In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP10059AC4
Common Name	LPA(0:0/18:1(4E))
Systematic Name	2-(4E-octadecenoyl)-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	436.2590 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C21H41O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoacylglycerophosphates [GP1005]
PubChem Compound ID (CID)	-
InChIKey	QDVHNYBOBAUKBI-DAMWEWLOSA-N
InChI	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22) 19-27-29(24,25)26/h14-15,20,22H,2-13,16-19H2,1H3,(H2,24,25,26)/b15-14+/t20-/m1/s 1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)CO
MS Spectra	-
Status	Active (generated by computational methods)