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	LMGP08049AGL
Common Name	LPIP2[4',5'](24:0/0:0)
Systematic Name	1-tetracosanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	844.3540 (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	C33H67O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	FIQYWUURTWKXPX-ZXJVPVKXSA-N
InChI	InChI=1S/C33H67O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-27(35)47-24-26(34)25-48-54(45,46)51-31-28(36)29(37)32(49-52(39,40)41)33(30(31) 38)50-53(42,43)44/h26,28-34,36-38H,2-25H2,1H3,(H,45,46)(H2,39,40,41)(H2,42,43,44 )/t26-,28?,29+,30?,31-,32?,33?/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)COC(CCC CCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)