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Showing metabocard for Capsianside B (HMDB0030733)
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| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:38:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0030733 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsianside B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsianside B belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a small amount of articles have been published on Capsianside B. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0030733 (Capsianside B)
Mrv0541 09111213542D
109114 0 0 0 0 999 V2000
-6.4236 5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4098 4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 6.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 4.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4098 3.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3702 1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3564 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8785 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8785 1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3702 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 2.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3702 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3564 0.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8785 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 3.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2502 3.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 4.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2502 5.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8134 4.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 2.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 1.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 0.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 2.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 2.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -4.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 -5.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -6.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -6.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -5.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -4.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -3.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -3.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0634 -5.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 -6.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -7.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9315 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 -2.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6426 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3564 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2203 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5068 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6599 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1872 -2.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 7.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7908 6.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 7.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 6.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 6.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 6.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0837 3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -3.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0366 -1.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5103 1 0 0 0 0
7104 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
16105 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27109 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
32 40 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
37 48 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 0 0 0 0
42 50 1 0 0 0 0
43 44 1 0 0 0 0
43 49 1 0 0 0 0
44 45 1 0 0 0 0
44108 1 0 0 0 0
45 46 1 0 0 0 0
45 51 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
52 58 1 0 0 0 0
53 54 1 0 0 0 0
53 61 1 0 0 0 0
54 55 1 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
55 62 1 0 0 0 0
56 57 1 0 0 0 0
56 59 1 0 0 0 0
58106 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 67 1 0 0 0 0
65 66 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
70 82 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
74 81 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 83 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
79107 2 0 0 0 0
79108 1 0 0 0 0
84 85 2 0 0 0 0
84 99 1 0 0 0 0
84109 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88100 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92101 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
96 97 1 0 0 0 0
96102 1 0 0 0 0
96103 1 0 0 0 0
97 98 2 0 0 0 0
M END
3D MOL for HMDB0030733 (Capsianside B)HMDB0030733
RDKit 3D
Capsianside B
233238 0 0 0 0 0 0 0 0999 V2000
