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Showing metabocard for (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester (HMDB0036942)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 22:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0036942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester 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 a small amount of articles have been published on (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)
Mrv0541 05061309252D
120132 0 0 0 0 999 V2000
13.2607 5.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3733 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0457 6.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 6.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0866 2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 4.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8010 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8010 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6602 7.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2312 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0865 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2016 3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3437 -0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8023 6.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 6.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3733 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3734 7.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5168 8.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5167 4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6589 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 6.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0865 3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5155 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2313 10.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.2299 3.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7997 2.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.8023 4.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3734 6.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3734 5.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)HMDB0036942
RDKit 3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3...
244256 0 0 0 0 0 0 0 0999 V2000
6.2806 2.4194 -8.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 1.8186 -7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1624 2.1146 -6.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 0.9028 -6.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 0.3097 -5.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.1402 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -1.5047 -4.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6189 -2.0073 -5.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -1.7502 -4.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -2.2594 -5.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -3.2000 -4.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -3.5383 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -3.7798 -4.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -4.6966 -5.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 -6.1113 -5.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -6.4916 -4.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -6.5914 -4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -7.9544 -4.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -5.7113 -3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5310 -2.5213 9.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
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100101 1 0
101102 1 0
102103 1 0
102104 1 0
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104106 1 0
106107 1 0
76108 1 0
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109110 1 0
110111 1 0
111112 1 0
112113 1 0
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112115 1 0
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117119 1 0
119120 1 0
108 5 1 0
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97 78 1 0
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14130 1 0
14131 1 0
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20142 1 0
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50170 1 0
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73200 1 0
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113236 1 0
113237 1 0
114238 1 0
115239 1 0
116240 1 0
117241 1 0
118242 1 0
119243 1 0
120244 1 0
M END
3D SDF for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)
Mrv0541 05061309252D
120132 0 0 0 0 999 V2000
