Showing metabocard for beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate (HMDB0304604)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 11:03:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 11:03:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304604 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)
Mrv1652309272007252D
91100 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)HMDB0304604
RDKit 3D
beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1...
182191 0 0 0 0 0 0 0 0999 V2000
6.2870 2.3419 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6807 1.8714 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7388 0.6332 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0622 2.8516 3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0184 -1.9181 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8005 -2.4864 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -3.6448 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9370 -3.3854 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -2.7838 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2575 -2.7509 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -2.7859 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -2.6797 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -3.2986 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -2.1371 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 -2.8521 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -1.1729 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 -1.6923 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 1.9739 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 1.8664 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 0.5367 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 0.2364 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -1.1383 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 0.0285 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 0.5897 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 2.0549 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 1.1894 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 1.7855 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 2.1609 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 0.3909 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 0.5997 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4566 1.6183 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8919 3.9547 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4627 3.7408 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3517 5.5512 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5137 3.5917 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3132 5.2149 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8279 4.9530 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0329 3.5965 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1807 6.7356 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9922 5.3075 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1517 4.6214 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0096 6.3588 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4893 1.8503 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4079 0.9354 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2666 -0.8610 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8003 -0.0835 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1840 -1.5272 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8261 -2.9980 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0358 -4.6257 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9406 -4.0940 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7812 -5.6793 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -4.9231 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0923 -4.3874 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 -5.5944 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6116 -3.7307 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0081 -2.4538 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5645 -2.3974 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7375 -4.5221 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -0.5820 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 -1.5975 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.3573 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -2.1794 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -2.4980 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4478 -3.2724 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -0.9473 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -3.3645 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -2.8099 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 -2.2976 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 -3.5187 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 -1.3831 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -2.9955 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.1365 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 0.0663 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 2.0123 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 2.2682 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 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
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
12 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
6 32 1 0
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
48 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
44 77 1 0
77 78 1 0
77 79 1 0
77 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 1
36 85 1 0
85 86 1 0
86 2 1 0
85 6 1 0
30 10 1 0
83 34 1 0
