In-Silico Structure Database (LMISSD)
Common Name
PIP[3'](12:0/18:2(2E,4E))
Systematic Name
1-dodecanoyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07019AFK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
858.429566
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
VMUPXTSWNVLEBT-GPPHYSEESA-N
InChi (Click to copy)
InChI=1S/C39H72O16P2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)35(43)38(37(39)45)54-56(46,47)48/h22,24,26,28,31,34-39,42-45H,3-21,23,25,27,29-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b24-22+,28-26+/t31-,34?,35?,36?,37?,38-,39+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O