CHEBI:85550 - 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate ChEBI ID CHEBI:85550 ChEBI ASCII Name 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate Definition A steroid acid anion that is the conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic 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 Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C22H31O4 Net Charge -1 Average Mass 359.47970 Monoisotopic Mass 359.22278 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O ChEBI Ontology Outgoing 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550) is a steroid acid anion (CHEBI:50160) 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550) is conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid (CHEBI:85910) Incoming 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid (CHEBI:85910) is conjugate acid of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550) Synonym Source 9α-hydroxy-3-oxochol-4-en-22-oate UniProt Manual Xref Database CPD-13744 MetaCyc View more database links Citation Type Source 21987574 PubMed citation SUBMITTER Last Modified 25 July 2017