24 15 1 0
83 39 1 0
80 40 1 0
64 46 1 0
75 66 1 0
58 51 1 0
1 87 1 0
1 88 1 0
1 89 1 0
3 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
10 97 1 1
12 98 1 1
13 99 1 0
13100 1 0
15101 1 6
17102 1 6
18103 1 0
18104 1 0
19105 1 0
20106 1 1
21107 1 0
22108 1 1
23109 1 0
24110 1 1
25111 1 0
26112 1 6
27113 1 0
28114 1 1
29115 1 0
30116 1 1
31117 1 0
32118 1 0
32119 1 0
33120 1 0
33121 1 0
35122 1 0
35123 1 0
35124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 6
41129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
44136 1 6
46137 1 6
48138 1 6
49139 1 0
49140 1 0
51141 1 1
53142 1 0
53143 1 0
54144 1 1
55145 1 0
56146 1 1
57147 1 0
58148 1 6
59149 1 0
60150 1 1
61151 1 0
62152 1 1
63153 1 0
64154 1 1
66155 1 1
68156 1 1
69157 1 0
69158 1 0
70159 1 0
71160 1 6
72161 1 0
73162 1 1
74163 1 0
75164 1 1
76165 1 0
78166 1 0
78167 1 0
78168 1 0
79169 1 0
79170 1 0
79171 1 0
80172 1 6
81173 1 0
81174 1 0
82175 1 0
82176 1 0
84177 1 0
84178 1 0
84179 1 0
85180 1 6
86181 1 0
86182 1 0
M END
3D SDF for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)
Mrv1652309272007252D
91100 0 0 0 0 999 V2000
-4.7320 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 -1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -1.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -1.4617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0176 -0.6366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3030 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 -0.6366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3031 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8742 0.6009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5886 1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 0.6011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1598 1.0136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2689 1.8388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4454 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 -0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2435 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 2.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 -2.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 1.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 -2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 1.8391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6979 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 0.6015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1267 1.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1269 1.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4124 2.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8413 0.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -0.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -1.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4125 -1.8733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4125 -2.6984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1269 -3.1107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8415 -2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -1.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -1.4608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -3.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -3.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 3.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6978 4.3142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9831 4.7269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2686 4.3142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2684 3.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9832 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 4.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 5.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 3.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 4.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 2.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 3.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 -3.5241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4466 -3.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 -4.7617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7321 -5.1742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0175 -4.7618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0175 -3.9366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3031 -5.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 -5.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1610 -5.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -4.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5898 -5.1742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5899 -5.9990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3043 -6.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0186 -5.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0188 -5.1741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3043 -4.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7331 -4.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4474 -5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7330 -6.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -6.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3043 -7.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 5 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 9 1 0 0 0 0
4 6 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 13 2 0 0 0 0
8 10 1 0 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
10 14 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
16 19 1 0 0 0 0
14 20 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
1 21 1 0 0 0 0
21 2 1 0 0 0 0
10 25 1 6 0 0 0
