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	LMGP10069AAE
Common Name	LPA(O-18:0/0:0)
Systematic Name	1-octadecyl-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	424.2954 (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	C21H45O6P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoalkylglycerophosphates [GP1006]
PubChem Compound ID (CID)	-
InChIKey	HUUYDUFSUADEJQ-OAQYLSRUSA-N
InChI	InChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20- 27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)/t21-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(O)COCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)