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	LMGP04039DDI
Common Name	PG(P-14:0/13:0)
Systematic Name	1-(1Z-tetradecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-27:0); PG(P-14:0/13:0)
Exact Mass	636.4366 (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	C33H65O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	WTJHAJDAGOMHTC-ZBQXUEJTSA-N
InChI	InChI=1S/C33H65O9P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-39-29-32(30-41-43(37,38 )40-28-31(35)27-34)42-33(36)25-23-21-19-17-14-12-10-8-6-4-2/h24,26,31-32,34-35H, 3-23,25,27-30H2,1-2H3,(H,37,38)/b26-24-/t31-,32+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)