16 26 1 6 0 0 0
4 28 1 6 0 0 0
8 29 1 1 0 0 0
28 32 2 0 0 0 0
17 27 1 6 0 0 0
5 24 1 1 0 0 0
11 30 1 1 0 0 0
15 31 1 1 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 17 1 0 0 0 0
15 33 1 0 0 0 0
27 36 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
36 41 1 0 0 0 0
37 38 1 0 0 0 0
36 37 1 0 0 0 0
38 44 1 1 0 0 0
44 45 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
46 47 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
46 45 1 6 0 0 0
47 52 1 1 0 0 0
48 53 1 6 0 0 0
49 54 1 6 0 0 0
40 43 1 1 0 0 0
39 42 1 6 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
56 57 1 0 0 0 0
60 63 1 6 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
63 65 1 0 0 0 0
59 62 1 1 0 0 0
58 64 1 6 0 0 0
57 66 1 1 0 0 0
36 67 1 6 0 0 0
56 68 1 1 0 0 0
41 55 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
70 71 1 0 0 0 0
70 69 1 1 0 0 0
73 77 1 6 0 0 0
74 76 1 1 0 0 0
75 78 1 6 0 0 0
72 79 1 1 0 0 0
28 69 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
81 82 1 0 0 0 0
81 80 1 1 0 0 0
85 87 1 1 0 0 0
82 90 1 6 0 0 0
87 88 1 0 0 0 0
84 89 1 6 0 0 0
83 91 1 1 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
79 80 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304604
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/m1/s1
> <INCHI_KEY>
JPNLVTCHCCRENP-TVJXBIECSA-N
> <FORMULA>
C59H96O27
> <MOLECULAR_WEIGHT>
1237.39
> <EXACT_MASS>
1236.613897831
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
129.8134760412142
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.21
> <JCHEM_LOGP>
-2.126242300666667
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.082295721687252
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672567786217465
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494
> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001
> <JCHEM_REFRACTIVITY>
289.7464
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)HMDB0304604
RDKit 3D
beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1...
182191 0 0 0 0 0 0 0 0999 V2000
6.2870 2.3419 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 1.7736 -2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 2.7965 -3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2841 0.4932 -3.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4571 -0.6984 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 -0.7993 -1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2433 -0.4889 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 0.2953 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 -1.0875 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2599 -0.8110 1.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4386 -0.1494 0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5589 -0.6350 1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7055 0.2752 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9045 -0.0803 1.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9318 0.7813 1.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0039 0.0922 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8329 0.9850 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1353 0.2688 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9987 1.1384 -0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0592 2.2658 0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3232 3.3414 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7849 2.1712 2.4049 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8938 1.5466 2.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4944 1.4372 2.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5664 2.2784 3.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8669 -2.0183 0.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0276 -2.5446 1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 -2.8863 1.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3262 -3.5818 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 -2.1279 1.8662 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6435 -2.0142 3.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -2.1611 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -2.2879 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -1.3082 -1.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2725 -1.7492 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 0.0063 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 0.9877 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 0.8576 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -0.1339 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8219 -0.1506 0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0161 -0.2090 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 1.1772 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8524 1.3327 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 0.0949 0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4393 -0.0294 1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7660 0.3156 1.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0271 1.5465 1.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3229 1.8947 1.3674 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5632 3.3823 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2174 4.9488 1.0928 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3157 5.2485 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4860 4.6406 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7957 4.6840 0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5118 3.4467 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8961 5.7257 -0.6158 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.4623 5.4020 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6964 6.5398 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2760 1.1842 2.2973 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4764 0.9206 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5784 -0.0940 2.