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	LMGP08049AD2
Common Name	LPIP2[3',5'](22:1(13Z)/0:0)
Systematic Name	1-(13Z-docosenoyl)-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	814.3071 (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	C31H61O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	XSTOFMBONAOPJS-CQXJWVJOSA-N
InChI	InChI=1S/C31H61O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3 3)45-22-24(32)23-46-52(43,44)49-31-27(35)29(47-50(37,38)39)26(34)30(28(31)36)48- 51(40,41)42/h9-10,24,26-32,34-36H,2-8,11-23H2,1H3,(H,43,44)(H2,37,38,39)(H2,40,4 1,42)/b10-9-/t24-,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(O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCCCC/C=CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)