In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](17:0/18:2(2E,4E))
Systematic Name
1-heptadecanoyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019A0B
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1088.440482
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
KVTHDOGSXPLILI-YEKUGWJRSA-N
InChi (Click to copy)
InChI=1S/C44H84O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)62-36(34-60-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-61-70(58,59)66-41-39(47)42(63-67(49,50)51)44(65-69(55,56)57)43(40(41)48)64-68(52,53)54/h27,29,31,33,36,39-44,47-48H,3-26,28,30,32,34-35H2,1-2H3,(H,58,59)(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)/b29-27+,33-31+/t36-,39?,40?,41-,42+,43?,44?/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(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCCCCCCCCC)=O