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

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(3S)-3-isopropenyl-6-oxoheptanoate

	Properties	Image
MNX_ID	MNXM4178
reference	chebi:211
formula	C₁₀H₁₅O₃
global charge	-1
mol weight	183.227
InChIKey	NJOIWWRMLFSDTM-VIFPVBQESA-M
InChI	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1
SMILES	C=C(C)[C@@H](CCC(C)=O)CC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1
SMILES (mnx)	[CH2:1]=[C:7]([CH3:2])[C@@H:9]([CH2:5][CH2:4][C:8]([CH3:3])=[O:11])[CH2:6][C:10](=[O:12])[OH:13]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:211 chebi:211 NJOIWWRMLFSDTM-VIFPVBQESA-M	(3S)-3-isopropenyl-6-oxoheptanoate (3S)-3-Isopropenyl-6-oxoheptanoate (3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate (3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate
kegg.compound:C11419 keggC:C11419 NJOIWWRMLFSDTM-VIFPVBQESA-N	(3S)-3-Isopropenyl-6-oxoheptanoate (3S)-3-Isopropenyl-6-oxoheptanoic acid
seed.compound:cpd08273 seedM:cpd08273 NJOIWWRMLFSDTM-VIFPVBQESA-M	(3S)-3-Isopropenyl-6-oxoheptanoate (3S)-3-Isopropenyl-6-oxoheptanoic acid (3S)-3-isopropenyl-6-oxoheptanoate
metacyc.compound:CPD-10063 metacycM:CPD-10063 NJOIWWRMLFSDTM-VIFPVBQESA-M	(3S)-3-isopropenyl-6-oxoheptanoate
CHEBI:37291 chebi:37291 NJOIWWRMLFSDTM-VIFPVBQESA-N	(3S)-3-isopropenyl-6-oxoheptanoic acid (3S)-3-Isopropenyl-6-oxoheptanoic acid (3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid (3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid
lipidmaps:LMFA01060180 lipidmapsM:LMFA01060180 NJOIWWRMLFSDTM-VIFPVBQESA-N	(3S)-3-isopropenyl-6-oxoheptanoic acid (3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid 6-oxo-3S-(prop-1-en-2-yl)heptanoic acid FA 10:2 O
keggC:M_C11419 seedM:M_cpd08273	secondary/obsolete/fantasy identifier