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	LMGP08019AAF
Common Name	PIP2[3',4'](10:0/14:1(9Z))
Systematic Name	1-decanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](24:1); PIP2(10:0_14:1)
Exact Mass	856.3176 (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	C33H63O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	CVPCBSHBCKUHBW-CMBBFYACSA-N
InChI	InChI=1S/C33H63O19P3/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(35)49-25(23-47-26(34) 21-19-17-15-10-8-6-4-2)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/h9,11,25,28-33,36-38H,3-8,10,12-24H2,1-2H3,(H,45,46)(H2,39, 40,41)(H2,42,43,44)/b11-9-/t25-,28?,29?,30?,31+,32?,33+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/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)