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7029 0.2625 3.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7561 -0.6888 1.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5692 -1.1116 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5264 -2.4429 0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1764 -2.7051 -1.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3555 -4.0707 -1.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5596 -4.5824 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 -4.3509 -2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8090 -4.3958 -1.4924 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1651 -5.6197 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6204 -3.3302 -0.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8077 -2.1934 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8958 -3.0408 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8062 -4.2478 1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -1.1168 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5816 -2.3256 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5637 -2.5323 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 -1.4527 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6615 -1.9710 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 0.2252 -1.7292 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9057 1.6478 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 3.0358 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 2.8608 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 1.5007 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 3.1688 -4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 3.6366 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 2.2876 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 0.3354 -4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2640 0.6514 -3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3206 -1.6148 -3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5138 -0.7594 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 -0.1403 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4435 -0.6530 2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9142 0.3042 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4684 1.3407 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6107 1.6075 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3521 1.2223 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6370 -0.0747 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9821 -0.5909 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2193 0.8374 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1421 2.5529 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3768 4.0541 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7634 3.2121 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6807 1.8714 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7388 0.6332 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0622 2.8516 3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0184 -1.9181 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8005 -2.4864 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 -3.6448 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9370 -3.3854 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -2.7838 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2575 -2.7509 3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6486 -2.7859 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -2.6797 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -3.2986 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -2.1371 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 -2.8521 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -1.1729 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 -1.6923 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 1.9739 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 1.8664 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 0.5367 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 0.2364 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -1.1383 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0791 0.0285 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 0.5897 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 2.0549 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1489 1.1894 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 1.7855 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 2.1609 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 0.3909 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9711 0.5997 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4566 1.6183 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8919 3.9547 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4627 3.7408 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3517 5.5512 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5137 3.5917 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3132 5.2149 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8279 4.9530 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0329 3.5965 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1807 6.7356 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9922 5.3075 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1517 4.6214 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0096 6.3588 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4893 1.8503 