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

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3-dehydrocarnitine

	Properties	Image
MNX_ID	MNXM1637
reference	chebi:57885
formula	C₇H₁₃NO₃
global charge	0
mol weight	159.185
InChIKey	YNOWULSFLVIUDH-UHFFFAOYSA-N
InChI	InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3
SMILES	C[N+](C)(C)CC(=O)CC(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3
SMILES (mnx)	[CH3:1][N+:8]([CH3:2])([CH3:3])[CH2:5][C:6]([CH2:4][C:7](=[O:10])[O-:11])=[O:9]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57885 chebi:57885 YNOWULSFLVIUDH-UHFFFAOYSA-N	3-dehydrocarnitine 3-oxo-4-(trimethylammonio)butanoate 3-oxo-4-(trimethylazaniumyl)butanoate
sabiork.compound:2474 sabiorkM:2474 kegg.compound:C02636 keggC:C02636 YNOWULSFLVIUDH-UHFFFAOYSA-O	3-Dehydrocarnitine 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium
hmdb:HMDB0012154 YNOWULSFLVIUDH-UHFFFAOYSA-N	3-Dehydrocarnitine 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium 3-Carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium 3-dehydrocarnitine 3-oxo-4-(Trimethylammonio)butanoate 3-oxo-4-(Trimethylammonio)butanoic acid 3-oxo-4-(trimethylazaniumyl)butanoate
seed.compound:cpd01715 seedM:cpd01715 YNOWULSFLVIUDH-UHFFFAOYSA-N	3-Dehydrocarnitine 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium 3-de-H-carnitine 3-dehydrocarnitine
vmhM:3dhcrntn vmhmetabolite:3dhcrntn YNOWULSFLVIUDH-UHFFFAOYSA-N	3-Dehydrocarnitine 3-oxo-4-(trimethylazaniumyl)butanoate
metacyc.compound:3-DE-H-CARNITINE metacycM:3-DE-H-CARNITINE YNOWULSFLVIUDH-UHFFFAOYSA-N	3-dehydrocarnitine 3-de-H-carnitine
CHEBI:16758 chebi:16758 YNOWULSFLVIUDH-UHFFFAOYSA-O	3-dehydrocarnitinium 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium 3-Dehydrocarnitine 3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium 3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium
hmdb:HMDB12154 chebi:11779 chebi:1485 chebi:19995 keggC:M_C02636 seedM:M_cpd01715 vmhM:M_3dhcrntn	secondary/obsolete/fantasy identifier