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

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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

Download	Molfile XML SDF

Formula

C17H28O3

Net Charge

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.

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

Registry Number	Type	Source
9925474	Reaxys Registry Number	Reaxys

Last Modified

19 July 2011