-15.9199 -3.2116 -4.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7215 -3.1429 -2.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5427 -2.2149 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6479 -2.9513 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6884 -1.0736 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5408 0.0143 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9995 -0.1828 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8506 0.4194 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1199 1.2843 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3826 0.2315 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3744 1.5148 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5025 2.5854 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9076 3.6832 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4011 3.8473 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0484 4.8035 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6548 4.8496 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6826 4.8294 2.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6756 3.8360 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3878 4.1282 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0650 5.4582 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3251 3.1733 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 3.5532 1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4252 1.8685 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2825 1.0328 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4981 0.0133 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6503 0.3610 2.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 -1.3375 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2259 -2.2815 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6717 -1.8182 0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1168 -0.8604 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 -0.5829 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -1.4523 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -1.2184 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9311 -0.1624 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 0.7964 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 0.2663 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 0.6417 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -0.3369 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -0.9491 -1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 0.0912 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 -0.7785 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 1.3975 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 2.2828 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 2.2163 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 3.3164 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 3.2239 -3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 4.4759 -3.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 2.2026 -3.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 0.8931 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 0.7086 -3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 1.8151 -3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 3.2350 -3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1077 1.5580 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9302 2.6914 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9694 2.6866 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 1.6021 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 1.5452 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4243 0.6612 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1292 -0.3526 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 -0.2032 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3599 -0.3864 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1510 -1.7893 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8450 0.5509 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7439 0.2188 -3.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6848 -0.0481 -0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4649 -0.6374 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9173 0.4181 1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9746 1.5455 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3911 2.7319 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4392 3.8349 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8576 1.2936 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1677 1.5164 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6123 0.0034 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7254 0.2370 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7714 -1.1667 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4886 -1.6835 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9202 -3.0056 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6167 -3.7145 1.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0493 -5.0251 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7056 -5.6525 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3893 -4.9198 3.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5537 -5.1424 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8397 -6.4587 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0643 -4.2388 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4620 -4.0523 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4509 -2.8824 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9150 -2.2289 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 1.8323 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 1.4411 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 1.4148 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 2.0716 0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 0.2930 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 0.4885 2.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3763 -1.0630 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -1.9404 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 0.2975 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 1.1170 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6843 -1.7326 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5841 -2.6839 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.8214 -2.5301 -1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.8041 -3.3797 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.6646 -4.8027 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7095 -4.7668 -2.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.0493 -3.3089 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.3607 -2.9876 0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.1114 -2.2909 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4628 -1.0082 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6909 -2.6510 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4811 -3.9457 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0409 -2.6146 -4.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1920 -3.9415 -4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6027 -3.7900 -2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4340 -3.9733 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1034 -3.0229 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6504 -2.4891 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0030733 (Capsianside B)
