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	LMGP08019FW8
Common Name	PIP2[3',5'](14:1(9Z)/12:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	PIP2[3',5'](26:1); PIP2(12:0_14:1)
Exact Mass	884.3489 (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	C35H67O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	HZAOXAMGUPHWRQ-JLTLJZPMSA-N
InChI	InChI=1S/C35H67O19P3/c1-3-5-7-9-11-13-14-16-17-19-21-23-28(36)49-25-27(51-29(37) 24-22-20-18-15-12-10-8-6-4-2)26-50-57(47,48)54-35-31(39)33(52-55(41,42)43)30(38) 34(32(35)40)53-56(44,45)46/h9,11,27,30-35,38-40H,3-8,10,12-26H2,1-2H3,(H,47,48)( H2,41,42,43)(H2,44,45,46)/b11-9-/t27-,30?,31?,32?,33-,34?,35-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O) (O)O)C1O)COC(CCCCCCC/C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)