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CHEBI:71541 - (25S)-Δ4-dafachronate

Default Structure
ChEBI IDCHEBI:71541
ChEBI Name(25S)-Δ4-dafachronate
Stars
ASCII Name(25S)-Delta(4)-dafachronate
DefinitionA steroid acid anion that is the conjugate base of (25S)-Δ4-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified20 November 2014
SubmitterAlan Bridge
DownloadsMolfile
FormulaC27H41O3
Net Charge-1
Average Mass413.622
Monoisotopic Mass413.30612
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC[C@H](C)C(=O)[O-]
InChIInChI=1S/C27H42O3/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/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyPSXQJZDFWDKBIP-KMPPVSSLSA-M
ChEBI Ontology
Outgoing Relation(s)
(25S)-Δ4-dafachronate (CHEBI:71541) is a Δ4-dafachronate (CHEBI:78358)
(25S)-Δ4-dafachronate (CHEBI:71541) is conjugate base of (25S)-Δ4-dafachronic acid (CHEBI:71560)
Incoming Relation(s)
(25S)-Δ4-dafachronic acid (CHEBI:71560) is conjugate acid of (25S)-Δ4-dafachronate (CHEBI:71541)
IUPAC Name 
(25S)-3-oxocholest-4-en-26-oate
Synonyms  Source
(25S),26-3-keto-4-cholestenoateSUBMITTER
(25S)-3-ketocholest-4-en-26-oateSUBMITTER
dafa#2(1−)ChEBI
dafa#2 anionChEBI
Δ4-DASUBMITTER
Δ4-dafachronateSUBMITTER
UniProt Name  Source
(25S)-3-oxocholest-4-en-26-oateUniProt
Citations