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4079 0.9354 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2666 -0.8610 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8003 -0.0835 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1840 -1.5272 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8261 -2.9980 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0358 -4.6257 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9406 -4.0940 -3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7812 -5.6793 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -4.9231 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0923 -4.3874 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 -5.5944 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6116 -3.7307 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0081 -2.4538 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5645 -2.3974 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7375 -4.5221 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -0.5820 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 -1.5975 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.3573 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -2.1794 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -2.4980 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9625 -2.8099 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4118 -1.3831 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -2.9955 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.1365 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 0.0663 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1785 2.0123 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 2.2682 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 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
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
12 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
6 32 1 0
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 1
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
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56 57 1 0
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58 59 1 0
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85 6 1 0
30 10 1 0
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1 88 1 0
1 89 1 0
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3 91 1 0
3 92 1 0
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5 95 1 0
5 96 1 0
10 97 1 1
12 98 1 1
13 99 1 0
13100 1 0
15101 1 6
17102 1 6
18103 1 0
18104 1 0
19105 1 0
20106 1 1
21107 1 0
22108 1 1
23109 1 0
24110 1 1
25111 1 0
26112 1 6
27113 1 0
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29115 1 0
30116 1 1
31117 1 0
32118 1 0
32119 1 0
33120 1 0
33121 1 0
35122 1 0
35123 1 0
35124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 6
41129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
44136 1 6
46137 1 6
48138 1 6
49139 1 0
49140 1 0
51141 1 1
53142 1 0
53143 1 0
54144 1 1
55145 1 0
56146 1 1
57147 1 0
58148 1 6
59149 1 0
60150 1 1
61151 1 0
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63153 1 0
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66155 1 1
68156 1 1
69157 1 0
69158 1 0
70159 1 0
71160 1 6
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73162 1 1
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75164 1 1
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78166 1 0
78167 1 0
78168 1 0
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82175 1 0
82176 1 0
84177 1 0
84178 1 0
84179 1 0
85180 1 6
86181 1 0
86182 1 0
M END
PDB for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)HEADER PROTEIN 27-SEP-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-SEP-20 0 HETATM 1 C UNK 0 -8.833 -0.418 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.167 -2.729 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.833 -3.498 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.500 -2.729 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.500 -1.188 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.166 -3.499 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.832 -2.728 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.832 -1.188 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.166 -0.418 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.498 -0.418 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.499 1.122 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.832 1.892 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.166 1.121 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.164 -1.188 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.831 1.122 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.165 1.892 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.502 3.432 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.831 4.202 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.165 3.432 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.831 -0.418 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.167 -1.188 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.566 0.299 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.655 -1.587 0.000 0.00 0.00 C+0 HETATM 24 H UNK 0 -7.500 0.351 0.000 0.00 0.00 H+0 HETATM 25 C UNK 0 -3.498 -1.958 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.165 0.352 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 1.836 4.202 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.500 -4.269 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.832 0.351 0.000 0.00 0.00 C+0 HETATM 30 H UNK 0 -3.499 2.662 0.000 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.831 2.662 0.000 0.00 0.00 