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	LMGP08059AAP
Common Name	LPIP2[3',5'](O-14:0/0:0)
Systematic Name	1-tetradecyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	690.2183 (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	C23H49O17P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)	-
InChIKey	XZOVKFYSOMXXKY-OMSUCMKPSA-N
InChI	InChI=1S/C23H49O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-36-15-17(24)16-37-43(34,3 5)40-23-19(26)21(38-41(28,29)30)18(25)22(20(23)27)39-42(31,32)33/h17-27H,2-16H2, 1H3,(H,34,35)(H2,28,29,30)(H2,31,32,33)/t17-,18?,19?,20?,21-,22?,23-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O)(O)O)C1O)COCCCCC CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)