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	LMGP05029AHX
Common Name	PGP(O-16:1(11Z)/18:2(9E,11E))
Systematic Name	1-(11Z-hexadecenyl)-2-(9E,11E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-34:3); PGP(O-16:1/18:2)
Exact Mass	810.4812 (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	C40H76O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	AIYZPSQBUBUYSH-MPVTYJFTSA-N
InChI	InChI=1S/C40H76O12P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(42)52-39( 37-51-54(46,47)50-35-38(41)34-49-53(43,44)45)36-48-33-31-29-27-25-23-21-18-16-14 -12-10-8-6-4-2/h10,12-13,15,17,19,38-39,41H,3-9,11,14,16,18,20-37H2,1-2H3,(H,46, 47)(H2,43,44,45)/b12-10-,15-13+,19-17+/t38-,39+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=C/CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COC CCCCCCCCC/C=C\CCCC
MS Spectra	-
Status	Active (generated by computational methods)