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	LMGP05029AVX
Common Name	PGP(O-20:1(11Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name	1-(11Z-eicosenyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phospho- (1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-38:5); PGP(O-20:1/18:4)
Exact Mass	862.5125 (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	C44H80O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	YUHLLJCSLGNVQY-MYDWHCCNSA-N
InChI	InChI=1S/C44H80O12P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-52- 40-43(41-55-58(50,51)54-39-42(45)38-53-57(47,48)49)56-44(46)36-34-32-30-28-26-24 -22-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,26,28,42-43,45H,3-5,7,9-11,13,15- 16,20-21,23-25,27,29-41H2,1-2H3,(H,50,51)(H2,47,48,49)/b8-6-,14-12-,19-17-,22-18 -,28-26-/t42-,43+/m0/s1
SMILES	[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O )=O)COCCCCCCCCCC/C=C\CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)