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	LMGP04030018
Common Name	PG(P-16:0/20:0)
Systematic Name	1-(1Z-hexadecenyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-36:0); PG(P-16:0/20:0)
Exact Mass	762.5775 (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	C42H83O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	CFTXFVQMCGNQOA-KOUDNHGOSA-N
InChI	InChI=1S/C42H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51 -41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8 -6-4-2/h33,35,40-41,43-44H,3-32,34,36-39H2,1-2H3,(H,46,47)/b35-33-/t40-,41+/m0/s 1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCC CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 52 Rings 0 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 828.82 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 13.93 Molar Refractivity 217.12