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

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O-3-methylbutanoyl-(R)-carnitine

	Properties	Image
MNX_ID	MNXM1101229
reference	chebi:70819
formula	C₁₂H₂₃NO₄
global charge	0
mol weight	245.319
InChIKey	IGQBPDJNUXPEMT-SNVBAGLBSA-N
InChI	InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1
SMILES	CC(C)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

MNX internals

InChI (mnx)	InChI=1/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1
SMILES (mnx)	[CH3:1][CH:9]([CH3:2])[CH2:6][C:12](=[O:16])[O:17][C@H:10]([CH2:7][C:11](=[O:14])[O-:15])[CH2:8][N+:13]([CH3:3])([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
CHEBI:70819 chebi:70819 IGQBPDJNUXPEMT-SNVBAGLBSA-N	O-3-methylbutanoyl-(R)-carnitine (3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate isovaleryl-L-carnitine
bigg.metabolite:ivcrn biggM:ivcrn IGQBPDJNUXPEMT-UHFFFAOYSA-N	Isovaleryl carnitine
hmdb:HMDB0000688 IGQBPDJNUXPEMT-UHFFFAOYSA-N	Isovalerylcarnitine 3-Methylbutyrylcarnitine 3-Methylbutyrylcarnitine, (+-)-isomer Isovaleryl L-carnitine
lipidmaps:LMFA07070076 lipidmapsM:LMFA07070076 IGQBPDJNUXPEMT-UHFFFAOYSA-N	Isovalerylcarnitine 3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR 5:0
kegg.compound:C20826 keggC:C20826 IGQBPDJNUXPEMT-SNVBAGLBSA-N	Isovalerylcarnitine O-Isovaleryl-L-carnitine
metacyc.compound:CPD-25879 metacycM:CPD-25879 IGQBPDJNUXPEMT-SNVBAGLBSA-N	O-(3-methylbutanoyl)-L-carnitine isovaleryl-carnitine
SLM:000390086 slm:000390086 IGQBPDJNUXPEMT-SNVBAGLBSA-N	O-3-methylbutanoyl-(R)-carnitine
CHEBI:73025 chebi:73025 IGQBPDJNUXPEMT-UHFFFAOYSA-N	O-isovalerylcarnitine 3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 3-methylbutyrylcarnitine
vmhM:ivcrn vmhmetabolite:ivcrn IGQBPDJNUXPEMT-UHFFFAOYSA-N	isovaleryl carnitine 3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate
lipidmaps:LMFA07070077 lipidmapsM:LMFA07070077 IGQBPDJNUXPEMT-SNVBAGLBSA-N	isovaleryl-L-carnitine (3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR 5:0
hmdb:HMDB00688 biggM:M_ivcrn keggC:M_C20826 vmhM:M_ivcrn	secondary/obsolete/fantasy identifier