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	LMGP08059AAO
Common Name	LPIP2[3',4'](O-22:1(9Z)/0:0)
Systematic Name	1-(9Z-docosenyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	800.3278 (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	C31H63O17P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)	-
InChIKey	BSCTUWJYVAZGNR-ICZNIVMESA-N
InChI	InChI=1S/C31H63O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-4 4-23-25(32)24-45-51(42,43)48-29-26(33)27(34)30(46-49(36,37)38)31(28(29)35)47-50( 39,40)41/h13-14,25-35H,2-12,15-24H2,1H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/b14- 13-/t25-,26?,27?,28?,29+,30?,31+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COCCCCC CCC/C=CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)