13.2607 5.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3733 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0878 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0457 6.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 6.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0866 2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 4.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 2.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 4.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8010 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8010 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6602 7.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2312 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2016 2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0879 9.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3733 2.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0865 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8010 4.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3734 9.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2312 2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9431 2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 3.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5168 6.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6590 9.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9458 9.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9457 3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2313 9.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9457 4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6589 8.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2312 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0878 5.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0852 2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2299 4.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 6.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2286 2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 3.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0865 3.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5155 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3747 8.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0852 4.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0852 3.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.9444 4.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0036942
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102)
> <INCHI_KEY>
VJZCSBCQSQEMOM-UHFFFAOYSA-N
> <FORMULA>
C78H124O42
> <MOLECULAR_WEIGHT>
1733.794
> <EXACT_MASS>
1732.756718092
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
174.08930152980204
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.19
> <JCHEM_LOGP>
-5.1840054810000025
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.659978176776322
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3619700445078142
> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145095230037
> <JCHEM_POLAR_SURFACE_AREA>
653.1800000000004
> <JCHEM_REFRACTIVITY>
388.47079999999954
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)HMDB0036942
RDKit 3D
(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3...
244256 0 0 0 0 0 0 0 0999 V2000
6.2806 2.4194 -8.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 1.8186 -7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1624 2.1146 -6.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 0.9028 -6.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 0.3097 -5.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -1.1402 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -1.5047 -4.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6189 -2.0073 -5.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -1.7502 -4.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -2.2594 -5.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -3.2000 -4.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -3.5383 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2495 -6.4916 -4.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -6.5914 -4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5767 1.9267 5.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4624 2.0390 3.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4493 -1.8448 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6155 -1.8208 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1127 -1.6087 -5.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 -0.3801 -4.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 -0.4729 -2.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 -0.2843 -1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -1.5383 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -1.5946 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 -2.9988 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 -0.6078 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -0.7551 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 0.7899 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 1.6788 0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 2.6585 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.4543 2.