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	LMGP08019AAN
Common Name	PIP2[3',4'](10:0/17:2(9Z,12Z))
Systematic Name	1-decanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol-3,4- bisphosphate
Synonyms	PIP2[3',4'](27:2); PIP2(10:0_17:2)
Exact Mass	896.3489 (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	C36H67O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	AGJNSJKGRVFQHV-LXCURQEISA-N
InChI	InChI=1S/C36H67O19P3/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-30(38)52-28(26- 50-29(37)24-22-20-18-10-8-6-4-2)27-51-58(48,49)55-34-31(39)32(40)35(53-56(42,43) 44)36(33(34)41)54-57(45,46)47/h9,11,13-14,28,31-36,39-41H,3-8,10,12,15-27H2,1-2H 3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/b11-9-,14-13-/t28-,31?,32?,33?,34+,35?,36+ /m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C (OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)