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	LMGP08059ABC
Common Name	LPIP2[4',5'](O-20:1(11Z)/0:0)
Systematic Name	1-(11Z-eicosenyl)-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	772.2965 (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	C29H59O17P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)	-
InChIKey	NOPPAWLASDLFBW-GVZSPMIOSA-N
InChI	InChI=1S/C29H59O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42-21-2 3(30)22-43-49(40,41)46-27-24(31)25(32)28(44-47(34,35)36)29(26(27)33)45-48(37,38) 39/h9-10,23-33H,2-8,11-22H2,1H3,(H,40,41)(H2,34,35,36)(H2,37,38,39)/b10-9-/t23-, 24?,25+,26?,27-,28?,29?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COCCCCC CCCCC/C=CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)