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	LMGP10020014
Common Name	PA(O-16:0/20:2(11Z,14Z))
Systematic Name	1-hexadecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-36:2); PA(O-16:0/20:2)
Exact Mass	686.5250 (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	C39H75O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	FLSNEUPBAQRCCI-YQIUVMGYSA-N
InChI	InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46 -38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,1 7,19,38H,3-10,12,14-16,18,20-37H2,1-2H3,(H2,41,42,43)/b13-11-,19-17-/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC
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 756.70 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 13.58 Molar Refractivity 199.31