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	LMGP05029AGG
Common Name	PGP(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name	1-hexadecyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-38:5); PGP(O-16:0/22:5)
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	BRILNZKZUCMWHK-RTJRDSQSSA-N
InChI	InChI=1S/C44H80O12P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36- 44(46)56-43(41-55-58(50,51)54-39-42(45)38-53-57(47,48)49)40-52-37-35-33-31-29-27 -25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,42-43,45H,3-10,12,14-1 6,18,20,23,25,27-29,31,33-41H2,1-2H3,(H,50,51)(H2,47,48,49)/b13-11-,19-17-,22-21 -,26-24-,32-30-/t42-,43+/m0/s1
SMILES	[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)C OP(O)(O)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)