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

ChEBI IDCHEBI:89282
ChEBI Name(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid
Stars
DownloadsMolfile
FormulaC32H51NO12
Net Charge0
Average Mass641.755
Monoisotopic Mass641.34113
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)C([C@H](C)CCC(=O)NCC(=O)O)CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyBWWWIHHYPYDOJQ-BSGVGGAOSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22624806)
ChEBI Ontology
Outgoing Relation(s)
(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  Source
(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 acidHMDB
Glycocholic acid 3-glucuronideHMDB
Manual XrefsDatabases
HMDB0002472HMDB
Registry NumbersSources
CAS:99794-78-2KEGG COMPOUND
Citations