CHEBI:63824 - (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate

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ChEBI Name (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate
ChEBI ID CHEBI:63824
ChEBI ASCII Name (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate
Definition 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H45O6
Net Charge -1
Average Mass 465.64260
Monoisotopic Mass 465.32216
InChI InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey FAYYTQMQTAKHRM-ASDSSCPRSA-M
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@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O
ChEBI Ontology
Outgoing (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63824) is a 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63823)
(24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63824) is conjugate base of (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:63820)
Incoming (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:63820) is conjugate acid of (24S)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oate (CHEBI:63824)
Synonym Source
tetraHCA ChEBI
Last Modified
06 February 2012