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CHEBI:230723 - lithocholic acid 3-o-glucuronide

Default Structure
ChEBI IDCHEBI:230723
ChEBI Namelithocholic acid 3-o-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O9
Net Charge0
Average Mass552.705
Monoisotopic Mass552.32983
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
InChIKeyGIQXKAXWRLHLDD-VOJQCDQYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
lithocholic acid 3-o-glucuronide (CHEBI:230723) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
112415ChemSpider
HMDB0002513HMDB
LMST05010066LIPID MAPS