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

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heptan-2-one

	Properties	Image
MNX_ID	MNXM56141
reference	chebi:5672
formula	C₇H₁₄O
global charge	0
mol weight	114.188
InChIKey	CATSNJVOTSVZJV-UHFFFAOYSA-N
InChI	InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
SMILES	CCCCCC(C)=O

MNX internals

InChI (mnx)	InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][C:7]([CH3:2])=[O:8]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
CHEBI:5672 chebi:5672 CATSNJVOTSVZJV-UHFFFAOYSA-N	heptan-2-one 2-Heptanone Heptan-2-one Methyl n-amyl ketone butylacetone methyl pentyl ketone n-amyl methyl ketone n-pentyl methyl ketone
hmdb:HMDB0003671 CATSNJVOTSVZJV-UHFFFAOYSA-N	2-Heptanone 1-Methylhexanal 2-Oxoheptane 2-heptanone Amyl methyl ketone Butylacetone Heptan-2-one Methyl N-amyl ketone Methyl N-pentyl ketone Methyl amyl ketone Methyl pentyl ketone Methyl-N-amyl ketone N-Amyl methyl ketone N-Pentyl methyl ketone Pentyl methyl ketone heptan-2-one
seed.compound:cpd05292 seedM:cpd05292 kegg.compound:C08380 keggC:C08380 CATSNJVOTSVZJV-UHFFFAOYSA-N	2-Heptanone Heptan-2-one Methyl n-amyl ketone
sabiork.compound:10475 sabiorkM:10475 CATSNJVOTSVZJV-UHFFFAOYSA-N	Heptan-2-one 2-Heptanone Methyl n-amyl ketone
envipath:...f6544c2582df envipathM:...f6544c2582df envipath:...a95da2dd8e8e envipathM:...a95da2dd8e8e CATSNJVOTSVZJV-UHFFFAOYSA-N	compound 0066064
SLM:000597955 slm:000597955 CATSNJVOTSVZJV-UHFFFAOYSA-N	heptan-2-one
lipidmaps:LMFA12000004 lipidmapsM:LMFA12000004 CATSNJVOTSVZJV-UHFFFAOYSA-N	heptan-2-one heptan-2-one
hmdb:HMDB03671 keggC:M_C08380 seedM:M_cpd05292	secondary/obsolete/fantasy identifier