Mrv0541 09111213542D
109114 0 0 0 0 999 V2000
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44108 1 0 0 0 0
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46 47 1 0 0 0 0
46 48 1 0 0 0 0
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52 57 1 0 0 0 0
52 58 1 0 0 0 0
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53 61 1 0 0 0 0
54 55 1 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
55 62 1 0 0 0 0
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72 73 1 0 0 0 0
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76 83 1 0 0 0 0
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78 79 1 0 0 0 0
78 80 1 0 0 0 0
79107 2 0 0 0 0
79108 1 0 0 0 0
84 85 2 0 0 0 0
84 99 1 0 0 0 0
84109 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
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88100 1 0 0 0 0
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90 91 1 0 0 0 0
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92101 1 0 0 0 0
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94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96102 1 0 0 0 0
96103 1 0 0 0 0
97 98 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030733
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+
> <INCHI_KEY>
PRLBTECIKSGMOX-PPZRNWIWSA-N
> <FORMULA>
C76H124O33
> <MOLECULAR_WEIGHT>
1565.778
> <EXACT_MASS>
1564.802486494
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
165.92215575569702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
0.9805628979999989
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.994358937917209
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.605876838565004
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786287619641804
> <JCHEM_POLAR_SURFACE_AREA>
521.4300000000002
> <JCHEM_REFRACTIVITY>
388.5311999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0030733 (Capsianside B)HMDB0030733
RDKit 3D
Capsianside B
233238 0 0 0 0 0 0 0 0999 V2000
-15.9199 -3.2116 -4.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6479 -2.9513 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6884 -1.0736 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5408 0.0143 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9995 -0.1828 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8506 0.4194 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1199 1.2843 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3826 0.2315 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3744 1.5148 2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5025 2.5854 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9076 3.6832 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4011 3.8473 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0484 4.8035 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6548 4.8496 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2566 0.7964 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 0.2663 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 0.6417 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -0.3369 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5040 0.0912 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 -0.7785 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9150 2.2828 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 2.2163 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 3.3164 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 3.2239 -3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 4.4759 -3.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 2.2026 -3.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 0.8931 -3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 0.7086 -3.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 1.8151 -3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 3.2350 -3.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1077 1.5580 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9302 2.6914 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9694 2.6866 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7236 1.6021 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6975 1.5452 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4243 0.6612 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1292 -0.3526 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6118 -0.2032 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3599 -0.3864 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1510 -1.7893 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8450 0.5509 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7439 0.2188 -3.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6848 -0.0481 -0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4649 -0.6374 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9173 0.4181 1.