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	LMGP04030029
Common Name	PG(P-18:0/13:0)
Systematic Name	1-(1Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-31:0); PG(P-18:0/13:0)
Exact Mass	692.4992 (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	C37H73O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	GMDJECWSGBJPKY-CZTMWHFZSA-N
InChI	InChI=1S/C37H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-43-33-36(34 -45-47(41,42)44-32-35(39)31-38)46-37(40)29-27-25-23-21-14-12-10-8-6-4-2/h28,30,3 5-36,38-39H,3-27,29,31-34H2,1-2H3,(H,41,42)/b30-28-/t35-,36+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 742.32 Topological Polar Surface Area 131.75 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 9   logP 11.98 Molar Refractivity 194.03