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

ChEBI IDCHEBI:85674
ChEBI Name3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−)
Stars
ASCII Name3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-)
DefinitionA monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid.
Last Modified12 May 2015
Submitterlaimo
DownloadsMolfile
FormulaC27H45O5
Net Charge-1
Average Mass449.652
Monoisotopic Mass449.32725
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)C(=O)[O-])[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyCNWPIIOQKZNXBB-VCVMUKOKSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
3α,7α,12α-trihydroxy-5β-cholestanoate(1−)SUBMITTER
3α,7α,12α-trihydroxy-5β-cholestanoateKEGG COMPOUND
3α,7α,12α-trihydroxy-5β-cholestanateKEGG COMPOUND
3α,7α,12α-trihydroxy-5β-cholestan-26-oateKEGG COMPOUND
UniProt Name  Source
3α,7α,12α-trihydroxy-5β-cholestan-26-oateUniProt
Manual XrefsDatabases
C04722KEGG COMPOUND
HMDB0000601HMDB
LMST04030001LIPID MAPS
Citations