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9746 1.5455 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3911 2.7319 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4392 3.8349 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8576 1.2936 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1677 1.5164 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6123 0.0034 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7254 0.2370 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7714 -1.1667 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4886 -1.6835 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.9150 -2.2289 1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 1.8323 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 1.4411 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 1.4148 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0220 0.2975 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9274 1.1237 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6279 3.7365 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5885 5.3395 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6584 3.8577 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3684 3.3490 -4.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0206 3.5184 -4.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 0.5240 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.9189 2.6277 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7539 1.4881 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.7689 -3.3185 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6751 -2.2512 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8524 -1.9493 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 2.6566 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 1.7634 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.1410 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 3.0368 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 0.3680 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 1.4527 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -1.4264 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 -1.9625 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 -0.0565 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 2.0406 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1248 -3.6707 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.7554 -3.0019 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7613 -5.3139 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.5539 -5.3600 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.8848 -5.1148 -3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.8617 -4.3055 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.0137 -3.4962 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2318 -2.3631 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.0617 -0.2991 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9615 -1.9820 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.8999 -3.8958 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 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 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 2 3
61 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
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
79 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
43 88 1 0
88 89 1 0
35 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 1 0
94 95 1 0
30 96 1 0
96 97 1 0
3 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
101104 1 0
104105 1 0
104106 1 0
106107 1 0
106108 1 0
108109 1 0
96 24 1 0
108 99 1 0
94 33 1 0
88 37 1 0
75 66 1 0
86 77 1 0
1110 1 0
1111 1 0
2112 1 0
4113 1 0
4114 1 0
4115 1 0
5116 1 0
5117 1 0
6118 1 0
6119 1 0
7120 1 0
9121 1 0
9122 1 0
9123 1 0
10124 1 0
10125 1 0
11126 1 0
11127 1 0
12128 1 0
14129 1 0
14130 1 0
14131 1 0
15132 1 0
15133 1 0
16134 1 0
17135 1 0
18136 1 0
20137 1 0
20138 1 0
20139 1 0
24140 1 0
25141 1 0
26142 1 0
27143 1 0
28144 1 0
28145 1 0
28146 1 0
30147 1 0
32148 1 0
32149 1 0
33150 1 0
35151 1 0
37152 1 0
38153 1 0
39154 1 0
40155 1 0
41156 1 0
41157 1 0
41158 1 0
43159 1 0
45160 1 0
45161 1 0
47162 1 0
47163 1 0
47164 1 0
48165 1 0
49166 1 0
49167 1 0
50168 1 0
50169 1 0
52170 1 0
52171 1 0
52172 1 0
53173 1 0
54174 1 0
54175 1 0
55176 1 0
55177 1 0
57178 1 0
57179 1 0
57180 1 0
58181 1 0
59182 1 0
59183 1 0
60184 1 0
60185 1 0
62186 1 0
62187 1 0
62188 1 0
63189 1 0
64190 1 0
64191 1 0
66192 1 0
68193 1 0
69194 1 0
69195 1 0
70196 1 0
71197 1 0
72198 1 0
73199 1 0
74200 1 0
75201 1 0
77202 1 0
79203 1 0
80204 1 0
80205 1 0
81206 1 0
82207 1 0
83208 1 0
84209 1 0
85210 1 0
86211 1 0
87212 1 0
88213 1 0
89214 1 0
90215 1 0
91216 1 0
92217 1 0
93218 1 0
94219 1 0
95220 1 0
96221 1 0
97222 1 0
99223 1 0
101224 1 0
102225 1 0
102226 1 0
103227 1 0
104228 1 0
105229 1 0
106230 1 0
107231 1 0
108232 1 0
109233 1 0
M END
PDB for HMDB0030733 (Capsianside B)HEADER PROTEIN 11-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-12 0 HETATM 1 C UNK 0 -11.991 10.578 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.832 8.737 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.991 6.910 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.207 6.910 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.417 8.737 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -9.207 10.578 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -11.991 12.113 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -11.991 8.450 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -13.832 7.202 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -13.758 3.668 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -15.599 1.832 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.758 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.973 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.183 1.832 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -10.973 3.668 