Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62061
Common Name:	(S)-carnitinyl-CoA betaine
Systematic Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphate
RefMet Name:	Carnityl-CoA
Synonyms:	(S)-carnitinyl-CoA inner salt; D-carnitinyl-CoA betaine; D-carnitinyl-CoA inner salt [PubChem Synonyms]
Exact Mass:	910.2098 (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:	C28H49N8O18P3S
InChIKey:	BBRISSLDTUHWKG-ZORKKWTOSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC(C)(COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C[N+](C)(C)C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52921576
LIPID MAPS ID:	LMFA07050162
CHEBI ID:	62194

Calculated physicochemical properties (?):

Heavy Atoms:	58
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	24
van der Waals Molecular volume:	739.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	388.76 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	23
logP:	1.14
Molar Refractivity:	203.49
Fraction sp3 Carbons:	0.71
sp3 Carbons:	20

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