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	LMGP05029ARL
Common Name	PGP(O-18:1(9Z)/20:3(5Z,8Z,11Z))
Systematic Name	1-(9Z-octadecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-38:4); PGP(O-18:1/20:3)
Exact Mass	864.5282 (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	C44H82O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	ROVYIHUZCRGJRR-AFIGSVHCSA-N
InChI	InChI=1S/C44H82O12P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(46) 56-43(41-55-58(50,51)54-39-42(45)38-53-57(47,48)49)40-52-37-35-33-31-29-27-25-23 -20-18-16-14-12-10-8-6-4-2/h17-20,22,24,28,30,42-43,45H,3-16,21,23,25-27,29,31-4 1H2,1-2H3,(H,50,51)(H2,47,48,49)/b19-17-,20-18-,24-22-,30-28-/t42-,43+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O) =O)COCCCCCCCC/C=C\CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)