM 148 H49 UNL 1 -12.072 -3.144 -3.021 1.00 0.00 H HETATM 149 H50 UNL 1 -10.572 -2.102 -4.616 1.00 0.00 H HETATM 150 H51 UNL 1 -11.419 -3.203 -0.622 1.00 0.00 H HETATM 151 H52 UNL 1 -13.999 -2.421 -1.101 1.00 0.00 H HETATM 152 H53 UNL 1 -12.748 -0.740 0.662 1.00 0.00 H HETATM 153 H54 UNL 1 -11.518 -3.118 1.745 1.00 0.00 H HETATM 154 H55 UNL 1 -9.877 -1.392 1.178 1.00 0.00 H HETATM 155 H56 UNL 1 -9.668 -0.585 2.823 1.00 0.00 H HETATM 156 H57 UNL 1 -12.452 1.152 2.008 1.00 0.00 H HETATM 157 H58 UNL 1 -13.684 0.862 4.785 1.00 0.00 H HETATM 158 H59 UNL 1 -14.498 1.447 3.296 1.00 0.00 H HETATM 159 H60 UNL 1 -14.050 -0.251 3.444 1.00 0.00 H HETATM 160 H61 UNL 1 -11.984 3.184 2.808 1.00 0.00 H HETATM 161 H62 UNL 1 -13.518 3.236 4.259 1.00 0.00 H HETATM 162 H63 UNL 1 -10.065 3.415 4.057 1.00 0.00 H HETATM 163 H64 UNL 1 -10.710 2.372 5.997 1.00 0.00 H HETATM 164 H65 UNL 1 -8.571 1.497 3.317 1.00 0.00 H HETATM 165 H66 UNL 1 -10.096 3.295 2.004 1.00 0.00 H HETATM 166 H67 UNL 1 -4.040 -0.434 -3.161 1.00 0.00 H HETATM 167 H68 UNL 1 -4.857 -1.871 -2.295 1.00 0.00 H HETATM 168 H69 UNL 1 -3.128 -1.621 -2.231 1.00 0.00 H HETATM 169 H70 UNL 1 -4.874 -0.961 1.044 1.00 0.00 H HETATM 170 H71 UNL 1 -4.054 -2.204 -0.087 1.00 0.00 H HETATM 171 H72 UNL 1 -6.347 -2.299 0.382 1.00 0.00 H HETATM 172 H73 UNL 1 -2.091 -0.231 -1.100 1.00 0.00 H HETATM 173 H74 UNL 1 -2.824 -1.214 1.081 1.00 0.00 H HETATM 174 H75 UNL 1 -3.438 0.339 1.602 1.00 0.00 H HETATM 175 H76 UNL 1 -1.471 0.401 2.555 1.00 0.00 H HETATM 176 H77 UNL 1 -0.703 -0.682 1.409 1.00 0.00 H HETATM 177 H78 UNL 1 0.257 2.825 2.355 1.00 0.00 H HETATM 178 H79 UNL 1 -1.112 3.525 1.495 1.00 0.00 H HETATM 179 H80 UNL 1 -1.343 2.264 2.836 1.00 0.00 H HETATM 180 H81 UNL 1 0.682 3.347 0.423 1.00 0.00 H HETATM 181 H82 UNL 1 1.782 2.541 -0.715 1.00 0.00 H HETATM 182 H83 UNL 1 2.237 2.767 1.009 1.00 0.00 H HETATM 183 H84 UNL 1 0.895 -0.106 2.426 1.00 0.00 H HETATM 184 H85 UNL 1 1.669 1.428 2.685 1.00 0.00 H HETATM 185 H86 UNL 1 3.215 -0.469 2.470 1.00 0.00 H HETATM 186 H87 UNL 1 3.597 1.066 1.699 1.00 0.00 H HETATM 187 H88 UNL 1 2.974 0.725 -1.461 1.00 0.00 H HETATM 188 H89 UNL 1 4.203 1.288 -0.298 1.00 0.00 H HETATM 189 H90 UNL 1 4.496 -0.122 -1.349 1.00 0.00 H HETATM 190 H91 UNL 1 7.745 0.073 1.023 1.00 0.00 H HETATM 191 H92 UNL 1 6.601 1.195 -0.398 1.00 0.00 H HETATM 192 H93 UNL 1 12.034 0.321 -1.702 1.00 0.00 H HETATM 193 H94 UNL 1 11.782 -4.007 -2.020 1.00 0.00 H HETATM 194 H95 UNL 1 13.079 -3.750 -3.312 1.00 0.00 H HETATM 195 H96 UNL 1 13.552 -3.854 -1.615 1.00 0.00 H HETATM 196 H97 UNL 1 13.114 1.500 -0.008 1.00 0.00 H HETATM 197 H98 UNL 1 16.950 -0.578 -0.874 1.00 0.00 H HETATM 198 H99 UNL 1 17.432 1.195 -1.142 1.00 0.00 H HETATM 199 HA0 UNL 1 16.675 0.258 -2.484 1.00 0.00 H HETATM 200 HA1 UNL 1 12.866 -1.011 1.707 1.00 0.00 H HETATM 201 HA2 UNL 1 16.358 1.164 