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	LMGP04020049
Common Name	PG(O-20:0/17:1(9Z))
Systematic Name	1-eicosyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-37:1); PG(O-20:0/17:1)
Exact Mass	776.5931 (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	C43H85O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	PDRNTCLSNXESKM-MZTPGOTKSA-N
InChI	InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-49-39 -42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-25-23-18-16-14-12-1 0-8-6-4-2/h16,18,41-42,44-45H,3-15,17,19-40H2,1-2H3,(H,47,48)/b18-16-/t41-,42+/m 0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 0 Aromatic Rings 0 Rotatable Bonds 44   van der Waals Molecular Volume 846.12 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 14.26 Molar Refractivity 222.47