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	LMGP05039DDI
Common Name	PGP(P-14:0/13:0)
Systematic Name	1-(1Z-tetradecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(P-27:0); PGP(P-14:0/13:0)
Exact Mass	716.4030 (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	C33H66O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerophosphates [GP0503]
PubChem Compound ID (CID)	-
InChIKey	LHNFIIHRWKJZHJ-ZBQXUEJTSA-N
InChI	InChI=1S/C33H66O12P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-41-29-32(30-44-47(39, 40)43-28-31(34)27-42-46(36,37)38)45-33(35)25-23-21-19-17-14-12-10-8-6-4-2/h24,26 ,31-32,34H,3-23,25,27-30H2,1-2H3,(H,39,40)(H2,36,37,38)/b26-24-/t31-,32+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO/C=C\CCCCCC CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)