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 3.3559 3.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 3.1635 4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 4.1444 5.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 4.7931 3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 5.4643 3.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 4.7883 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 4.0319 1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 4.0356 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 3.9270 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 0.6527 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 1.9086 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3358 2.2021 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7535 2.3321 -2.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0851 2.0465 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8653 2.8167 -1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3967 1.9535 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0936 3.9513 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 4.9866 -2.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7374 3.4620 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 4.5042 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 0.7370 -4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 1.3830 -5.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 2.6985 -5.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 3.6205 -6.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 3.9726 -7.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 2.9375 -8.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 1.7540 -7.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1569 -3.0035 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0030 -0.8050 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5986 3.1770 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6593 3.1802 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 4.3606 5.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 5.3531 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 5.8035 4.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 5.8056 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 4.1073 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 4.6365 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 4.8302 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 0.2483 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9993 1.3785 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4001 2.3091 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2485 0.9473 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 3.3087 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2700 1.6152 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6720 4.3003 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3654 4.6885 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 3.3081 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3323 4.2852 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 1.5240 -4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 2.8796 -4.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 4.8038 -7.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 3.4348 -8.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 2.7034 -8.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 1.5379 -8.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 4.1999 -7.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 6.2978 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 4.5805 -4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 5.5253 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 2.3884 -5.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 3.5790 -2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
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119243 1 0
120244 1 0
M END
PDB for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 24.753 10.790 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.363 3.805 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.697 3.035 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.019 12.684 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.039 12.684 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.017 2.625 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.037 2.625 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.360 7.655 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.037 7.651 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.362 5.344 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.028 9.195 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.694 8.425 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.694 3.805 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.693 6.115 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.027 