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CHEBI:89129 - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine

ChEBI IDCHEBI:89129
ChEBI NameN-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
Stars
DownloadsMolfile
FormulaC26H43NO8S
Net Charge0
Average Mass529.696
Monoisotopic Mass529.27094
SMILES[H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyDKXXSIJHWWVNMO-XROMFQGDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) faeces (UBERON:0001988) PubMed (22664055)
ChEBI Ontology
Outgoing Relation(s)
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (CHEBI:89129) is a bile acid glycine conjugate (CHEBI:36255)
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (CHEBI:89129) is conjugate acid of glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531)
Incoming Relation(s)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) is conjugate base of N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (CHEBI:89129)
Synonyms  Source
Glycoursodeoxycholic acid 3-sulphateHMDB
Glycoursodeoxycholic acid 3-sulfateHMDB
2-[(4R)-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acidHMDB
Manual XrefsDatabases
HMDB0002409HMDB
Registry NumbersSources
CAS:133429-88-6KEGG COMPOUND
Citations