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -13.758 5.208 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.188 4.611 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -13.758 1.540 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -15.599 0.292 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -10.973 -1.535 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 7.088 9.112 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.252 7.276 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.088 5.449 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.877 5.449 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.667 7.276 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 9.877 9.112 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 11.667 11.179 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.252 8.811 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 7.088 7.576 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.877 3.908 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 2.523 4.093 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.687 2.253 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.523 0.426 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.312 0.426 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.102 2.253 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.312 4.093 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 2.523 5.629 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.102 3.793 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 2.523 1.966 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 0.687 0.717 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 5.312 -1.110 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.890 4.079 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.731 2.243 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.890 0.416 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.106 0.416 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.316 2.243 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.106 4.079 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -1.316 3.779 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -7.731 4.297 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.890 2.544 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -3.106 -1.124 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 9.452 -8.284 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 7.611 -10.124 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.452 -11.951 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 12.236 -11.951 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 14.026 -10.124 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 12.236 -8.284 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 9.452 -6.748 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 14.026 -5.883 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 9.452 -10.411 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 7.611 -11.660 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.236 -13.487 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 12.939 -3.682 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 11.852 -4.773 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.266 -2.919 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 15.599 -3.682 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.611 -2.919 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.279 -3.682 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 8.952 -2.919 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.625 -3.682 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.297 -2.919 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.965 -3.682 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 3.637 -2.919 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.310 -3.682 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.978 -2.919 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.349 -3.682 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.677 -2.919 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.004 -3.682 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.336 -2.919 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.004 -5.222 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 2.310 -5.222 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 7.625 -5.222 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.349 -5.222 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 9.660 12.719 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.332 13.482 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.005 12.719 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.673 13.482 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 4.345 12.719 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 3.018 13.482 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 1.686 12.719 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.358 13.482 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.969 12.719 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.296 13.482 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.629 12.719 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.956 13.482 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.283 12.719 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.615 13.482 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.943 12.719 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 10.996 13.487 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 4.345 11.179 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.969 11.179 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.196 11.627 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -7.375 11.627 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -13.323 