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

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2-octanone

	Properties	Image
MNX_ID	MNXM99911
reference	chebi:87434
formula	C₈H₁₆O
global charge	0
mol weight	128.215
InChIKey	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChI	InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
SMILES	CCCCCCC(C)=O

MNX internals

InChI (mnx)	InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8]([CH3:2])=[O:9]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87434 chebi:87434 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	2-octanone n-hexyl methyl ketone octan-2-one
hmdb:HMDB0031294 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	2-Octanone 2-octanone FEMA 2802 Hexyl methyl ketone N-Hexyl methyl ketone Octan-2-one octan-2-one
metacyc.compound:CPD-18988 metacycM:CPD-18988 seed.compound:cpd33751 seedM:cpd33751 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	2-octanone
sabiork.compound:25799 sabiorkM:25799 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	Octan-2-one
lipidmaps:LMFA12000054 lipidmapsM:LMFA12000054 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	Octan-2-one Octan-2-one
hmdb:HMDB31294 seedM:M_cpd33751	secondary/obsolete/fantasy identifier