Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21180
Common Name:	PA(18:2(9Z,12Z)/0:0)
Systematic Name:	1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate
Synonyms:	LPA(18:2(9Z,12Z)/0:0) [PubChem Synonyms]
Exact Mass:	434.2433 (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:	C21H39O7P
InChIKey:	ZQTAMPRZFOOEEP-KKFOGOCZSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Monoacylglycerophosphates [GP1005]
SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	50990923
LIPID MAPS ID:	LMGP10050017
CHEBI ID:	62834
HMDB ID:	HMDB0007856
Chemspider ID:	24766514

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	445.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	6.01
Molar Refractivity:	115.54
Fraction sp3 Carbons:	0.76
sp3 Carbons:	16

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