Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4330
Common Name:	2S,3R-didecanoyl-docosane-2,3-diol
Systematic Name:	2S,3R-didecanoyl-docosane-2,3-diol
RefMet Name:	2S,3R-Didecanoyl-docosane-2,3-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	650.6213 (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:	C42H82O4
InChIKey:	HUAWYSBBXLTGLE-IOLBBIBUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Wax diesters [FA0702]
SMILES:	CCCCCCCCCCCCCCCCCCC[C@H]([C@H](C)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5388883
LIPID MAPS ID:	LMFA07020001
CHEBI ID:	34312
KEGG ID:	C13822
Plant Metabolite Hub(Pmhub):	MS000023402

Calculated physicochemical properties (?):

Heavy Atoms:	46
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	39
van der Waals Molecular volume:	765.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	14.73
Molar Refractivity:	200.46
Fraction sp3 Carbons:	0.95
sp3 Carbons:	40

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