H+0 HETATM 32 O UNK 0 -6.166 -5.039 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 0.503 1.892 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.901 0.405 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.990 2.291 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.169 3.433 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.169 1.893 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 4.503 1.123 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.837 1.893 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.837 3.433 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.503 4.203 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 7.170 1.123 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 7.171 4.203 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.503 -0.417 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 5.837 -1.187 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 5.837 -2.727 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.503 -3.497 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.503 -5.037 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.837 -5.807 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.171 -5.037 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 7.171 -3.497 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 3.170 -2.727 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 3.170 -5.807 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 5.837 -7.347 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 4.503 5.743 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.169 6.513 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.169 8.053 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.835 8.824 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.501 8.053 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.501 6.513 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 1.835 5.743 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.833 8.824 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.833 5.743 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 1.835 10.364 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -2.166 6.513 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 4.503 8.823 0.000 0.00 0.00 O+0 HETATM 67 H UNK 0 3.169 4.973 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 4.503 7.283 0.000 0.00 0.00 H+0 HETATM 69 O UNK 0 -8.833 -5.038 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -8.833 -6.578 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.167 -7.348 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.167 -8.889 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.833 -9.659 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.499 -8.889 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.499 -7.348 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.166 -9.659 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -8.833 -11.198 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -6.166 -6.578 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -11.501 -9.659 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.834 -8.889 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -14.168 -9.659 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -14.168 -11.198 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -15.501 -11.968 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -16.835 -11.198 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -16.835 -9.658 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -15.501 -8.888 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -18.168 -8.889 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -19.502 -9.659 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -18.168 -11.968 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -12.834 -11.968 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -15.501 -13.508 0.000 0.00 0.00 O+0 CONECT 1 5 21 CONECT 2 3 21 CONECT 3 2 4 CONECT 4 3 5 6 28 CONECT 5 1 4 9 24 CONECT 6 7 4 CONECT 7 6 8 CONECT 8 7 9 10 29 CONECT 9 8 5 13 CONECT 10 11 8 14 25 CONECT 11 10 12 16 30 CONECT 12 11 13 CONECT 13 12 9 CONECT 14 10 20 CONECT 15 16 20 31 33 CONECT 16 15 11 19 26 CONECT 17 18 27 33 CONECT 18 17 19 CONECT 19 18 16 CONECT 20 14 15 CONECT 21 22 23 1 2 CONECT 22 21 CONECT 23 21 CONECT 24 5 CONECT 25 10 CONECT 26 16 CONECT 27 17 36 CONECT 28 4 32 69 CONECT 29 8 CONECT 30 11 CONECT 31 15 CONECT 32 28 CONECT 33 34 35 17 15 CONECT 34 33 CONECT 35 33 CONECT 36 27 41 37 67 CONECT 37 38 36 CONECT 38 39 37 44 CONECT 39 38 40 42 CONECT 40 39 41 43 CONECT 41 40 36 55 CONECT 42 39 CONECT 43 40 CONECT 44 38 45 CONECT 45 44 46 CONECT 46 47 51 45 CONECT 47 48 46 52 CONECT 48 47 49 53 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 46 CONECT 52 47 CONECT 53 48 CONECT 54 49 CONECT 55 56 41 CONECT 56 55 57 61 68 CONECT 57 58 56 66 CONECT 58 57 59 64 CONECT 59 58 60 62 CONECT 60 59 63 61 CONECT 61 60 56 CONECT 62 59 CONECT 63 60 65 CONECT 64 58 CONECT 65 63 CONECT 66 57 CONECT 67 36 CONECT 68 56 CONECT 69 70 28 CONECT 70 75 71 69 CONECT 71 72 70 CONECT 72 73 71 79 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 74 70 78 CONECT 76 74 CONECT 77 73 CONECT 78 75 CONECT 79 72 80 CONECT 80 81 79 CONECT 81 82 80 86 CONECT 82 83 81 90 CONECT 83 82 84 91 CONECT 84 83 85 89 CONECT 85 84 87 86 CONECT 86 85 81 CONECT 87 85 88 CONECT 88 87 CONECT 89 84 CONECT 90 82 CONECT 91 83 MASTER 0 0 0 0 0 0 0 0 91 0 200 0 END 3D PDB for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)COMPND HMDB0304604 HETATM 1 C1 UNL 1 6.287 2.342 -2.056 1.00 0.00 C HETATM 2 C2 UNL 1 5.019 1.774 -2.690 1.00 0.00 C HETATM 3 C3 UNL 1 4.586 2.797 -3.731 1.00 0.00 C HETATM 4 C4 UNL 