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	LMGP09039ABG
Common Name	PIP3[3',4',5'](P-16:0/20:3(5Z,8Z,11Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol-3, 4,5-trisphosphate
Synonyms	PIP3[3',4',5'](P-36:3); PIP3(P-16:0_20:3)
Exact Mass	1084.4456 (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	C45H84O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol trisphosphates [GP0903]
PubChem Compound ID (CID)	-
InChIKey	-
InChI	-
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=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)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)