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CHEBI:78701 - (5α)-3-oxocholestan-26-oic acid

ChEBI IDCHEBI:78701
ChEBI Name(5α)-3-oxocholestan-26-oic acid
Stars
ASCII Name(5alpha)-3-oxocholestan-26-oic acid
DefinitionA cholestanoid that is (5α)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group.
Last Modified28 March 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(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)/t17-,18?,19+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyVJABJEQGFJMMDO-DHOKGTGGSA-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)
(5α)-3-oxocholestan-26-oic acid (CHEBI:78701) is a 3-oxo-5α-steroid (CHEBI:13601)
(5α)-3-oxocholestan-26-oic acid (CHEBI:78701) is a cholestanoid (CHEBI:50401)
(5α)-3-oxocholestan-26-oic acid (CHEBI:78701) is a dafachronic acids (CHEBI:78698)
Incoming Relation(s)
(5α,25S)-3-oxocholestan-26-oic acid (CHEBI:71607) is a (5α)-3-oxocholestan-26-oic acid (CHEBI:78701)
IUPAC Name 
(5α)-3-oxocholestan-26-oic acid
Synonyms  Source
3-oxo-5α-cholestan-26-oic acidChEBI
dafachronic acidChEBI