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	LMGP09029AM7
Common Name	PIP3[3',4',5'](O-18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-(11Z-octadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](O-38:6); PIP3(O-18:1_20:5)
Exact Mass	1108.4456 (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	C47H84O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	1-alkyl,2-acylglycerophosphoinositol trisphosphates [GP0902]
PubChem Compound ID (CID)	-
InChIKey	-
InChI	-
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H]( OP(O)(=O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)