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

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hexan-3-one

	Properties	Image
MNX_ID	MNXM18357
reference	chebi:89891
formula	C₆H₁₂O
global charge	0
mol weight	100.161
InChIKey	PFCHFHIRKBAQGU-UHFFFAOYSA-N
InChI	InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
SMILES	CCCC(=O)CC

MNX internals

InChI (mnx)	InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
SMILES (mnx)	[CH3:1][CH2:3][CH2:5][C:6]([CH2:4][CH3:2])=[O:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:89891 chebi:89891 PFCHFHIRKBAQGU-UHFFFAOYSA-N	hexan-3-one 3-Oxohexane 3-hexanone Ethyl n-propyl ketone Ethyl propyl ketone
sabiork.compound:31506 sabiorkM:31506 PFCHFHIRKBAQGU-UHFFFAOYSA-N	3-Hexanone
CHEBI:229251 chebi:229251 PFCHFHIRKBAQGU-UHFFFAOYSA-N	3-Hexanone-2,2,4,4-d4 2,2,4,4-tetradeuteriohexan-3-one
hmdb:HMDB0000753 PFCHFHIRKBAQGU-UHFFFAOYSA-N	3-Hexanone 3-Oxohexane 3-hexanone Ethyl N-propyl ketone Ethyl propyl ketone Hexan-3-one hexan-3-one
seed.compound:cpd23785 seedM:cpd23785 PFCHFHIRKBAQGU-UHFFFAOYSA-N	3-hexanone 3-oxohexane ethyl propyl ketone hexan-3-one
lipidmaps:LMFA12000049 lipidmapsM:LMFA12000049 PFCHFHIRKBAQGU-UHFFFAOYSA-N	Hexan-3-one Hexan-3-one
SLM:000597960 slm:000597960 PFCHFHIRKBAQGU-UHFFFAOYSA-N	hexan-3-one
metacyc.compound:CPD-13223 metacycM:CPD-13223 PFCHFHIRKBAQGU-UHFFFAOYSA-N	hexan-3-one (E)-2-hexen-4-one (E)-2-hexene-4-one 3-hexanone 3-oxohexane 4-hexen-3-one, (4E)- ethyl propyl ketone
hmdb:HMDB00753 seedM:M_cpd23785	secondary/obsolete/fantasy identifier