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CHEBI:78602 - isoursodeoxycholate

ChEBI IDCHEBI:78602
ChEBI Nameisoursodeoxycholate
Stars
DefinitionA steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified12 August 2014
Submitterlaimo
DownloadsMolfile
FormulaC24H39O4
Net Charge-1
Average Mass391.572
Monoisotopic Mass391.28538
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)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyRUDATBOHQWOJDD-DNMBCGTGSA-M
ChEBI Ontology
Outgoing Relation(s)
isoursodeoxycholate (CHEBI:78602) is a steroid acid anion (CHEBI:50160)
isoursodeoxycholate (CHEBI:78602) is conjugate base of isoursodeoxycholic acid (CHEBI:43419)
Incoming Relation(s)
isoursodeoxycholic acid (CHEBI:43419) is conjugate acid of isoursodeoxycholate (CHEBI:78602)
IUPAC Name 
(3β,5β,7β)-3,7-dihydroxycholan-24-oate
UniProt Name  Source
3β,7β-dihydroxy-5β-cholan-24-oateUniProt