6.885 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.028 4.575 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.362 10.735 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.362 9.194 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.695 10.735 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.695 6.115 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.366 14.584 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.698 3.804 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.643 2.264 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.976 4.574 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.697 16.895 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.365 10.734 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.363 5.345 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.031 3.804 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.361 8.425 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.695 9.195 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.976 6.114 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.364 17.665 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 26.032 15.354 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.698 5.344 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.309 1.495 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.360 4.574 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.694 6.885 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 14.029 6.885 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.693 4.575 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 23.365 12.274 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.643 6.884 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 18.030 16.895 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.032 16.894 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.032 6.114 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.309 -0.045 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 24.698 17.664 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 26.032 7.654 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.975 -0.816 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.309 6.114 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.030 15.355 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 23.365 16.894 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.698 8.424 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.642 -0.046 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.642 6.114 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 20.697 6.115 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.031 13.044 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.642 4.574 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.692 6.884 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 20.697 7.655 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.697 12.275 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.692 3.805 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.363 8.425 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.692 8.425 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.309 4.574 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.364 14.585 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.365 15.354 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 23.365 7.654 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.642 1.495 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 20.697 10.735 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 18.030 7.655 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.026 4.575 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 15.362 7.655 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.029 11.505 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 6.027 3.804 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.360 6.115 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 10.028 6.114 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 11.361 6.884 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 14.029 8.424 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 28.699 15.354 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 26.032 3.034 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -5.976 1.494 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 23.365 3.034 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -7.310 6.884 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 19.364 19.205 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 14.655 5.478 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 24.698 13.044 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -4.643 8.424 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 16.696 17.665 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 27.366 17.664 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 27.366 5.344 