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	LMGP09039AHQ
Common Name	PIP3[3',4',5'](P-18:0/18:1(4E))
Systematic Name	1-(1Z-octadecenyl)-2-(4E-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	PIP3[3',4',5'](P-36:1); PIP3(P-18:0_18:1)
Exact Mass	1088.4769 (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	C45H88O21P4
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(CC/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O P(=O)(O)O)C(OP(=O)(O)O)C1O)CO/C=C\CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)