In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](17:2(9Z,12Z)/21:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019A5O
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1130.487432
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
BDFLJHCDEBVXFI-BJRBZZKOSA-N
InChi (Click to copy)
InChI=1S/C47H90O22P4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h10,12,16,18,39,42-47,50-51H,3-9,11,13-15,17,19-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b12-10-,18-16-/t39-,42?,43?,44-,45+,46?,47?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=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(CCCCCCC/C=C\C/C=C\CCCC)=O