EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:78358 - Δ4-dafachronate

ChEBI IDCHEBI:78358
ChEBI NameΔ4-dafachronate
Stars
ASCII NameDelta(4)-dafachronate
DefinitionA steroid acid anion that is the conjugate base of Δ4-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified17 July 2014
SubmitterKAX
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)CCCC(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-NNWQCNCGSA-M
ChEBI Ontology
Outgoing Relation(s)
Δ4-dafachronate (CHEBI:78358) is a steroid acid anion (CHEBI:50160)
Δ4-dafachronate (CHEBI:78358) is conjugate base of Δ4-dafachronic acid (CHEBI:78686)
Incoming Relation(s)
(25R)-Δ4-dafachronate (CHEBI:71570) is a Δ4-dafachronate (CHEBI:78358)
(25S)-Δ4-dafachronate (CHEBI:71541) is a Δ4-dafachronate (CHEBI:78358)
Δ4-dafachronic acid (CHEBI:78686) is conjugate acid of Δ4-dafachronate (CHEBI:78358)
IUPAC Name 
3-oxocholest-4-en-26-oate
UniProt Name  Source
3-oxocholest-4-en-26-oateUniProt
Citations