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CHEBI:71613 - (25R)-Δ4-dafachronic acid

ChEBI IDCHEBI:71613
ChEBI Name(25R)-Δ4-dafachronic acid
Stars
ASCII Name(25R)-Delta(4)-dafachronic acid
DefinitionA cholestanoid that is (5α,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group.
Last Modified17 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
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)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyPSXQJZDFWDKBIP-MNVVPKPGSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
ChEBI Ontology
Outgoing Relation(s)
(25R)-Δ4-dafachronic acid (CHEBI:71613) is a Δ4-dafachronic acid (CHEBI:78686)
(25R)-Δ4-dafachronic acid (CHEBI:71613) is conjugate acid of (25R)-Δ4-dafachronate (CHEBI:71570)
Incoming Relation(s)
(25R)-Δ4-dafachronate (CHEBI:71570) is conjugate base of (25R)-Δ4-dafachronic acid (CHEBI:71613)
IUPAC Name 
(5α,25R)-3-oxocholest-4-en-26-oic acid
Synonyms  Source
(25R)-3-ketocholest-4-en-26-oic acidChEBI
(25R),26-3-keto-4-cholestenoic acidChEBI
Manual XrefsDatabases
US2007219173Patent
Registry NumbersSources
Reaxys:10043384Reaxys
Citations