Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65088
Common Name:	O-adipoylcarnitine
Systematic Name:	3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate
RefMet Name:	CAR DC6:0
Synonyms:	3-[(5-carboxypentanoyl)oxy]-4-(trimethylammonio)butanoate [PubChem Synonyms]
Exact Mass:	289.1525 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H23NO6
InChIKey:	BSVHAXJKBCWVDA-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl carnitines [FA0707]
SMILES:	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71296139
LIPID MAPS ID:	LMFA07070087
CHEBI ID:	68568
HMDB ID:	HMDB0061677

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	289.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.73 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	-0.04
Molar Refractivity:	70.20
Fraction sp3 Carbons:	0.77
sp3 Carbons:	10

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y