CHEBI:78602 - isoursodeoxycholate

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ChEBI Name isoursodeoxycholate
ChEBI ID CHEBI:78602
Definition A steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Lucila Aimo
Supplier Information
Download Molfile XML SDF
Formula C24H39O4
Net Charge -1
Average Mass 391.56460
Monoisotopic Mass 391.28538
InChI InChI=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
InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M
SMILES C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEBI Ontology
Outgoing isoursodeoxycholate (CHEBI:78602) is a steroid acid anion (CHEBI:50160)
isoursodeoxycholate (CHEBI:78602) is conjugate base of isoursodeoxycholic acid (CHEBI:43419)
Incoming isoursodeoxycholic acid (CHEBI:43419) is conjugate acid of isoursodeoxycholate (CHEBI:78602)
IUPAC Name
(3β,5β,7β)-3,7-dihydroxycholan-24-oate
Synonym Source
3β,7β-dihydroxy-5β-cholan-24-oate UniProt
Last Modified
12 August 2014