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -4.643 -0.815 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 24.698 19.204 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 27.366 8.424 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -1.975 -2.355 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -2.800 7.379 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 16.696 14.585 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 22.031 17.664 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 24.698 9.964 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 0.692 -0.815 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -1.103 7.411 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 2.026 9.195 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -0.642 9.195 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 15.362 6.115 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -4.643 3.804 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 20.697 15.355 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 22.031 9.964 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 18.030 6.115 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 22.031 5.344 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 24.698 14.584 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 23.365 6.114 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -1.975 2.265 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 3.359 3.805 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -1.975 3.804 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 22.031 14.584 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 2.026 6.114 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 22.031 8.424 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 19.364 13.045 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 0.692 2.265 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 19.364 9.965 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 16.696 8.425 0.000 0.00 0.00 O+0 CONECT 1 26 CONECT 2 27 CONECT 3 28 CONECT 4 73 CONECT 5 73 CONECT 6 74 CONECT 7 74 CONECT 8 75 CONECT 9 76 CONECT 10 77 CONECT 11 12 29 CONECT 12 11 37 CONECT 13 16 36 CONECT 14 15 39 CONECT 15 14 75 CONECT 16 13 76 CONECT 17 18 73 CONECT 18 17 78 CONECT 19 30 73 CONECT 20 38 77 CONECT 21 33 79 CONECT 22 34 80 CONECT 23 35 81 CONECT 24 31 104 CONECT 25 32 105 CONECT 26 1 40 106 CONECT 27 2 55 107 CONECT 28 3 82 108 CONECT 29 11 30 77 CONECT 30 19 29 78 CONECT 31 24 41 83 CONECT 32 25 42 84 CONECT 33 21 43 109 CONECT 34 22 44 110 CONECT 35 23 45 111 CONECT 36 13 74 75 CONECT 37 12 75 76 CONECT 38 20 78 85 CONECT 39 14 74 112 CONECT 40 26 56 86 CONECT 41 31 49 87 CONECT 42 32 50 88 CONECT 43 33 46 89 CONECT 44 34 47 90 CONECT 45 35 48 91 CONECT 46 43 51 92 CONECT 47 44 52 93 CONECT 48 45 53 94 CONECT 49 41 64 95 CONECT 50 42 65 96 CONECT 51 46 66 97 CONECT 52 47 67 98 CONECT 53 48 68 99 CONECT 54 57 58 100 CONECT 55 27 59 108 CONECT 56 40 60 114 CONECT 57 54 61 113 CONECT 58 54 63 115 CONECT 59 55 62 116 CONECT 60 56 69 117 CONECT 61 57 71 118 CONECT 62 59 70 119 CONECT 63 58 101 102 CONECT 64 49 104 113 CONECT 65 50 105 117 CONECT 66 51 109 114 CONECT 67 52 110 116 CONECT 68 53 111 118 CONECT 69 60 106 119 CONECT 70 62 107 120 CONECT 71 61 112 115 CONECT 72 78 103 120 CONECT 73 4 5 17 19 CONECT 74 6 7 36 39 CONECT 75 8 15 36 37 CONECT 76 9 16 37 77 CONECT 77 10 20 29 76 CONECT 78 18 30 38 72 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 28 CONECT 83 31 CONECT 84 32 CONECT 85 38 CONECT 86 40 CONECT 87 41 CONECT 88 42 CONECT 89 43 CONECT 90 44 CONECT 91 45 CONECT 92 46 CONECT 93 47 CONECT 94 48 CONECT 95 49 CONECT 96 50 CONECT 97 51 CONECT 98 52 CONECT 99 53 CONECT 100 54 CONECT 101 63 CONECT 102 63 CONECT 103 72 CONECT 104 24 64 CONECT 105 25 65 CONECT 106 26 69 CONECT 107 27 70 CONECT 108 28 55 CONECT 109 33 66 CONECT 110 34 67 CONECT 111 35 68 CONECT 112 39 71 CONECT 113 57 64 CONECT 114 56 66 CONECT 115 58 71 CONECT 116 59 67 CONECT 117 60 65 CONECT 118 61 68 CONECT 119 62 69 CONECT 120 70 72 MASTER 0 0 0 0 0 0 0 0 120 0 264 0 END 3D PDB for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)COMPND HMDB0036942 HETATM 1 C1 UNL 1 6.281 2.419 -8.746 1.00 0.00 C HETATM 2 C2 UNL 1 6.291 1.819 -7.371 1.00 0.00 C HETATM 3 O1 UNL 1 7.162 2.115 -6.524 1.00 0.00 O HETATM 4 O2 UNL 1 5.333 0.903 -6.974 1.00 0.00 O HETATM 5 C3 UNL 1 5.321 0.310 -5.667 1.00 0.00 C HETATM 6 C4 UNL 1 5.615 -1.140 -5.752 1.00 0.00 C HETATM 7 C5 UNL 1 6.761 -1.505 -4.826 1.00 0.00 C HETATM 8 O3 UNL 1 4.619 -2.007 -5.531 1.00 0.00 O HETATM 9 C6 UNL 1 3.636 -1.750 -4.650 1.00 0.00 C HETATM 10 O4 UNL 1 2.365 -2.259 -5.041 1.00 0.00 O HETATM 11 C7 UNL 1 1.654 -3.200 -4.310 1.00 0.00 C HETATM 12 O5 UNL 1 2.228 -3.538 -3.249 1.00 0.00 O HETATM 13 C8 UNL 1 0.346 -3.780 -4.707 1.00 0.00 C HETATM 14 C9 UNL 1 0.702 -4.697 -5.894 1.00 0.00 C HETATM 15 C10 UNL 1 0.892 -6.111 -5.561 1.00 0.00 