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	LMGP10020024
Common Name	PA(O-18:0/15:1(9Z))
Systematic Name	1-octadecyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-33:1); PA(O-18:0/15:1)
Exact Mass	646.4937 (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	C36H71O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	SXFIVDWHIKOWQW-KAVVYCDUSA-N
InChI	InChI=1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-41-33-35(34 -42-44(38,39)40)43-36(37)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,35H,3-11,1 3,15-34H2,1-2H3,(H2,38,39,40)/b14-12-/t35-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 44 Rings 0 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 707.44 Topological Polar Surface Area 102.29 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 12.63 Molar Refractivity 185.55