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CHEBI:71568 - (25S)-dafachronate

ChEBI IDCHEBI:71568
ChEBI Name(25S)-dafachronate
Stars
ASCII Name(25S)-dafachronate
DefinitionA steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified16 January 2013
SubmitterAlan Bridge
DownloadsMolfile
FormulaC27H43O3
Net Charge-1
Average Mass415.638
Monoisotopic Mass415.32177
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC[C@H](C)C(=O)[O-])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyVJABJEQGFJMMDO-SVXMJBLUSA-M
ChEBI Ontology
Outgoing Relation(s)
(25S)-dafachronate (CHEBI:71568) is a steroid acid anion (CHEBI:50160)
(25S)-dafachronate (CHEBI:71568) is conjugate base of (5α,25S)-3-oxocholestan-26-oic acid (CHEBI:71607)
Incoming Relation(s)
(5α,25S)-3-oxocholestan-26-oic acid (CHEBI:71607) is conjugate acid of (25S)-dafachronate (CHEBI:71568)
IUPAC Name 
(5α,25S)-3-oxocholestan-26-oate
Citations