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	LMGP04039AEZ
Common Name	PG(P-16:1(9Z)/13:0)
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-29:1); PG(P-16:1/13:0)
Exact Mass	662.4523 (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	C35H67O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	YXVIWLVZXCFSTC-CIMFUCRSSA-N
InChI	InChI=1S/C35H67O9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-41-31-34(32-43-45 (39,40)42-30-33(37)29-36)44-35(38)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,26,28,3 3-34,36-37H,3-12,14,16-25,27,29-32H2,1-2H3,(H,39,40)/b15-13-,28-26-/t33-,34+/m0/ s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)