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	LMGP10069AAJ
Common Name	LPA(O-20:1(9Z)/0:0)
Systematic Name	1-(9Z-eicosenyl)-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	450.3110 (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	C23H47O6P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoalkylglycerophosphates [GP1006]
PubChem Compound ID (CID)	-
InChIKey	HKBSSORMUDBEIP-GBJNBNQZSA-N
InChI	InChI=1S/C23H47O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-23( 24)22-29-30(25,26)27/h11-12,23-24H,2-10,13-22H2,1H3,(H2,25,26,27)/b12-11-/t23-/m 1/s1
SMILES	[C@](COP(=O)(O)O)([H])(O)COCCCCCCCC/C=CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)