12.886 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -15.090 5.980 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 7.962 -6.350 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -5.104 -4.251 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -5.668 -2.146 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 9.660 11.179 0.000 0.00 0.00 C+0 CONECT 1 2 6 7 CONECT 2 1 3 9 CONECT 3 2 4 8 CONECT 4 3 5 17 CONECT 5 4 6 103 CONECT 6 1 5 CONECT 7 1 104 CONECT 8 3 CONECT 9 2 CONECT 10 11 15 16 CONECT 11 10 12 19 CONECT 12 11 13 18 CONECT 13 12 14 20 CONECT 14 13 15 17 CONECT 15 10 14 CONECT 16 10 105 CONECT 17 4 14 CONECT 18 12 CONECT 19 11 CONECT 20 13 CONECT 21 22 26 29 CONECT 22 21 23 28 CONECT 23 22 24 38 CONECT 24 23 25 30 CONECT 25 24 26 27 CONECT 26 21 25 CONECT 27 25 109 CONECT 28 22 CONECT 29 21 CONECT 30 24 CONECT 31 32 36 37 CONECT 32 31 33 40 CONECT 33 32 34 39 CONECT 34 33 35 41 CONECT 35 34 36 38 CONECT 36 31 35 CONECT 37 31 48 CONECT 38 23 35 CONECT 39 33 CONECT 40 32 CONECT 41 34 CONECT 42 43 47 50 CONECT 43 42 44 49 CONECT 44 43 45 108 CONECT 45 44 46 51 CONECT 46 45 47 48 CONECT 47 42 46 CONECT 48 37 46 CONECT 49 43 CONECT 50 42 CONECT 51 45 CONECT 52 53 57 58 CONECT 53 52 54 61 CONECT 54 53 55 60 CONECT 55 54 56 62 CONECT 56 55 57 59 CONECT 57 52 56 CONECT 58 52 106 CONECT 59 56 63 CONECT 60 54 CONECT 61 53 CONECT 62 55 CONECT 63 59 64 65 67 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 CONECT 67 63 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 82 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 CONECT 76 75 77 83 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 107 108 CONECT 80 78 CONECT 81 74 CONECT 82 70 CONECT 83 76 CONECT 84 85 99 109 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 100 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 101 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 102 103 CONECT 97 96 98 CONECT 98 97 CONECT 99 84 CONECT 100 88 CONECT 101 92 CONECT 102 96 CONECT 103 5 96 CONECT 104 7 CONECT 105 16 CONECT 106 58 CONECT 107 79 CONECT 108 44 79 CONECT 109 27 84 MASTER 0 0 0 0 0 0 0 0 109 0 228 0 END 3D PDB for HMDB0030733 (Capsianside B)COMPND HMDB0030733 HETATM 1 C1 UNL 1 -15.920 -3.212 -4.003 1.00 0.00 C HETATM 2 C2 UNL 1 -16.721 -3.143 -2.998 1.00 0.00 C HETATM 3 C3 UNL 1 -16.543 -2.215 -1.829 1.00 0.00 C HETATM 4 C4 UNL 1 -15.648 -2.951 -0.809 1.00 0.00 C HETATM 5 C5 UNL 1 -15.688 -1.074 -2.337 1.00 0.00 C HETATM 6 C6 UNL 1 -15.541 0.014 -1.374 1.00 0.00 C HETATM 7 C7 UNL 1 -15.000 -0.183 -0.041 1.00 0.00 C HETATM 8 C8 UNL 1 -13.851 0.419 0.351 1.00 0.00 C HETATM 9 C9 UNL 1 -13.120 1.284 -0.605 1.00 0.00 C HETATM 10 C10 UNL 1 -13.383 0.232 1.751 1.00 0.00 C HETATM 11 C11 UNL 1 -13.374 1.515 2.520 1.00 0.00 C HETATM 12 C12 UNL 1 -12.502 2.585 2.031 1.00 0.00 C HETATM 13 C13 UNL 1 -12.908 3.683 1.429 1.00 0.00 C HETATM 14 C14 UNL 1 -14.401 3.847 1.218 1.00 0.00 C HETATM 15 C15 UNL 1 -12.048 4.803 1.061 1.00 0.00 C HETATM 16 C16 UNL 1 -10.655 4.850 1.498 1.00 0.00 C HETATM 17 O1 UNL 1 -10.683 4.829 2.945 1.00 0.00 O HETATM 18 C17 UNL 1 -9.676 3.836 1.134 1.00 0.00 C HETATM 19 C18 UNL 1 -8.388 4.128 1.364 1.00 0.00 C HETATM 20 C19 UNL 1 -8.065 5.458 1.952 1.00 0.00 C HETATM 21 C20 UNL 1 -7.325 3.173 1.177 1.00 0.00 C HETATM 22 O2 UNL 1 -6.121 3.553 1.437 1.00 0.00 O HETATM 23 O3 UNL 1 -7.425 1.869 0.758 1.00 0.00 O HETATM 24 C21 UNL 1 -6.283 1.033 0.693 1.00 0.00 C HETATM 25 C22 UNL 1 -6.498 0.013 1.823 1.00 0.00 C HETATM 26 O4 UNL 1 -7.650 0.361 2.507 1.00 0.00 O HETATM 27 C23 UNL 1 -6.775 -1.338 1.184 1.00 0.00 C HETATM 28 C24 UNL 1 -7.226 -2.282 2.291 1.00 0.00 C HETATM 29 O5 UNL 1 -5.672 -1.818 0.533 1.00 0.00 O HETATM 30 C25 UNL 1 -5.117 -0.860 -0.390 1.00 0.00 C HETATM 31 O6 UNL 1 -3.847 -0.583 0.093 1.00 0.00 O HETATM 32 C26 UNL 1 -2.950 -1.452 -0.446 1.00 0.00 C HETATM 33 C27 UNL 1 -1.494 -1.218 -0.073 1.00 0.00 C HETATM 34 O7 UNL 1 -0.931 -0.162 -0.661 1.00 0.00 O HETATM 35 C28 UNL 1 -0.257 0.796 0.010 1.00 0.00 C HETATM 36 O8 UNL 1 0.849 0.266 0.664 1.00 0.00 O HETATM 37 C29 UNL 1 2.065 0.642 0.173 1.00 0.00 C HETATM 38 C30 UNL 1 3.164 -0.337 0.191 1.00 0.00 C HETATM 39 O9 UNL 1 3.184 -0.949 -1.091 1.00 0.00 O HETATM 40 C31 UNL 1 4.504 0.091 0.667 1.00 0.00 C HETATM 41 C32 UNL 1 4.949 -0.779 1.874 1.00 0.00 C HETATM 42 O10 UNL 1 4.785 1.397 0.938 1.00 0.00 O HETATM 43 C33 UNL 1 3.915 2.283 0.433 1.00 0.00 C HETATM 44 O11 UNL 1 3.908 2.216 -0.931 1.00 0.00 O HETATM 45 C34 UNL 1 3.658 3.316 -1.650 1.00 0.00 C HETATM 46 C35 UNL 1 3.889 3.224 -3.089 1.00 0.00 C HETATM 47 C36 UNL 1 3.536 4.476 -3.912 1.00 0.00 C HETATM 48 C37 UNL 1 4.355 2.203 -3.763 1.00 0.00 C HETATM 49 C38 UNL 1 4.785 0.893 -3.249 1.00 0.00 C HETATM 50 C39 UNL 1 6.260 0.709 -3.715 1.00 0.00 C HETATM 51 C40 UNL 1 7.089 1.815 -3.217 1.00 0.00 C HETATM 52 C41 UNL 1 6.960 3.235 -3.658 1.00 0.00 C HETATM 53 C42 UNL 1 8.108 1.558 -2.358 1.00 0.00 C HETATM 54 C43 UNL 1 8.930 2.691 -1.863 1.00 0.00 C HETATM 55 C44 UNL 1 8.969 2.687 -0.363 1.00 0.00 C HETATM 56 C45 UNL 1 9.724 1.602 0.269 1.00 0.00 C HETATM 57 C46 UNL 1 9.697 1.545 1.769 1.00 0.00 C HETATM 58 C47 UNL 1 10.424 0.661 -0.364 1.00 0.00 C HETATM 59 C48 UNL 1 11.129 -0.353 0.474 1.00 0.00 C HETATM 60 C49 UNL 1 12.612 -0.203 0.496 1.00 0.00 C HETATM 61 C50 UNL 1 13.360 -0.386 -0.780 1.00 0.00 C HETATM 62 C51 UNL 1 13.151 -1.789 -1.288 1.00 0.00 C HETATM 63 C52 UNL 1 12.845 0.551 -1.859 1.00 0.00 C HETATM 64 C53 UNL 1 12.744 0.219 -3.118 1.00 0.00 C HETATM 65 O12 UNL 1 14.685 -0.048 -0.680 1.00 0.00 O HETATM 66 C54 UNL 1 15.465 -0.637 0.258 1.00 0.00 C HETATM 67 O13 UNL 1 15.917 0.418 1.148 1.00 0.00 O HETATM 68 C55 UNL 1 15.975 1.546 0.287 1.00 0.00 C HETATM 69 C56 UNL 1 16.391 2.732 1.107 1.00 0.00 C HETATM 70 O14 UNL 1 16.439 3.835 0.253 1.00 0.00 O HETATM 71 C57 UNL 1 16.858 1.294 -0.907 