CHEBI:89282 - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

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ChEBI Name (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid ChEBI ID CHEBI:89282 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C32H51NO12 Net Charge 0 Average Mass 641.748 Monoisotopic Mass 641.34113 InChI InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 InChIKey BWWWIHHYPYDOJQ-BSGVGGAOSA-N SMILES C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)(C(CC4)[C@@H](CCC(NCC(O)=O)=O)C)C)[H])[H])[H])C)[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O Metabolite of Species Details Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed ChEBI Ontology Outgoing (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid (CHEBI:89282) is a steroid glucosiduronic acid (CHEBI:26763) Synonyms Sources (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid HMDB Glycocholic acid 3-glucuronide HMDB Manual Xref Database HMDB0002472 HMDB View more database links Registry Number Type Source 99794-78-2 CAS Registry Number KEGG COMPOUND Citations Types Sources 22624806 PubMed citation Europe PMC 6120809 PubMed citation Europe PMC