C HETATM 16 C11 UNL 1 1.250 -6.492 -4.173 1.00 0.00 C HETATM 17 C12 UNL 1 2.754 -6.591 -4.003 1.00 0.00 C HETATM 18 C13 UNL 1 0.768 -7.954 -4.019 1.00 0.00 C HETATM 19 C14 UNL 1 0.577 -5.711 -3.070 1.00 0.00 C HETATM 20 C15 UNL 1 -0.275 -4.673 -3.678 1.00 0.00 C HETATM 21 C16 UNL 1 -1.031 -3.817 -2.733 1.00 0.00 C HETATM 22 C17 UNL 1 -0.670 -3.461 -1.553 1.00 0.00 C HETATM 23 C18 UNL 1 -1.461 -2.589 -0.622 1.00 0.00 C HETATM 24 C19 UNL 1 -2.536 -1.833 -1.319 1.00 0.00 C HETATM 25 C20 UNL 1 -3.449 -1.035 -0.412 1.00 0.00 C HETATM 26 C21 UNL 1 -3.832 0.279 -1.080 1.00 0.00 C HETATM 27 C22 UNL 1 -2.722 -0.548 0.851 1.00 0.00 C HETATM 28 C23 UNL 1 -3.689 0.372 1.489 1.00 0.00 C HETATM 29 C24 UNL 1 -4.586 -0.511 2.335 1.00 0.00 C HETATM 30 O6 UNL 1 -3.933 -0.606 3.558 1.00 0.00 O HETATM 31 C25 UNL 1 -4.483 0.215 4.516 1.00 0.00 C HETATM 32 O7 UNL 1 -3.495 1.200 4.776 1.00 0.00 O HETATM 33 C26 UNL 1 -4.165 2.271 5.365 1.00 0.00 C HETATM 34 C27 UNL 1 -3.404 3.517 5.339 1.00 0.00 C HETATM 35 O8 UNL 1 -3.838 4.589 5.828 1.00 0.00 O HETATM 36 O9 UNL 1 -2.147 3.517 4.746 1.00 0.00 O HETATM 37 C28 UNL 1 -4.667 1.890 6.758 1.00 0.00 C HETATM 38 O10 UNL 1 -3.665 1.493 7.597 1.00 0.00 O HETATM 39 C29 UNL 1 -5.709 0.799 6.499 1.00 0.00 C HETATM 40 O11 UNL 1 -6.577 1.364 5.568 1.00 0.00 O HETATM 41 C30 UNL 1 -7.906 1.403 5.988 1.00 0.00 C HETATM 42 O12 UNL 1 -8.626 0.687 5.036 1.00 0.00 O HETATM 43 C31 UNL 1 -9.970 0.582 5.366 1.00 0.00 C HETATM 44 C32 UNL 1 -10.577 1.927 5.000 1.00 0.00 C HETATM 45 O13 UNL 1 -10.462 2.039 3.616 1.00 0.00 O HETATM 46 C33 UNL 1 -9.863 2.995 5.754 1.00 0.00 C HETATM 47 O14 UNL 1 -10.537 3.172 6.973 1.00 0.00 O HETATM 48 C34 UNL 1 -8.402 2.830 5.934 1.00 0.00 C HETATM 49 O15 UNL 1 -7.706 3.478 4.888 1.00 0.00 O HETATM 50 C35 UNL 1 -4.880 -0.338 5.817 1.00 0.00 C HETATM 51 O16 UNL 1 -3.776 -0.448 6.660 1.00 0.00 O HETATM 52 C36 UNL 1 -3.766 -1.652 7.389 1.00 0.00 C HETATM 53 O17 UNL 1 -3.639 -1.420 8.715 1.00 0.00 O HETATM 54 C37 UNL 1 -3.531 -2.521 9.488 1.00 0.00 C HETATM 55 C38 UNL 1 -4.755 -3.385 9.605 1.00 0.00 C HETATM 56 O18 UNL 1 -5.198 -3.930 8.427 1.00 0.00 O HETATM 57 C39 UNL 1 -2.340 -3.394 9.128 1.00 0.00 C HETATM 58 O19 UNL 1 -1.160 -2.751 9.417 1.00 0.00 O HETATM 59 C40 UNL 1 -2.349 -3.728 7.650 1.00 0.00 C HETATM 60 O20 UNL 1 -1.096 -4.210 7.281 1.00 0.00 O HETATM 61 C41 UNL 1 -2.634 -2.488 6.851 1.00 0.00 C HETATM 62 O21 UNL 1 -2.943 -2.944 5.543 1.00 0.00 O HETATM 63 C42 UNL 1 -4.896 -1.709 1.583 1.00 0.00 C HETATM 64 C43 UNL 1 -6.449 -1.845 1.717 1.00 0.00 C HETATM 65 C44 UNL 1 -4.499 -2.929 2.404 1.00 0.00 C HETATM 66 C45 UNL 1 -4.615 -1.821 0.128 1.00 0.00 C HETATM 67 C46 UNL 1 -4.545 -3.281 -0.225 1.00 0.00 C HETATM 68 C47 UNL 1 -4.105 -3.644 -1.584 1.00 0.00 C HETATM 69 C48 UNL 1 -3.247 -2.666 -2.328 1.00 0.00 C HETATM 70 C49 UNL 1 -4.186 -1.858 -3.243 1.00 0.00 C HETATM 71 C50 UNL 1 -2.324 -3.340 -3.280 1.00 0.00 C HETATM 72 C51 UNL 1 -3.028 -4.589 -3.832 1.00 0.00 C HETATM 73 C52 UNL 1 -1.874 -2.468 -4.431 1.00 0.00 C HETATM 74 C53 UNL 1 -0.647 -2.775 -5.144 1.00 0.00 C HETATM 75 O22 UNL 1 0.113 -1.609 -5.475 1.00 0.00 O HETATM 76 C54 UNL 1 3.635 -0.380 -4.047 1.00 0.00 C HETATM 77 O23 UNL 1 4.584 -0.473 -2.984 1.00 0.00 O HETATM 78 C55 UNL 1 4.003 -0.284 -1.730 1.00 0.00 C HETATM 79 O24 UNL 1 3.971 -1.538 -1.167 1.00 0.00 O HETATM 80 C56 UNL 1 4.456 -1.595 0.099 1.00 0.00 C HETATM 81 C57 UNL 1 4.236 -2.999 0.704 1.00 0.00 C HETATM 82 C58 UNL 1 3.724 -0.608 0.980 1.00 0.00 C HETATM 83 O25 UNL 1 2.362 -0.755 0.928 1.00 0.00 O HETATM 84 C59 UNL 1 4.186 0.790 0.503 1.00 0.00 C HETATM 85 O26 UNL 1 3.133 1.679 0.605 1.00 0.00 O HETATM 86 C60 UNL 1 3.326 2.659 1.594 1.00 0.00 C HETATM 87 O27 UNL 1 2.387 2.454 2.617 1.00 0.00 O HETATM 88 C61 UNL 1 2.492 3.356 3.644 1.00 0.00 C HETATM 89 C62 UNL 1 3.695 3.163 4.522 1.00 0.00 C HETATM 90 O28 UNL 1 3.678 4.144 5.523 1.00 0.00 O HETATM 91 C63 UNL 1 2.404 4.793 3.182 1.00 0.00 C HETATM 92 O29 UNL 1 1.367 5.464 3.825 1.00 0.00 O HETATM 93 C64 UNL 1 2.092 4.788 1.690 1.00 0.00 C HETATM 94 O30 UNL 1 0.949 4.032 1.517 1.00 0.00 O HETATM 95 C65 UNL 1 3.215 4.036 1.004 1.00 0.00 C HETATM 96 O31 UNL 1 2.922 3.927 -0.371 1.00 0.00 O HETATM 97 C66 UNL 1 4.794 0.653 -0.853 1.00 0.00 C HETATM 98 O32 UNL 1 5.002 1.909 -1.405 1.00 0.00 O HETATM 99 C67 UNL 1 6.336 2.202 -1.540 1.00 0.00 C HETATM 100 O33 UNL 1 6.754 2.332 -2.885 1.00 0.00 O HETATM 101 C68 UNL 1 8.085 2.047 -2.988 1.00 0.00 C HETATM 102 C69 UNL 1 8.865 2.817 -1.959 1.00 0.00 C HETATM 103 O34 UNL 1 9.397 1.954 -1.013 1.00 0.00 O HETATM 104 C70 UNL 1 8.094 3.951 -1.333 1.00 0.00 C HETATM 105 O35 UNL 1 7.865 4.987 -2.205 1.00 0.00 O HETATM 106 C71 UNL 1 6.737 3.462 -0.815 1.00 0.00 C HETATM 107 O36 UNL 1 5.852 4.504 -0.999 1.00 0.00 O HETATM 108 C72 UNL 1 4.129 0.737 -4.888 1.00 0.00 C HETATM 109 O37 UNL 1 3.201 1.383 -5.650 1.00 0.00 O HETATM 110 C73 UNL 1 2.947 2.699 -5.348 1.00 0.00 C HETATM 111 O38 UNL 1 3.369 