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	LMGP10029AMH
Common Name	PA(O-18:0/18:2(2E,4E))
Systematic Name	1-octadecyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-36:2); PA(O-18:0/18:2)
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	WSIIUTRCTRPBQD-NCHXDTIISA-N
InChI	InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37 -45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,3 2,34,38H,3-27,29,31,33,35-37H2,1-2H3,(H2,41,42,43)/b30-28+,34-32+/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)