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

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2-Oxo-7-methylthioheptanoic acid

	Properties	Image
MNX_ID	MNXM3820
reference	chebi:80968
formula	C₈H₁₄O₃S
global charge	0
mol weight	190.264
InChIKey	TWAIOPPFLZEXCO-UHFFFAOYSA-N
InChI	InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
SMILES	CSCCCCCC(=O)C(=O)O

MNX internals

InChI (mnx)	InChI=1/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
SMILES (mnx)	[CH3:1][S:12][CH2:6][CH2:4][CH2:2][CH2:3][CH2:5][C:7]([C:8]([OH:10])=[O:11])=[O:9]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:80968 chebi:80968 kegg.compound:C17220 keggC:C17220 TWAIOPPFLZEXCO-UHFFFAOYSA-N	2-Oxo-7-methylthioheptanoic acid 7-(Methylthio)-2-oxo-heptanoic acid
vmhM:2o7mthnt vmhmetabolite:2o7mthnt TWAIOPPFLZEXCO-UHFFFAOYSA-N	2-Oxo-7-methylthioheptanoic acid
seed.compound:cpd17410 seedM:cpd17410 TWAIOPPFLZEXCO-UHFFFAOYSA-M	2-Oxo-7-methylthioheptanoic acid 2-oxo-7-methylthioheptanoate 2-oxo-7-methylthioheptanoic acid 7-(Methylthio)-2-oxo-heptanoic acid 7-(methylsulfanyl)-2-oxoheptanoate 7-(methylthio)-2-oxoheptanoate 7-(methylthio)-2-oxoheptanoic acid
metacyc.compound:CPDQT-28 metacycM:CPDQT-28 TWAIOPPFLZEXCO-UHFFFAOYSA-M	7-(methylsulfanyl)-2-oxoheptanoate 7-(methylthio)-2-oxoheptanoate 7-(methylthio)-2-oxoheptanoic acid
keggC:M_C17220 seedM:M_cpd17410 vmhM:M_2o7mthnt	secondary/obsolete/fantasy identifier