3.621 -6.275 1.00 0.00 O HETATM 112 C74 UNL 1 2.429 3.973 -7.205 1.00 0.00 C HETATM 113 C75 UNL 1 2.090 2.938 -8.225 1.00 0.00 C HETATM 114 O39 UNL 1 1.597 1.754 -7.761 1.00 0.00 O HETATM 115 C76 UNL 1 1.224 4.689 -6.632 1.00 0.00 C HETATM 116 O40 UNL 1 1.194 6.041 -6.890 1.00 0.00 O HETATM 117 C77 UNL 1 1.197 4.429 -5.142 1.00 0.00 C HETATM 118 O41 UNL 1 1.947 5.326 -4.428 1.00 0.00 O HETATM 119 C78 UNL 1 1.607 3.006 -4.826 1.00 0.00 C HETATM 120 O42 UNL 1 1.614 2.862 -3.418 1.00 0.00 O HETATM 121 H1 UNL 1 7.230 2.077 -9.258 1.00 0.00 H HETATM 122 H2 UNL 1 5.454 1.961 -9.293 1.00 0.00 H HETATM 123 H3 UNL 1 6.235 3.508 -8.672 1.00 0.00 H HETATM 124 H4 UNL 1 6.223 0.775 -5.167 1.00 0.00 H HETATM 125 H5 UNL 1 6.043 -1.331 -6.784 1.00 0.00 H HETATM 126 H6 UNL 1 7.716 -1.701 -5.400 1.00 0.00 H HETATM 127 H7 UNL 1 6.998 -0.613 -4.216 1.00 0.00 H HETATM 128 H8 UNL 1 6.526 -2.381 -4.179 1.00 0.00 H HETATM 129 H9 UNL 1 3.867 -2.403 -3.736 1.00 0.00 H HETATM 130 H10 UNL 1 1.569 -4.268 -6.453 1.00 0.00 H HETATM 131 H11 UNL 1 -0.150 -4.606 -6.635 1.00 0.00 H HETATM 132 H12 UNL 1 1.746 -6.492 -6.210 1.00 0.00 H HETATM 133 H13 UNL 1 0.027 -6.727 -5.965 1.00 0.00 H HETATM 134 H14 UNL 1 3.193 -5.791 -4.663 1.00 0.00 H HETATM 135 H15 UNL 1 3.044 -6.477 -2.962 1.00 0.00 H HETATM 136 H16 UNL 1 3.166 -7.547 -4.385 1.00 0.00 H HETATM 137 H17 UNL 1 1.188 -8.333 -3.091 1.00 0.00 H HETATM 138 H18 UNL 1 -0.336 -7.893 -3.957 1.00 0.00 H HETATM 139 H19 UNL 1 1.055 -8.535 -4.917 1.00 0.00 H HETATM 140 H20 UNL 1 1.346 -5.414 -2.361 1.00 0.00 H HETATM 141 H21 UNL 1 -0.118 -6.370 -2.471 1.00 0.00 H HETATM 142 H22 UNL 1 -0.999 -5.309 -4.299 1.00 0.00 H HETATM 143 H23 UNL 1 0.305 -3.843 -1.237 1.00 0.00 H HETATM 144 H24 UNL 1 -0.738 -1.880 -0.114 1.00 0.00 H HETATM 145 H25 UNL 1 -1.765 -3.253 0.200 1.00 0.00 H HETATM 146 H26 UNL 1 -1.999 -1.037 -1.927 1.00 0.00 H HETATM 147 H27 UNL 1 -3.429 0.321 -2.124 1.00 0.00 H HETATM 148 H28 UNL 1 -3.304 1.183 -0.688 1.00 0.00 H HETATM 149 H29 UNL 1 -4.899 0.510 -1.031 1.00 0.00 H HETATM 150 H30 UNL 1 -1.825 0.026 0.462 1.00 0.00 H HETATM 151 H31 UNL 1 -2.324 -1.342 1.454 1.00 0.00 H HETATM 152 H32 UNL 1 -4.418 0.899 0.839 1.00 0.00 H HETATM 153 H33 UNL 1 -3.233 1.186 2.084 1.00 0.00 H HETATM 154 H34 UNL 1 -5.469 0.165 2.564 1.00 0.00 H HETATM 155 H35 UNL 1 -5.346 0.818 4.136 1.00 0.00 H HETATM 156 H36 UNL 1 -5.098 2.447 4.750 1.00 0.00 H HETATM 157 H37 UNL 1 -1.398 3.052 5.258 1.00 0.00 H HETATM 158 H38 UNL 1 -5.192 2.803 7.135 1.00 0.00 H HETATM 159 H39 UNL 1 -3.520 2.131 8.320 1.00 0.00 H HETATM 160 H40 UNL 1 -6.174 0.456 7.420 1.00 0.00 H HETATM 161 H41 UNL 1 -8.046 0.968 6.996 1.00 0.00 H HETATM 162 H42 UNL 1 -10.055 0.348 6.428 1.00 0.00 H HETATM 163 H43 UNL 1 -10.398 -0.241 4.747 1.00 0.00 H HETATM 164 H44 UNL 1 -11.640 1.896 5.309 1.00 0.00 H HETATM 165 H45 UNL 1 -10.828 2.923 3.366 1.00 0.00 H HETATM 166 H46 UNL 1 -10.015 3.947 5.156 1.00 0.00 H HETATM 167 H47 UNL 1 -10.979 4.075 7.022 1.00 0.00 H HETATM 168 H48 UNL 1 -8.098 3.318 6.885 1.00 0.00 H HETATM 169 H49 UNL 1 -7.294 4.320 5.209 1.00 0.00 H HETATM 170 H50 UNL 1 -5.501 -1.255 5.827 1.00 0.00 H HETATM 171 H51 UNL 1 -4.702 -2.170 7.065 1.00 0.00 H HETATM 172 H52 UNL 1 -3.288 -2.154 10.538 1.00 0.00 H HETATM 173 H53 UNL 1 -5.589 -2.813 10.120 1.00 0.00 H HETATM 174 H54 UNL 1 -4.543 -4.215 10.327 1.00 0.00 H HETATM 175 H55 UNL 1 -6.116 -4.259 8.448 1.00 0.00 H HETATM 176 H56 UNL 1 -2.443 -4.326 9.684 1.00 0.00 H HETATM 177 H57 UNL 1 -0.952 -2.689 10.385 1.00 0.00 H HETATM 178 H58 UNL 1 -3.094 -4.492 7.394 1.00 0.00 H HETATM 179 H59 UNL 1 -0.416 -4.068 7.993 1.00 0.00 H HETATM 180 H60 UNL 1 -1.706 -1.893 6.715 1.00 0.00 H HETATM 181 H61 UNL 1 -2.510 -3.824 5.359 1.00 0.00 H HETATM 182 H62 UNL 1 -6.679 -1.873 2.823 1.00 0.00 H HETATM 183 H63 UNL 1 -6.764 -2.834 1.330 1.00 0.00 H HETATM 184 H64 UNL 1 -6.964 -1.043 1.197 1.00 0.00 H HETATM 185 H65 UNL 1 -5.157 -3.805 2.209 1.00 0.00 H HETATM 186 H66 UNL 1 -4.781 -2.633 3.461 1.00 0.00 H HETATM 187 H67 UNL 1 -3.448 -3.157 2.437 1.00 0.00 H HETATM 188 H68 UNL 1 -5.489 -1.429 -0.430 1.00 0.00 H HETATM 189 H69 UNL 1 -4.012 -3.899 0.529 1.00 0.00 H HETATM 190 H70 UNL 1 -5.612 -3.660 -0.101 1.00 0.00 H HETATM 191 H71 UNL 1 -3.600 -4.631 -1.523 1.00 0.00 H HETATM 192 H72 UNL 1 -5.041 -3.834 -2.200 1.00 0.00 H HETATM 193 H73 UNL 1 -5.077 -1.498 -2.738 1.00 0.00 H HETATM 194 H74 UNL 1 -3.682 -1.144 -3.891 1.00 0.00 H HETATM 195 H75 UNL 1 -4.621 -2.577 -4.012 1.00 0.00 H HETATM 196 H76 UNL 1 -2.790 -4.683 -4.936 1.00 0.00 H HETATM 197 H77 UNL 1 -4.124 -4.554 -3.760 1.00 0.00 H HETATM 198 H78 UNL 1 -2.752 -5.510 -3.279 1.00 0.00 H HETATM 199 H79 UNL 1 -2.754 -2.389 -5.107 1.00 0.00 H HETATM 200 H80 UNL 1 -1.723 -1.437 -4.009 1.00 0.00 H HETATM 201 H81 UNL 1 -0.958 -3.070 -6.205 1.00 0.00 H HETATM 202 H82 UNL 1 -0.087 -0.962 -4.752 1.00 0.00 H HETATM 203 H83 UNL 1 2.624 -0.190 -3.610 1.00 0.00 H HETATM 204 H84 UNL 1 2.924 0.002 -1.825 