1.00 0.00 C HETATM 72 O15 UNL 1 16.168 1.516 -2.078 1.00 0.00 O HETATM 73 C58 UNL 1 17.612 0.003 -0.849 1.00 0.00 C HETATM 74 O16 UNL 1 18.725 0.237 0.001 1.00 0.00 O HETATM 75 C59 UNL 1 16.771 -1.167 -0.308 1.00 0.00 C HETATM 76 O17 UNL 1 17.489 -1.683 0.738 1.00 0.00 O HETATM 77 C60 UNL 1 17.920 -3.006 0.582 1.00 0.00 C HETATM 78 O18 UNL 1 17.617 -3.714 1.710 1.00 0.00 O HETATM 79 C61 UNL 1 18.049 -5.025 1.629 1.00 0.00 C HETATM 80 C62 UNL 1 17.706 -5.652 2.979 1.00 0.00 C HETATM 81 O19 UNL 1 18.389 -4.920 3.941 1.00 0.00 O HETATM 82 C63 UNL 1 19.554 -5.142 1.457 1.00 0.00 C HETATM 83 O20 UNL 1 19.840 -6.459 1.123 1.00 0.00 O HETATM 84 C64 UNL 1 20.064 -4.239 0.383 1.00 0.00 C HETATM 85 O21 UNL 1 21.462 -4.052 0.562 1.00 0.00 O HETATM 86 C65 UNL 1 19.451 -2.882 0.490 1.00 0.00 C HETATM 87 O22 UNL 1 19.915 -2.229 1.612 1.00 0.00 O HETATM 88 C66 UNL 1 2.531 1.832 1.022 1.00 0.00 C HETATM 89 O23 UNL 1 2.771 1.441 2.311 1.00 0.00 O HETATM 90 C67 UNL 1 -1.101 1.415 1.114 1.00 0.00 C HETATM 91 O24 UNL 1 -2.161 2.072 0.519 1.00 0.00 O HETATM 92 C68 UNL 1 -1.663 0.293 1.972 1.00 0.00 C HETATM 93 O25 UNL 1 -2.983 0.489 2.342 1.00 0.00 O HETATM 94 C69 UNL 1 -1.376 -1.063 1.442 1.00 0.00 C HETATM 95 O26 UNL 1 -2.310 -1.940 2.056 1.00 0.00 O HETATM 96 C70 UNL 1 -6.022 0.298 -0.567 1.00 0.00 C HETATM 97 O27 UNL 1 -5.439 1.117 -1.557 1.00 0.00 O HETATM 98 O28 UNL 1 -17.684 -1.733 -1.283 1.00 0.00 O HETATM 99 C71 UNL 1 -18.584 -2.684 -0.797 1.00 0.00 C HETATM 100 O29 UNL 1 -19.821 -2.530 -1.363 1.00 0.00 O HETATM 101 C72 UNL 1 -20.804 -3.380 -0.957 1.00 0.00 C HETATM 102 C73 UNL 1 -20.665 -4.803 -1.465 1.00 0.00 C HETATM 103 O30 UNL 1 -20.710 -4.767 -2.849 1.00 0.00 O HETATM 104 C74 UNL 1 -21.049 -3.309 0.518 1.00 0.00 C HETATM 105 O31 UNL 1 -22.361 -2.988 0.806 1.00 0.00 O HETATM 106 C75 UNL 1 -20.111 -2.291 1.106 1.00 0.00 C HETATM 107 O32 UNL 1 -20.463 -1.008 0.738 1.00 0.00 O HETATM 108 C76 UNL 1 -18.691 -2.651 0.723 1.00 0.00 C HETATM 109 O33 UNL 1 -18.481 -3.946 1.265 1.00 0.00 O HETATM 110 H1 UNL 1 -15.041 -2.615 -4.111 1.00 0.00 H HETATM 111 H2 UNL 1 -16.192 -3.942 -4.799 1.00 0.00 H HETATM 112 H3 UNL 1 -17.603 -3.790 -2.956 1.00 0.00 H HETATM 113 H4 UNL 1 -15.434 -3.973 -1.238 1.00 0.00 H HETATM 114 H5 UNL 1 -16.103 -3.023 0.182 1.00 0.00 H HETATM 115 H6 UNL 1 -14.650 -2.489 -0.720 1.00 0.00 H HETATM 116 H7 UNL 1 -16.060 -0.682 -3.299 1.00 0.00 H HETATM 117 H8 UNL 1 -14.686 -1.551 -2.586 1.00 0.00 H HETATM 118 H9 UNL 1 -14.913 0.823 -1.920 1.00 0.00 H HETATM 119 H10 UNL 1 -16.574 0.533 -1.321 1.00 0.00 H HETATM 120 H11 UNL 1 -15.494 -0.801 0.690 1.00 0.00 H HETATM 121 H12 UNL 1 -13.760 2.123 -0.923 1.00 0.00 H HETATM 122 H13 UNL 1 -12.928 0.637 -1.532 1.00 0.00 H HETATM 123 H14 UNL 1 -12.146 1.537 -0.191 1.00 0.00 H HETATM 124 H15 UNL 1 -12.397 -0.281 1.776 1.00 0.00 H HETATM 125 H16 UNL 1 -14.134 -0.431 2.273 1.00 0.00 H HETATM 126 H17 UNL 1 -14.415 1.841 2.720 1.00 0.00 H HETATM 127 H18 UNL 1 -12.968 1.243 3.554 1.00 0.00 H HETATM 128 H19 UNL 1 -11.423 2.424 2.211 1.00 0.00 H HETATM 129 H20 UNL 1 -14.931 2.915 1.116 1.00 0.00 H HETATM 130 H21 UNL 1 -14.543 4.536 0.375 1.00 0.00 H HETATM 131 H22 UNL 1 -14.856 4.373 2.103 1.00 0.00 H HETATM 132 H23 UNL 1 -12.097 4.810 -0.104 1.00 0.00 H HETATM 133 H24 UNL 1 -12.585 5.798 1.296 1.00 0.00 H HETATM 134 H25 UNL 1 -10.210 5.901 1.335 1.00 0.00 H HETATM 135 H26 UNL 1 -10.201 4.065 3.303 1.00 0.00 H HETATM 136 H27 UNL 1 -9.872 2.884 0.675 1.00 0.00 H HETATM 137 H28 UNL 1 -6.982 5.420 2.260 1.00 0.00 H HETATM 138 H29 UNL 1 -8.620 5.755 2.823 1.00 0.00 H HETATM 139 H30 UNL 1 -8.125 6.274 1.200 1.00 0.00 H HETATM 140 H31 UNL 1 -5.359 1.590 0.981 1.00 0.00 H HETATM 141 H32 UNL 1 -5.636 -0.050 2.473 1.00 0.00 H HETATM 142 H33 UNL 1 -8.447 0.439 1.969 1.00 0.00 H HETATM 143 H34 UNL 1 -7.609 -1.238 0.465 1.00 0.00 H HETATM 144 H35 UNL 1 -7.365 -1.796 3.264 1.00 0.00 H HETATM 145 H36 UNL 1 -6.457 -3.097 2.390 1.00 0.00 H HETATM 146 H37 UNL 1 -8.216 -2.743 2.026 1.00 0.00 H HETATM 147 H38 UNL 1 -5.030 -1.485 -1.291 1.00 0.00 H HETATM 148 H39 UNL 1 -2.970 -1.462 -1.561 1.00 0.00 H HETATM 149 H40 UNL 1 -3.188 -2.496 -0.135 1.00 0.00 H HETATM 150 H41 UNL 1 -0.954 -2.152 -0.325 1.00 0.00 H HETATM 151 H42 UNL 1 0.116 1.544 -0.689 1.00 0.00 H HETATM 152 H43 UNL 1 1.927 1.124 -0.827 1.00 0.00 H HETATM 153 H44 UNL 1 2.900 -1.241 0.853 1.00 0.00 H HETATM 154 H45 UNL 1 4.050 -1.367 -1.272 1.00 0.00 H HETATM 155 H46 UNL 1 5.237 -0.226 -0.156 1.00 0.00 H HETATM 156 H47 UNL 1 5.339 -0.116 2.646 1.00 0.00 H HETATM 157 H48 UNL 1 5.764 -1.431 1.520 1.00 0.00 H HETATM 158 H49 UNL 1 4.128 -1.440 2.204 1.00 0.00 H HETATM 159 H50 UNL 1 4.022 3.315 0.792 1.00 0.00 H HETATM 160 H51 UNL 1 4.326 4.152 -1.253 1.00 0.00 H HETATM 161 H52 UNL 1 2.628 3.736 -1.483 1.00 0.00 H HETATM 162 H53 UNL 1 4.307 4.539 -4.696 1.00 0.00 H HETATM 163 H54 UNL 1 2.526 4.384 -4.307 1.00 0.00 H HETATM 164 H55 UNL 1 3.589 5.340 -3.227 1.00 0.00 H HETATM 165 H56 UNL 1 4.408 2.292 -4.872 1.00 0.00 H HETATM 166 H57 UNL 1 4.830 0.832 -2.160 1.00 0.00 H HETATM 167 H58 UNL 1 4.190 0.057 -3.685 1.00 0.00 H HETATM 168 H59 UNL 1 6.187 0.716 -4.845 1.00 0.00 H HETATM 169 H60 UNL 1 6.595 -0.270 -3.356 1.00 0.00 H HETATM 170 H61 UNL 1 6.658 3.858 -2.816 1.00 0.00 H HETATM 171 H62 UNL 1 6.368 3.349 -4.575 1.00 0.00 H HETATM 172 H63 UNL 1 8.021 3.518 -4.003 1.00 0.00 H HETATM 173 H64 UNL 1 8.240 0.524 -2.089 1.00 0.00 H HETATM 174 H65 UNL 1 9.962 2.635 -2.299 1.00 0.00 H HETATM 175 H66 UNL 1 8.493 3.676 -2.168 1.00 0.00 H HETATM 176 H67 UNL 1 9.428 3.649 -0.020 1.00 0.00 H HETATM 177 H68 UNL 1 7.919 2.628 0.060 1.00 0.00 H HETATM 178 H69 UNL 1 10.754 1.488 2.117 1.00 0.00 H HETATM 179 H70 UNL 1 9.034 0.770 2.149 1.00 0.00 H HETATM 180 H71 UNL 1 9.334 2.525 2.178 1.00 0.00 H HETATM 181 H72 UNL 1 10.455 0.635 -1.418 1.00 0.00 H HETATM 