1 5.284 0.493 -3.431 1.00 0.00 C HETATM 5 C5 UNL 1 5.457 -0.698 -2.568 1.00 0.00 C HETATM 6 C6 UNL 1 4.471 -0.799 -1.414 1.00 0.00 C HETATM 7 C7 UNL 1 5.243 -0.489 -0.195 1.00 0.00 C HETATM 8 O1 UNL 1 4.881 0.295 0.718 1.00 0.00 O HETATM 9 O2 UNL 1 6.481 -1.087 0.010 1.00 0.00 O HETATM 10 C8 UNL 1 7.260 -0.811 1.187 1.00 0.00 C HETATM 11 O3 UNL 1 8.439 -0.149 0.830 1.00 0.00 O HETATM 12 C9 UNL 1 9.559 -0.635 1.503 1.00 0.00 C HETATM 13 C10 UNL 1 10.706 0.275 1.178 1.00 0.00 C HETATM 14 O4 UNL 1 11.905 -0.080 1.777 1.00 0.00 O HETATM 15 C11 UNL 1 12.932 0.781 1.461 1.00 0.00 C HETATM 16 O5 UNL 1 14.004 0.092 0.865 1.00 0.00 O HETATM 17 C12 UNL 1 14.833 0.985 0.186 1.00 0.00 C HETATM 18 C13 UNL 1 16.135 0.269 -0.101 1.00 0.00 C HETATM 19 O6 UNL 1 16.999 1.138 -0.784 1.00 0.00 O HETATM 20 C14 UNL 1 15.059 2.266 0.919 1.00 0.00 C HETATM 21 O7 UNL 1 14.323 3.341 0.380 1.00 0.00 O HETATM 22 C15 UNL 1 14.785 2.171 2.405 1.00 0.00 C HETATM 23 O8 UNL 1 15.894 1.547 2.974 1.00 0.00 O HETATM 24 C16 UNL 1 13.494 1.437 2.704 1.00 0.00 C HETATM 25 O9 UNL 1 12.566 2.278 3.318 1.00 0.00 O HETATM 26 C17 UNL 1 9.867 -2.018 0.961 1.00 0.00 C HETATM 27 O10 UNL 1 11.028 -2.545 1.476 1.00 0.00 O HETATM 28 C18 UNL 1 8.675 -2.886 1.259 1.00 0.00 C HETATM 29 O11 UNL 1 8.326 -3.582 0.128 1.00 0.00 O HETATM 30 C19 UNL 1 7.513 -2.128 1.866 1.00 0.00 C HETATM 31 O12 UNL 1 7.643 -2.014 3.252 1.00 0.00 O HETATM 32 C20 UNL 1 3.889 -2.161 -1.306 1.00 0.00 C HETATM 33 C21 UNL 1 2.622 -2.288 -0.533 1.00 0.00 C HETATM 34 C22 UNL 1 1.533 -1.308 -1.027 1.00 0.00 C HETATM 35 C23 UNL 1 1.273 -1.749 -2.457 1.00 0.00 C HETATM 36 C24 UNL 1 2.169 0.006 -0.939 1.00 0.00 C HETATM 37 C25 UNL 1 1.716 0.988 -0.217 1.00 0.00 C HETATM 38 C26 UNL 1 0.487 0.858 0.599 1.00 0.00 C HETATM 39 C27 UNL 1 -0.396 -0.134 -0.111 1.00 0.00 C HETATM 40 C28 UNL 1 -1.822 -0.151 0.350 1.00 0.00 C HETATM 41 C29 UNL 1 -2.016 -0.209 1.811 1.00 0.00 C HETATM 42 C30 UNL 1 -2.412 1.177 -0.152 1.00 0.00 C HETATM 43 C31 UNL 1 -3.852 1.333 0.109 1.00 0.00 C HETATM 44 C32 UNL 1 -4.704 0.095 0.015 1.00 0.00 C HETATM 45 O13 UNL 1 -5.439 -0.029 1.211 1.00 0.00 O HETATM 46 C33 UNL 1 -6.766 0.316 1.084 1.00 0.00 C HETATM 47 O14 UNL 1 -7.027 1.546 1.767 1.00 0.00 O HETATM 48 C34 UNL 1 -8.323 1.895 1.367 1.00 0.00 C HETATM 49 C35 UNL 1 -8.563 3.382 1.476 1.00 0.00 C HETATM 50 O15 UNL 1 -9.866 3.616 1.043 1.00 0.00 O HETATM 51 C36 UNL 1 -10.217 4.949 1.093 1.00 0.00 C HETATM 52 O16 UNL 1 -11.316 5.248 1.852 1.00 0.00 O HETATM 53 C37 UNL 1 -12.486 4.641 1.477 1.00 0.00 C HETATM 54 C38 UNL 1 -12.796 4.684 0.013 1.00 0.00 C HETATM 55 O17 UNL 1 -12.512 3.447 -0.581 1.00 0.00 O HETATM 56 C39 UNL 1 -11.896 5.726 -0.616 1.00 0.00 C HETATM 57 O18 UNL 1 -12.090 5.645 -2.011 1.00 0.00 O HETATM 58 C40 UNL 1 -10.462 5.402 -0.353 1.00 0.00 C HETATM 59 O19 UNL 1 -9.696 6.540 -0.635 1.00 0.00 O HETATM 60 C41 UNL 1 -9.276 1.184 2.297 1.00 0.00 C HETATM 61 O20 UNL 1 -10.476 0.921 1.662 1.00 0.00 O HETATM 62 C42 UNL 1 -8.578 -0.094 2.754 1.00 0.00 C HETATM 63 O21 UNL 1 -7.703 0.263 3.758 1.00 0.00 O HETATM 64 C43 UNL 1 -7.756 -0.689 1.621 1.00 0.00 C HETATM 65 O22 UNL 1 -8.569 -1.112 0.577 1.00 0.00 O HETATM 66 C44 UNL 1 -8.526 -2.443 0.286 1.00 0.00 C HETATM 67 O23 UNL 1 -8.176 -2.705 -1.040 1.00 0.00 O HETATM 68 C45 UNL 1 -8.356 -4.071 -1.249 1.00 0.00 C HETATM 69 C46 UNL 1 -7.560 -4.582 -2.426 1.00 0.00 C HETATM 70 O24 UNL 1 -6.219 -4.351 -2.189 1.00 0.00 O HETATM 71 C47 UNL 1 -9.809 -4.396 -1.492 1.00 0.00 C HETATM 72 O25 UNL 1 -10.165 -5.620 -0.884 1.00 0.00 O HETATM 73 C48 UNL 1 -10.620 -3.330 -0.786 1.00 0.00 C HETATM 74 O26 UNL 1 -10.808 -2.193 -1.535 1.00 0.00 O HETATM 75 C49 UNL 1 -9.896 -3.041 0.530 1.00 0.00 C HETATM 76 O27 UNL 1 -9.806 -4.248 1.231 1.00 0.00 O HETATM 77 C50 UNL 1 -4.036 -1.117 -0.461 1.00 0.00 C HETATM 78 C51 UNL 1 -4.510 -1.454 -1.898 1.00 0.00 C HETATM 79 C52 UNL 1 -4.582 -2.326 0.319 1.00 0.00 C HETATM 80 C53 UNL 1 -2.556 -1.185 -0.466 1.00 0.00 C HETATM 81 C54 UNL 1 -1.965 -2.529 -0.155 1.00 0.00 C HETATM 82 C55 UNL 1 -0.564 -2.532 -0.794 1.00 0.00 C HETATM 83 C56 UNL 1 0.306 -1.453 -0.174 1.00 0.00 C HETATM 84 C57 UNL 1 0.661 -1.971 1.212 1.00 0.00 C HETATM 85 C58 UNL 1 3.415 0.225 -1.729 1.00 0.00 C HETATM 86 C59 UNL 1 3.906 1.648 -1.674 1.00 0.00 C HETATM 87 H1 UNL 1 6.798 3.036 -2.759 1.00 0.00 H HETATM 88 H2 UNL 1 6.052 2.861 -1.104 1.00 0.00 H HETATM 89 H3 UNL 1 6.941 1.501 -1.826 1.00 0.00 H HETATM 90 H4 UNL 1 5.494 3.169 -4.206 1.00 0.00 H HETATM 91 H5 UNL 1 4.039 3.637 -3.236 1.00 0.00 H HETATM 92 H6 UNL 1 3.879 2.288 -4.420 1.00 0.00 H HETATM 93 H7 UNL 1 4.541 0.335 -4.244 1.00 0.00 H HETATM 94 H8 UNL 1 6.264 0.651 -3.972 1.00 0.00 H HETATM 95 H9 UNL 1 5.321 -1.615 -3.212 1.00 0.00 H HETATM 96 H10 UNL 1 6.514 -0.759 -2.221 1.00 0.00 H HETATM 97 H11 UNL 1 6.735 -0.140 1.877 1.00 0.00 H HETATM 98 H12 UNL 1 9.443 -0.653 2.599 1.00 0.00 H HETATM 99 H13 UNL 1 10.914 0.304 0.069 1.00 0.00 H HETATM 100 H14 UNL 1 10.468 1.341 1.433 1.00 0.00 H HETATM 101 H15 UNL 1 12.611 1.607 0.788 1.00 0.00 H HETATM 102 H16 UNL 1 14.352 1.222 -0.791 1.00 0.00 H HETATM 103 H17 UNL 1 16.637 -0.075 0.810 1.00 0.00 H HETATM 104 H18 UNL 1 15.982 -0.591 -0.781 1.00 0.00 H HETATM 105 H19 UNL 1 17.219 0.837 -1.689 1.00 0.00 H HETATM 106 H20 UNL 1 16.142 2.553 0.818 1.00 0.00 H HETATM 107 H21 UNL 1 14.377 4.054 1.089 1.00 0.00 H HETATM 108 H22 UNL 1 14.763 3.212 2.785 1.00 0.00 H HETATM 109 H23 UNL 1 16.681 1.871 2.483 1.00 0.00 H HETATM 110 H24 UNL 1 13.739 0.633 3.423 1.00 0.00 H HETATM 111 H25 UNL 1 13.062 2.852 3.950 1.00 0.00 H HETATM 112 H26 UNL 1 10.018 -1.918 -0.141 1.00 0.00 H HETATM 113 H27 UNL 1 11.801 -2.486 0.874 1.00 0.00 H HETATM 114 H28 UNL 1 9.004 -3.645 2.024 