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

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4-methylpentanal

	Properties	Image
MNX_ID	MNXM992
reference	chebi:17998
formula	C₆H₁₂O
global charge	0
mol weight	100.161
InChIKey	JGEGJYXHCFUMJF-UHFFFAOYSA-N
InChI	InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
SMILES	CC(C)CCC=O

MNX internals

InChI (mnx)	InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
SMILES (mnx)	[CH3:1][CH:6]([CH3:2])[CH2:4][CH2:3][CH:5]=[O:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	16
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-193046 reactomeM:R-ALL-193046 reactome:R-ALL-196095 reactomeM:R-ALL-196095 CHEBI:17998 chebi:17998 JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-methylpentanal 4-Methyl valeraldehyde 4-Methylpentanal Isocaproaldehyde Isohexanal
bigg.metabolite:4mptnl biggM:4mptnl JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-Methylpentanal
hmdb:HMDB0001318 JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-Methylpentanal 4-Methyl valeraldehyde 4-Methyl-valeraldehyde 4-Methylvaleraldehyde 4-methylpentanal Isocaproaldehyde Isocaproaldehyde: 4-methyl-pentanal Isohexana Isohexanal isocaproaldehyde
sabiork.compound:2409 sabiorkM:2409 kegg.compound:C02373 keggC:C02373 JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-Methylpentanal Isocaproaldehyde Isohexanal
SLM:000390241 slm:000390241 JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-methylpentanal
vmhM:4mptnl vmhmetabolite:4mptnl JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-methylpentanal 4-methylpentanal
metacyc.compound:4-METHYLPENTANAL metacycM:4-METHYLPENTANAL JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-methylpentanal isocaproaldehyde isohexanal
seed.compound:cpd01585 seedM:cpd01585 JGEGJYXHCFUMJF-UHFFFAOYSA-N	Isohexanal 4-Methylpentanal 4-methylpentanal Isocaproaldehyde isocaproaldehyde isohexanal
hmdb:HMDB01318 chebi:12028 chebi:1901 chebi:20449 chebi:44083 biggM:M_4mptnl keggC:M_C02373 seedM:M_cpd01585 vmhM:M_4mptnl	secondary/obsolete/fantasy identifier