CHEBI:157654 - cholest-1,4-dien-3-one

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name cholest-1,4-dien-3-one
ChEBI ID CHEBI:157654
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C27H42O
Net Charge 0
Average Mass 382.632
Monoisotopic Mass 382.32357
InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey AARSTNLEOKIRTL-GYKMGIIDSA-N
SMILES [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(C=C4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H])C
ChEBI Ontology
Outgoing cholest-1,4-dien-3-one (CHEBI:157654) is a 3-oxo-Δ4 steroid (CHEBI:47909)
cholest-1,4-dien-3-one (CHEBI:157654) is a cholestanoid (CHEBI:50401)
Synonym Source
cholest-1,4-dien-3-one UniProt
Manual Xref Database
CPD-13679 MetaCyc accession
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Citation Waiting for Citations Type Source
28482186 PubMed citation SUBMITTER