CHEBI:48413 - (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone

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ChEBI Name (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
ChEBI ID CHEBI:48413
ChEBI ASCII Name (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
Definition An alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H28O3
Net Charge 0
Average Mass 280.40240
Monoisotopic Mass 280.20384
InChI InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1
InChIKey ZPVUPRFPDITERC-XKOQRQEVSA-N
SMILES CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\C)=C\CCC(C)C
Roles Classification
Application(s): angiogenesis inhibitor
An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.
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ChEBI Ontology
Outgoing (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48413) has functional parent fumagalone (CHEBI:48530)
(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48413) has role angiogenesis inhibitor (CHEBI:48422)
(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone (CHEBI:48413) is a alicyclic ketone (CHEBI:36132)
IUPAC Name
(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
Synonym Source
2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone Patent
Manual Xref Database
FR2872511 Patent
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Registry Number Type Source
9925474 Reaxys Registry Number Reaxys
Last Modified
19 July 2011