In-Silico Structure Database (LMISSD)
Common Name
PIP[4'](22:2(13Z,16Z)/12:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-4-phosphate
LM ID
LMGP07019I17
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.492166
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
JXIVAZMDHBVKDT-XAHDSEGSSA-N
InChi (Click to copy)
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-23-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)42(39(47)41(43)49)58-60(50,51)52/h11,13,15-16,35,38-43,46-49H,3-10,12,14,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,16-15-/t35-,38+,39?,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O