In-Silico Structure Database (LMISSD)
Common Name
PIP2[3',5'](18:1(4E)/22:2(13Z,16Z))
Systematic Name
1-(4E-octadecenoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoinositol-3,5-bisphosphate
LM ID
LMGP08019GUY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1076.536749
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
Diacylglycerophosphoinositol bisphosphates [GP0801]
String Representations
InChiKey (Click to copy)
VIHHPORMFMGMMH-HOOJAZEXSA-N
InChi (Click to copy)
InChI=1S/C49H91O19P3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)65-41(39-63-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)40-64-71(61,62)68-49-45(53)47(66-69(55,56)57)44(52)48(46(49)54)67-70(58,59)60/h11,13,17,19,31,33,41,44-49,52-54H,3-10,12,14-16,18,20-30,32,34-40H2,1-2H3,(H,61,62)(H2,55,56,57)(H2,58,59,60)/b13-11-,19-17-,33-31+/t41-,44?,45?,46?,47-,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O)(O)O)C1O)COC(CC/C=C/CCCCCCCCCCCCC)=O