182 H73 UNL 1 10.938 -1.387 0.031 1.00 0.00 H HETATM 183 H74 UNL 1 10.742 -0.395 1.493 1.00 0.00 H HETATM 184 H75 UNL 1 12.988 -0.966 1.246 1.00 0.00 H HETATM 185 H76 UNL 1 12.854 0.773 0.998 1.00 0.00 H HETATM 186 H77 UNL 1 13.089 -2.430 -0.353 1.00 0.00 H HETATM 187 H78 UNL 1 13.931 -2.145 -1.985 1.00 0.00 H HETATM 188 H79 UNL 1 12.125 -1.867 -1.746 1.00 0.00 H HETATM 189 H80 UNL 1 12.572 1.537 -1.535 1.00 0.00 H HETATM 190 H81 UNL 1 13.051 -0.802 -3.402 1.00 0.00 H HETATM 191 H82 UNL 1 12.395 0.864 -3.897 1.00 0.00 H HETATM 192 H83 UNL 1 14.994 -1.407 0.862 1.00 0.00 H HETATM 193 H84 UNL 1 14.904 1.719 -0.029 1.00 0.00 H HETATM 194 H85 UNL 1 17.378 2.511 1.548 1.00 0.00 H HETATM 195 H86 UNL 1 15.637 2.908 1.870 1.00 0.00 H HETATM 196 H87 UNL 1 17.213 4.372 0.528 1.00 0.00 H HETATM 197 H88 UNL 1 17.646 2.112 -0.871 1.00 0.00 H HETATM 198 H89 UNL 1 16.368 0.854 -2.786 1.00 0.00 H HETATM 199 H90 UNL 1 18.033 -0.221 -1.842 1.00 0.00 H HETATM 200 H91 UNL 1 18.465 0.118 0.941 1.00 0.00 H HETATM 201 H92 UNL 1 16.617 -1.847 -1.153 1.00 0.00 H HETATM 202 H93 UNL 1 17.585 -3.478 -0.345 1.00 0.00 H HETATM 203 H94 UNL 1 17.579 -5.559 0.783 1.00 0.00 H HETATM 204 H95 UNL 1 16.622 -5.486 3.143 1.00 0.00 H HETATM 205 H96 UNL 1 17.987 -6.720 2.957 1.00 0.00 H HETATM 206 H97 UNL 1 19.058 -5.503 4.412 1.00 0.00 H HETATM 207 H98 UNL 1 20.086 -4.930 2.417 1.00 0.00 H HETATM 208 H99 UNL 1 20.312 -6.471 0.259 1.00 0.00 H HETATM 209 HA0 UNL 1 19.936 -4.728 -0.604 1.00 0.00 H HETATM 210 HA1 UNL 1 21.769 -3.319 -0.015 1.00 0.00 H HETATM 211 HA2 UNL 1 19.675 -2.251 -0.406 1.00 0.00 H HETATM 212 HA3 UNL 1 20.852 -1.949 1.413 1.00 0.00 H HETATM 213 HA4 UNL 1 1.827 2.657 0.990 1.00 0.00 H HETATM 214 HA5 UNL 1 2.114 1.763 2.979 1.00 0.00 H HETATM 215 HA6 UNL 1 -0.520 2.141 1.696 1.00 0.00 H HETATM 216 HA7 UNL 1 -1.970 3.037 0.405 1.00 0.00 H HETATM 217 HA8 UNL 1 -1.081 0.368 2.946 1.00 0.00 H HETATM 218 HA9 UNL 1 -3.177 1.453 2.358 1.00 0.00 H HETATM 219 HB0 UNL 1 -0.374 -1.426 1.745 1.00 0.00 H HETATM 220 HB1 UNL 1 -2.064 -1.963 3.015 1.00 0.00 H HETATM 221 HB2 UNL 1 -6.970 -0.057 -1.000 1.00 0.00 H HETATM 222 HB3 UNL 1 -5.792 2.041 -1.489 1.00 0.00 H HETATM 223 HB4 UNL 1 -18.125 -3.671 -1.021 1.00 0.00 H HETATM 224 HB5 UNL 1 -21.755 -3.002 -1.445 1.00 0.00 H HETATM 225 HB6 UNL 1 -19.761 -5.314 -1.125 1.00 0.00 H HETATM 226 HB7 UNL 1 -21.554 -5.360 -1.079 1.00 0.00 H HETATM 227 HB8 UNL 1 -19.885 -5.115 -3.249 1.00 0.00 H HETATM 228 HB9 UNL 1 -20.862 -4.305 0.973 1.00 0.00 H HETATM 229 HC0 UNL 1 -23.014 -3.496 0.286 1.00 0.00 H HETATM 230 HC1 UNL 1 -20.232 -2.363 2.209 1.00 0.00 H HETATM 231 HC2 UNL 1 -20.062 -0.299 1.273 1.00 0.00 H HETATM 232 HC3 UNL 1 -17.962 -1.982 1.197 1.00 0.00 H HETATM 233 HC4 UNL 1 -17.900 -3.896 2.040 1.00 0.00 H CONECT 1 2 2 110 111 CONECT 2 3 112 CONECT 3 4 5 98 CONECT 4 113 114 115 CONECT 5 6 116 117 CONECT 6 7 118 119 CONECT 7 8 8 120 CONECT 8 9 10 CONECT 9 121 122 123 CONECT 10 11 124 125 CONECT 11 12 126 127 CONECT 12 13 13 128 CONECT 13 14 15 CONECT 14 129 130 131 CONECT 15 16 132 133 CONECT 16 17 18 134 CONECT 17 135 CONECT 18 19 19 136 CONECT 19 20 21 CONECT 20 137 138 139 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 96 140 CONECT 25 26 27 141 CONECT 26 142 CONECT 27 28 29 143 CONECT 28 144 145 146 CONECT 29 30 CONECT 30 31 96 147 CONECT 31 32 CONECT 32 33 148 149 CONECT 33 34 94 150 CONECT 34 35 CONECT 35 36 90 151 CONECT 36 37 CONECT 37 38 88 152 CONECT 38 39 40 153 CONECT 39 154 CONECT 40 41 42 155 CONECT 41 156 157 158 CONECT 42 43 CONECT 43 44 88 159 CONECT 44 45 CONECT 45 46 160 161 CONECT 46 47 48 48 CONECT 47 162 163 164 CONECT 48 49 165 CONECT 49 50 166 167 CONECT 50 51 168 169 CONECT 51 52 53 53 CONECT 52 170 171 172 CONECT 53 54 173 CONECT 54 55 174 175 CONECT 55 56 176 177 CONECT 56 57 58 58 CONECT 57 178 179 180 CONECT 58 59 181 CONECT 59 60 182 183 CONECT 60 61 184 185 CONECT 61 62 63 65 CONECT 62 186 187 188 CONECT 63 64 64 189 CONECT 64 190 191 CONECT 65 66 CONECT 66 67 75 192 CONECT 67 68 CONECT 68 69 71 193 CONECT 69 70 194 195 CONECT 70 196 CONECT 71 72 73 197 CONECT 72 198 CONECT 73 74 75 199 CONECT 74 200 CONECT 75 76 201 CONECT 76 77 CONECT 77 78 86 202 CONECT 78 79 CONECT 79 80 82 203 CONECT 80 81 204 205 CONECT 81 206 CONECT 82 83 84 207 CONECT 83 208 CONECT 84 85 86 209 CONECT 85 210 CONECT 86 87 211 CONECT 87 212 CONECT 88 89 213 CONECT 89 214 CONECT 90 91 92 215 CONECT 91 216 CONECT 92 93 94 217 CONECT 93 218 CONECT 94 95 219 CONECT 95 220 CONECT 96 97 221 CONECT 97 222 CONECT 98 99 CONECT 99 100 108 223 CONECT 100 101 CONECT 101 102 104 224 CONECT 102 103 225 226 CONECT 103 227 CONECT 104 105 106 228 CONECT 105 229 CONECT 106 107 108 230 CONECT 107 231 CONECT 108 109 232 CONECT 109 233 END SMILES for HMDB0030733 (Capsianside B)CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O INCHI for HMDB0030733 (Capsianside B)InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+ 3D Structure for HMDB0030733 (Capsianside B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H124O33 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1565.778 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1564.802486494 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 121924-07-0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C(OC2OC(COC3OC(C)C(O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PRLBTECIKSGMOX-PPZRNWIWSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sophorolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
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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 | FDB002659 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054650 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751075 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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