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	LMGP05029AAT
Common Name	PGP(O-14:0/18:1(4E))
Systematic Name	1-tetradecyl-2-(4E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-32:1); PGP(O-14:0/18:1)
Exact Mass	786.4812 (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	C38H76O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	LISWVZXTKBTDQG-WJEMQJMJSA-N
InChI	InChI=1S/C38H76O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(40)50-37( 35-49-52(44,45)48-33-36(39)32-47-51(41,42)43)34-46-31-29-27-25-23-21-16-14-12-10 -8-6-4-2/h24,26,36-37,39H,3-23,25,27-35H2,1-2H3,(H,44,45)(H2,41,42,43)/b26-24+/t 36-,37+/m0/s1
SMILES	[C@]([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCC CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)