In-Silico Structure Database (LMISSD)
Common Name
PIP[3'](18:2(2E,4E)/16:0)
Systematic Name
1-(2E,4E-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07019BTU
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)
JREGIBNLGDAJJT-TUOSMIHCSA-N
InChi (Click to copy)
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h25,27,29,31,35,38-43,46-49H,3-24,26,28,30,32-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b27-25+,31-29+/t35-,38?,39?,40?,41?,42-,43+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O