Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5768
Common Name:	MG(18:1(9Z)/0:0/0:0)[rac]
Systematic Name:	1-(9Z-octadecenoyl)-rac-glycerol
Synonyms:	MG(18:1/0:0/0:0)[rac]; Oleoyl glycerol; 1-oleoyl-rac-glycerol [PubChem Synonyms]
Exact Mass:	356.2927 (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:	C21H40O4
InChIKey:	RZRNAYUHWVFMIP-KTKRTIGZSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Monoradylglycerols [GL01]
LIPID MAPS subclass:	Monoacylglycerols [GL0101]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OCC(CO)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283468
LIPID MAPS ID:	LMGL01010005
CHEBI ID:	75342
HMDB ID:	HMDB0094684
MetaCyc ID:	CPD-11690

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	401.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.76 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.78
Molar Refractivity:	105.00
Fraction sp3 Carbons:	0.86
sp3 Carbons:	18

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