3.444 1.00 0.00 H HETATM 202 HA3 UNL 1 15.874 0.077 4.822 1.00 0.00 H HETATM 203 HA4 UNL 1 17.010 -0.524 3.530 1.00 0.00 H CONECT 1 2 100 101 102 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 103 104 CONECT 6 7 95 105 CONECT 7 8 CONECT 8 9 85 106 CONECT 9 10 CONECT 10 11 83 107 CONECT 11 12 13 108 CONECT 12 109 CONECT 13 14 110 111 CONECT 14 15 CONECT 15 16 83 112 CONECT 16 17 CONECT 17 18 81 113 CONECT 18 19 20 114 CONECT 19 115 CONECT 20 21 22 23 CONECT 21 116 117 118 CONECT 22 119 120 121 CONECT 23 24 122 123 CONECT 24 25 81 124 CONECT 25 26 26 77 CONECT 26 27 125 CONECT 27 28 126 127 CONECT 28 29 75 128 CONECT 29 30 31 72 CONECT 30 129 130 131 CONECT 31 32 132 133 CONECT 32 33 134 135 CONECT 33 34 68 136 CONECT 34 35 CONECT 35 36 45 137 CONECT 36 37 CONECT 37 38 41 138 CONECT 38 39 39 40 CONECT 40 139 CONECT 41 42 43 140 CONECT 42 141 CONECT 43 44 45 142 CONECT 44 143 CONECT 45 46 144 CONECT 46 47 CONECT 47 48 56 145 CONECT 48 49 CONECT 49 50 52 146 CONECT 50 51 147 148 CONECT 51 149 CONECT 52 53 54 150 CONECT 53 151 CONECT 54 55 56 152 CONECT 55 153 CONECT 56 57 154 CONECT 57 58 CONECT 58 59 66 155 CONECT 59 60 CONECT 60 61 62 156 CONECT 61 157 158 159 CONECT 62 63 64 160 CONECT 63 161 CONECT 64 65 66 162 CONECT 65 163 CONECT 66 67 164 CONECT 67 165 CONECT 68 69 70 72 CONECT 69 166 167 168 CONECT 70 71 169 170 CONECT 71 171 CONECT 72 73 172 CONECT 73 74 173 174 CONECT 74 75 175 176 CONECT 75 76 77 CONECT 76 177 178 179 CONECT 77 78 79 CONECT 78 180 181 182 CONECT 79 80 183 184 CONECT 80 81 185 186 CONECT 81 82 CONECT 82 187 188 189 CONECT 83 84 190 CONECT 84 191 CONECT 85 86 90 192 CONECT 86 87 CONECT 87 88 89 89 CONECT 88 193 194 195 CONECT 90 91 95 196 CONECT 91 92 CONECT 92 93 94 94 CONECT 93 197 198 199 CONECT 95 96 200 CONECT 96 97 CONECT 97 98 99 99 CONECT 98 201 202 203 END SMILES for HMDB0302653 (Soyasaponin A-c)CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(OC6OCC(O)C(OC7OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O INCHI for HMDB0302653 (Soyasaponin A-c)InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85) 3D Structure for HMDB0302653 (Soyasaponin A-c) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C67H104O32 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1421.5235 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1420.651071232 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(OC6OCC(O)C(OC7OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33(74)23-87-57)95-61-53(91-30(5)73)52(90-29(4)72)48(89-28(3)71)35(93-61)24-86-27(2)70/h13,26,32-55,57-61,68-69,74-83H,14-25H2,1-12H3,(H,84,85) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZWQKNJJAVDRYFR-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB005627 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 137796351 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