1.00 0.00 H HETATM 205 H85 UNL 1 5.559 -1.457 0.181 1.00 0.00 H HETATM 206 H86 UNL 1 4.869 -3.078 1.584 1.00 0.00 H HETATM 207 H87 UNL 1 3.157 -3.003 0.983 1.00 0.00 H HETATM 208 H88 UNL 1 4.452 -3.728 -0.104 1.00 0.00 H HETATM 209 H89 UNL 1 4.107 -0.799 2.019 1.00 0.00 H HETATM 210 H90 UNL 1 2.003 -0.805 1.869 1.00 0.00 H HETATM 211 H91 UNL 1 4.965 1.086 1.220 1.00 0.00 H HETATM 212 H92 UNL 1 4.305 2.557 2.083 1.00 0.00 H HETATM 213 H93 UNL 1 1.599 3.177 4.301 1.00 0.00 H HETATM 214 H94 UNL 1 3.649 2.190 5.069 1.00 0.00 H HETATM 215 H95 UNL 1 4.659 3.180 3.990 1.00 0.00 H HETATM 216 H96 UNL 1 4.607 4.361 5.827 1.00 0.00 H HETATM 217 H97 UNL 1 3.338 5.353 3.313 1.00 0.00 H HETATM 218 H98 UNL 1 1.749 5.804 4.695 1.00 0.00 H HETATM 219 H99 UNL 1 1.968 5.806 1.311 1.00 0.00 H HETATM 220 HA0 UNL 1 0.277 4.107 2.214 1.00 0.00 H HETATM 221 HA1 UNL 1 4.115 4.637 1.106 1.00 0.00 H HETATM 222 HA2 UNL 1 2.689 4.830 -0.719 1.00 0.00 H HETATM 223 HA3 UNL 1 5.841 0.248 -0.688 1.00 0.00 H HETATM 224 HA4 UNL 1 6.999 1.379 -1.149 1.00 0.00 H HETATM 225 HA5 UNL 1 8.400 2.309 -4.034 1.00 0.00 H HETATM 226 HA6 UNL 1 8.249 0.947 -2.906 1.00 0.00 H HETATM 227 HA7 UNL 1 9.722 3.309 -2.512 1.00 0.00 H HETATM 228 HA8 UNL 1 10.270 1.615 -1.287 1.00 0.00 H HETATM 229 HA9 UNL 1 8.672 4.300 -0.473 1.00 0.00 H HETATM 230 HB0 UNL 1 7.365 4.689 -2.985 1.00 0.00 H HETATM 231 HB1 UNL 1 6.846 3.308 0.274 1.00 0.00 H HETATM 232 HB2 UNL 1 5.332 4.285 -1.836 1.00 0.00 H HETATM 233 HB3 UNL 1 4.497 1.524 -4.150 1.00 0.00 H HETATM 234 HB4 UNL 1 3.658 2.880 -4.457 1.00 0.00 H HETATM 235 HB5 UNL 1 2.948 4.804 -7.814 1.00 0.00 H HETATM 236 HB6 UNL 1 1.369 3.435 -8.942 1.00 0.00 H HETATM 237 HB7 UNL 1 2.979 2.703 -8.869 1.00 0.00 H HETATM 238 HB8 UNL 1 0.766 1.538 -8.282 1.00 0.00 H HETATM 239 HB9 UNL 1 0.323 4.200 -7.055 1.00 0.00 H HETATM 240 HC0 UNL 1 0.384 6.298 -7.395 1.00 0.00 H HETATM 241 HC1 UNL 1 0.116 4.581 -4.845 1.00 0.00 H HETATM 242 HC2 UNL 1 1.473 5.525 -3.571 1.00 0.00 H HETATM 243 HC3 UNL 1 0.781 2.388 -5.239 1.00 0.00 H HETATM 244 HC4 UNL 1 1.103 3.579 -2.981 1.00 0.00 H CONECT 1 2 121 122 123 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 108 124 CONECT 6 7 8 125 CONECT 7 126 127 128 CONECT 8 9 CONECT 9 10 76 129 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 20 74 CONECT 14 15 130 131 CONECT 15 16 132 133 CONECT 16 17 18 19 CONECT 17 134 135 136 CONECT 18 137 138 139 CONECT 19 20 140 141 CONECT 20 21 142 CONECT 21 22 22 71 CONECT 22 23 143 CONECT 23 24 144 145 CONECT 24 25 69 146 CONECT 25 26 27 66 CONECT 26 147 148 149 CONECT 27 28 150 151 CONECT 28 29 152 153 CONECT 29 30 63 154 CONECT 30 31 CONECT 31 32 50 155 CONECT 32 33 CONECT 33 34 37 156 CONECT 34 35 35 36 CONECT 36 157 CONECT 37 38 39 158 CONECT 38 159 CONECT 39 40 50 160 CONECT 40 41 CONECT 41 42 48 161 CONECT 42 43 CONECT 43 44 162 163 CONECT 44 45 46 164 CONECT 45 165 CONECT 46 47 48 166 CONECT 47 167 CONECT 48 49 168 CONECT 49 169 CONECT 50 51 170 CONECT 51 52 CONECT 52 53 61 171 CONECT 53 54 CONECT 54 55 57 172 CONECT 55 56 173 174 CONECT 56 175 CONECT 57 58 59 176 CONECT 58 177 CONECT 59 60 61 178 CONECT 60 179 CONECT 61 62 180 CONECT 62 181 CONECT 63 64 65 66 CONECT 64 182 183 184 CONECT 65 185 186 187 CONECT 66 67 188 CONECT 67 68 189 190 CONECT 68 69 191 192 CONECT 69 70 71 CONECT 70 193 194 195 CONECT 71 72 73 CONECT 72 196 197 198 CONECT 73 74 199 200 CONECT 74 75 201 CONECT 75 202 CONECT 76 77 108 203 CONECT 77 78 CONECT 78 79 97 204 CONECT 79 80 CONECT 80 81 82 205 CONECT 81 206 207 208 CONECT 82 83 84 209 CONECT 83 210 CONECT 84 85 97 211 CONECT 85 86 CONECT 86 87 95 212 CONECT 87 88 CONECT 88 89 91 213 CONECT 89 90 214 215 CONECT 90 216 CONECT 91 92 93 217 CONECT 92 218 CONECT 93 94 95 219 CONECT 94 220 CONECT 95 96 221 CONECT 96 222 CONECT 97 98 223 CONECT 98 99 CONECT 99 100 106 224 CONECT 100 101 CONECT 101 102 225 226 CONECT 102 103 104 227 CONECT 103 228 CONECT 104 105 106 229 CONECT 105 230 CONECT 106 107 231 CONECT 107 232 CONECT 108 109 233 CONECT 109 110 CONECT 110 111 119 234 CONECT 111 112 CONECT 112 113 115 235 CONECT 113 114 236 237 CONECT 114 238 CONECT 115 116 117 239 CONECT 116 240 CONECT 117 118 119 241 CONECT 118 242 CONECT 119 120 243 CONECT 120 244 END SMILES for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O INCHI for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102) Structure for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)
3D Structure for HMDB0036942 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H124O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1733.794 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1732.756718092 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 325489-44-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VJZCSBCQSQEMOM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB015911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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