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	LMGP08019K3Y
Common Name	PIP2[4',5'](13:0/11:0)
Systematic Name	1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	PIP2[4',5'](24:0); PIP2(11:0_13:0)
Exact Mass	858.3333 (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	C33H65O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	ILGIACFDALUJTQ-RIJBHRDDSA-N
InChI	InChI=1S/C33H65O19P3/c1-3-5-7-9-11-13-14-16-17-19-21-26(34)47-23-25(49-27(35)22- 20-18-15-12-10-8-6-4-2)24-48-55(45,46)52-31-28(36)29(37)32(50-53(39,40)41)33(30( 31)38)51-54(42,43)44/h25,28-33,36-38H,3-24H2,1-2H3,(H,45,46)(H2,39,40,41)(H2,42, 43,44)/t25-,28?,29+,30?,31-,32?,33?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)( O)O)C1O)COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)