CHEBI:85674 - 3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−)
ChEBI ID CHEBI:85674
ChEBI ASCII Name 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-)
Definition A monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Lucila Aimo
Supplier Information
Download Molfile XML SDF
Formula C27H45O5
Net Charge -1
Average Mass 449.64370
Monoisotopic Mass 449.32725
InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey CNWPIIOQKZNXBB-VCVMUKOKSA-M
SMILES C[C@H](CCCC(C)C([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]3C[C@H](O)[C@]12C
ChEBI Ontology
Outgoing 3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−) (CHEBI:85674) is a monocarboxylic acid anion (CHEBI:35757)
3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−) (CHEBI:85674) is conjugate base of 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
Incoming 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is conjugate acid of 3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−) (CHEBI:85674)
IUPAC Name
3α,7α,12α-trihydroxy-5β-cholestan-26-oate
Synonyms Sources
3α,7α,12α-trihydroxy-5β-cholestan-26-oate KEGG COMPOUND
3α,7α,12α-trihydroxy-5β-cholestan-26-oate UniProt
3α,7α,12α-trihydroxy-5β-cholestanate KEGG COMPOUND
3α,7α,12α-trihydroxy-5β-cholestanoate KEGG COMPOUND
3α,7α,12α-trihydroxy-5β-cholestanoate(1−) SUBMITTER
Manual Xrefs Databases
C04722 KEGG COMPOUND
HMDB0000601 HMDB
LMST04030001 LIPID MAPS
View more database links
Citation Waiting for Citations Type Source
1708392 PubMed citation SUBMITTER
Last Modified
12 May 2015