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CHEBI:71614 - (25R)-Δ7-dafachronic acid

ChEBI IDCHEBI:71614
ChEBI Name(25R)-Δ7-dafachronic acid
Stars
ASCII Name(25R)-Delta(7)-dafachronic acid
DefinitionA cholestanoid that is (5α,25R)-cholest-7-en-26-oic acid substituted at position 3 by an oxo group.
Last Modified5 December 2013
SubmitterSteve
DownloadsMolfile
FormulaC27H42O3
Net Charge0
Average Mass414.630
Monoisotopic Mass414.31340
SMILES[H][C@@]12CC=C3[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/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/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1
InChIKeySQTAVUCHOVVOFD-QAIVWSEESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(25R)-Δ7-dafachronic acid (CHEBI:71614) is a 3-oxo Δ7-steroid (CHEBI:71598)
(25R)-Δ7-dafachronic acid (CHEBI:71614) is a cholestanoid (CHEBI:50401)
(25R)-Δ7-dafachronic acid (CHEBI:71614) is a monocarboxylic acid (CHEBI:25384)
(25R)-Δ7-dafachronic acid (CHEBI:71614) is a steroid acid (CHEBI:47891)
(25R)-Δ7-dafachronic acid (CHEBI:71614) is conjugate acid of (25R)-Δ7-dafachronate (CHEBI:71569)
Incoming Relation(s)
(25R)-Δ7-dafachronate (CHEBI:71569) is conjugate base of (25R)-Δ7-dafachronic acid (CHEBI:71614)
IUPAC Name 
(5α,25R)-3-oxocholest-7-en-26-oic acid
Synonym  Source
(25R)-3-ketocholest-7-en-26-oic acidChEBI
Registry NumbersSources
Reaxys:18860643Reaxys
Citations