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	LMGP10029AHI
Common Name	PA(O-16:1(11Z)/17:0)
Systematic Name	1-(11Z-hexadecenyl)-2-heptadecanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-33:1); PA(O-16:1/17:0)
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	QAJNCNKBHVDTIO-YPZHICNLSA-N
InChI	InChI=1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42 -44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,35H,3-9,11 ,13-34H2,1-2H3,(H2,38,39,40)/b12-10-/t35-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)