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CHEBI:132030 - glycoursodeoxycholate

ChEBI IDCHEBI:132030
ChEBI Nameglycoursodeoxycholate
Stars
DefinitionA N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified13 March 2019
Submitterlaimo
DownloadsMolfile
FormulaC26H42NO5
Net Charge-1
Average Mass448.624
Monoisotopic Mass448.30685
SMILES[H][C@@]12C[C@H](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/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyGHCZAUBVMUEKKP-XROMFQGDSA-M
ChEBI Ontology
Outgoing Relation(s)
glycoursodeoxycholate (CHEBI:132030) is a N-acylglycinate (CHEBI:57670)
glycoursodeoxycholate (CHEBI:132030) is a cholanic acid conjugate anion (CHEBI:131879)
glycoursodeoxycholate (CHEBI:132030) is conjugate base of glycoursodeoxycholic acid (CHEBI:89929)
Incoming Relation(s)
glycoursodeoxycholate 3-sulfate(2−) (CHEBI:234531) has functional parent glycoursodeoxycholate (CHEBI:132030)
glycoursodeoxycholic acid (CHEBI:89929) is conjugate acid of glycoursodeoxycholate (CHEBI:132030)
IUPAC Name 
N-(3α,7β-dihydroxy-5β-cholan-24-oyl)glycinate
Synonyms  Source
N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycinateChEBI
N-ursodeoxycholoylglycinateChEBI
{[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino}acetateIUPAC
UniProt Name  Source
glycoursodeoxycholateUniProt
Registry NumbersSources
Reaxys:4301713Reaxys
Citations