MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Okenone

	Properties	Image
MNX_ID	MNXM12514
reference	chebi:80417
formula	C₄₁H₅₄O₂
global charge	0
mol weight	578.881
InChIKey	FSQZIFSGNDUYRQ-TYKRLFMMSA-N
InChI	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+
SMILES	COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(C)=C(C)C=C1

MNX internals

InChI (mnx)	InChI=1/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+
SMILES (mnx)	[CH3:1][C:31](=[CH:17]\[CH:12]=[CH:13]\[CH:18]=[C:32]([CH3:2])\[CH:20]=[CH:15]\[CH:22]=[C:34]([CH3:4])\[CH:25]=[CH:27]\[C:39]1=[C:38]([CH3:8])[C:37]([CH3:7])=[C:35]([CH3:5])[CH:26]=[CH:28]1)/[CH:19]=[CH:14]/[CH:21]=[C:33]([CH3:3])/[CH:23]=[CH:16]/[CH:24]=[C:36](\[CH3:6])[C:40]([CH2:29][CH2:30][C:41]([CH3:9])([CH3:10])[O:43][CH3:11])=[O:42]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:80417 chebi:80417 kegg.compound:C16280 keggC:C16280 FSQZIFSGNDUYRQ-TYKRLFMMSA-N	Okenone
lipidmaps:LMPR01070622 lipidmapsM:LMPR01070622 FSQZIFSGNDUYRQ-TYKRLFMMSA-N	Okenone 1'-Methoxy-1',2'-dihydro-chi,psi-caroten-4'-one
seed.compound:cpd14996 seedM:cpd14996 FSQZIFSGNDUYRQ-TYKRLFMMSA-N	Okenone 1'-methoxy-1',2'-dihydro-chi,psi-caroten-4'-one okenone
metacyc.compound:CPD-17304 metacycM:CPD-17304 FSQZIFSGNDUYRQ-TYKRLFMMSA-N	okenone 1'-methoxy-1',2'-dihydro-chi,psi-caroten-4'-one
keggC:M_C16280 seedM:M_cpd14996	secondary/obsolete/fantasy identifier