1.00 0.00 H HETATM 115 H29 UNL 1 8.937 -3.385 -0.607 1.00 0.00 H HETATM 116 H30 UNL 1 6.609 -2.784 1.697 1.00 0.00 H HETATM 117 H31 UNL 1 8.257 -2.751 3.527 1.00 0.00 H HETATM 118 H32 UNL 1 4.649 -2.786 -0.746 1.00 0.00 H HETATM 119 H33 UNL 1 3.833 -2.680 -2.310 1.00 0.00 H HETATM 120 H34 UNL 1 2.199 -3.299 -0.746 1.00 0.00 H HETATM 121 H35 UNL 1 2.857 -2.137 0.529 1.00 0.00 H HETATM 122 H36 UNL 1 1.062 -2.852 -2.388 1.00 0.00 H HETATM 123 H37 UNL 1 0.501 -1.173 -2.962 1.00 0.00 H HETATM 124 H38 UNL 1 2.194 -1.692 -3.032 1.00 0.00 H HETATM 125 H39 UNL 1 2.217 1.974 -0.161 1.00 0.00 H HETATM 126 H40 UNL 1 0.044 1.866 0.690 1.00 0.00 H HETATM 127 H41 UNL 1 0.804 0.537 1.609 1.00 0.00 H HETATM 128 H42 UNL 1 -0.437 0.236 -1.184 1.00 0.00 H HETATM 129 H43 UNL 1 -2.390 -1.138 2.241 1.00 0.00 H HETATM 130 H44 UNL 1 -1.079 0.028 2.400 1.00 0.00 H HETATM 131 H45 UNL 1 -2.731 0.590 2.173 1.00 0.00 H HETATM 132 H46 UNL 1 -1.889 2.055 0.276 1.00 0.00 H HETATM 133 H47 UNL 1 -2.149 1.189 -1.250 1.00 0.00 H HETATM 134 H48 UNL 1 -3.981 1.786 1.116 1.00 0.00 H HETATM 135 H49 UNL 1 -4.202 2.161 -0.580 1.00 0.00 H HETATM 136 H50 UNL 1 -5.494 0.391 -0.743 1.00 0.00 H HETATM 137 H51 UNL 1 -6.971 0.600 0.026 1.00 0.00 H HETATM 138 H52 UNL 1 -8.457 1.618 0.303 1.00 0.00 H HETATM 139 H53 UNL 1 -7.892 3.955 0.801 1.00 0.00 H HETATM 140 H54 UNL 1 -8.463 3.741 2.527 1.00 0.00 H HETATM 141 H55 UNL 1 -9.352 5.551 1.496 1.00 0.00 H HETATM 142 H56 UNL 1 -12.514 3.592 1.847 1.00 0.00 H HETATM 143 H57 UNL 1 -13.313 5.215 1.990 1.00 0.00 H HETATM 144 H58 UNL 1 -13.828 4.953 -0.235 1.00 0.00 H HETATM 145 H59 UNL 1 -12.033 3.596 -1.437 1.00 0.00 H HETATM 146 H60 UNL 1 -12.181 6.736 -0.300 1.00 0.00 H HETATM 147 H61 UNL 1 -12.992 5.307 -2.221 1.00 0.00 H HETATM 148 H62 UNL 1 -10.152 4.621 -1.076 1.00 0.00 H HETATM 149 H63 UNL 1 -9.010 6.359 -1.297 1.00 0.00 H HETATM 150 H64 UNL 1 -9.489 1.850 3.160 1.00 0.00 H HETATM 151 H65 UNL 1 -10.408 0.935 0.689 1.00 0.00 H HETATM 152 H66 UNL 1 -9.267 -0.861 3.102 1.00 0.00 H HETATM 153 H67 UNL 1 -6.800 -0.084 3.618 1.00 0.00 H HETATM 154 H68 UNL 1 -7.184 -1.527 2.060 1.00 0.00 H HETATM 155 H69 UNL 1 -7.826 -2.998 0.948 1.00 0.00 H HETATM 156 H70 UNL 1 -8.036 -4.626 -0.332 1.00 0.00 H HETATM 157 H71 UNL 1 -7.941 -4.094 -3.327 1.00 0.00 H HETATM 158 H72 UNL 1 -7.781 -5.679 -2.494 1.00 0.00 H HETATM 159 H73 UNL 1 -5.936 -4.923 -1.437 1.00 0.00 H HETATM 160 H74 UNL 1 -10.092 -4.387 -2.553 1.00 0.00 H HETATM 161 H75 UNL 1 -11.156 -5.594 -0.727 1.00 0.00 H HETATM 162 H76 UNL 1 -11.612 -3.731 -0.522 1.00 0.00 H HETATM 163 H77 UNL 1 -11.008 -2.454 -2.464 1.00 0.00 H HETATM 164 H78 UNL 1 -10.565 -2.397 1.118 1.00 0.00 H HETATM 165 H79 UNL 1 -10.738 -4.522 1.449 1.00 0.00 H HETATM 166 H80 UNL 1 -4.235 -0.582 -2.518 1.00 0.00 H HETATM 167 H81 UNL 1 -5.603 -1.598 -1.812 1.00 0.00 H HETATM 168 H82 UNL 1 -4.003 -2.357 -2.270 1.00 0.00 H HETATM 169 H83 UNL 1 -5.660 -2.179 0.344 1.00 0.00 H HETATM 170 H84 UNL 1 -4.083 -2.498 1.263 1.00 0.00 H HETATM 171 H85 UNL 1 -4.448 -3.272 -0.288 1.00 0.00 H HETATM 172 H86 UNL 1 -2.213 -0.947 -1.524 1.00 0.00 H HETATM 173 H87 UNL 1 -2.483 -3.364 -0.708 1.00 0.00 H HETATM 174 H88 UNL 1 -1.963 -2.810 0.888 1.00 0.00 H HETATM 175 H89 UNL 1 -0.807 -2.298 -1.872 1.00 0.00 H HETATM 176 H90 UNL 1 -0.142 -3.519 -0.633 1.00 0.00 H HETATM 177 H91 UNL 1 1.412 -1.383 1.734 1.00 0.00 H HETATM 178 H92 UNL 1 1.104 -2.995 1.097 1.00 0.00 H HETATM 179 H93 UNL 1 -0.268 -2.136 1.787 1.00 0.00 H HETATM 180 H94 UNL 1 3.133 0.066 -2.794 1.00 0.00 H HETATM 181 H95 UNL 1 4.179 2.012 -0.687 1.00 0.00 H HETATM 182 H96 UNL 1 3.013 2.268 -1.994 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 4 86 CONECT 3 90 91 92 CONECT 4 5 93 94 CONECT 5 6 95 96 CONECT 6 7 32 85 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 30 97 CONECT 11 12 CONECT 12 13 26 98 CONECT 13 14 99 100 CONECT 14 15 CONECT 15 16 24 101 CONECT 16 17 CONECT 17 18 20 102 CONECT 18 19 103 104 CONECT 19 105 CONECT 20 21 22 106 CONECT 21 107 CONECT 22 23 24 108 CONECT 23 109 CONECT 24 25 110 CONECT 25 111 CONECT 26 27 28 112 CONECT 27 113 CONECT 28 29 30 114 CONECT 29 115 CONECT 30 31 116 CONECT 31 117 CONECT 32 33 118 119 CONECT 33 34 120 121 CONECT 34 35 36 83 CONECT 35 122 123 124 CONECT 36 37 37 85 CONECT 37 38 125 CONECT 38 39 126 127 CONECT 39 40 83 128 CONECT 40 41 42 80 CONECT 41 129 130 131 CONECT 42 43 132 133 CONECT 43 44 134 135 CONECT 44 45 77 136 CONECT 45 46 CONECT 46 47 64 137 CONECT 47 48 CONECT 48 49 60 138 CONECT 49 50 139 140 CONECT 50 51 CONECT 51 52 58 141 CONECT 52 53 CONECT 53 54 142 143 CONECT 54 55 56 144 CONECT 55 145 CONECT 56 57 58 146 CONECT 57 147 CONECT 58 59 148 CONECT 59 149 CONECT 60 61 62 150 CONECT 61 151 CONECT 62 63 64 152 CONECT 63 153 CONECT 64 65 154 CONECT 65 66 CONECT 66 67 75 155 CONECT 67 68 CONECT 68 69 71 156 CONECT 69 70 157 158 CONECT 70 159 CONECT 71 72 73 160 CONECT 72 161 CONECT 73 74 75 162 CONECT 74 163 CONECT 75 76 164 CONECT 76 165 CONECT 77 78 79 80 CONECT 78 166 167 168 CONECT 79 169 170 171 CONECT 80 81 172 CONECT 81 82 173 174 CONECT 82 83 175 176 CONECT 83 84 CONECT 84 177 178 179 CONECT 85 86 180 CONECT 86 181 182 END SMILES for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/m1/s1 Structure for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)
3D Structure for HMDB0304604 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O27 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1237.39 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1236.613897831 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JPNLVTCHCCRENP-TVJXBIECSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB093554 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
