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	LMGP01079AAK
Common Name	LPC(P-22:0/0:0)
Systematic Name	1-(1Z-docosenyl)-sn-glycero-3-phosphocholine
Synonyms	-
Exact Mass	563.4315 (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	C30H62NO6P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	1Z-alkenylglycerophosphocholines [GP0107]
PubChem Compound ID (CID)	-
InChIKey	CZCSGKBNSUWRAB-OOJYIXPXSA-N
InChI	InChI=1S/C30H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26 -35-28-30(32)29-37-38(33,34)36-27-25-31(2,3)4/h24,26,30,32H,5-23,25,27-29H2,1-4H 3/b26-24-/t30-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(O)CO/C=CCCCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)