In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](17:2(9Z,12Z)/20:2(5Z,8Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019A5E
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1112.440482
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
BLQOPZXHAOVJMZ-JHHSISNISA-N
InChi (Click to copy)
InChI=1S/C46H84O22P4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-63-72(60,61)68-43-41(49)44(65-69(51,52)53)46(67-71(57,58)59)45(42(43)50)66-70(54,55)56/h10,12,16,18,21,23,27,29,38,41-46,49-50H,3-9,11,13-15,17,19-20,22,24-26,28,30-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/b12-10-,18-16-,23-21-,29-27-/t38-,41?,42?,43-,44+,45?,46?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=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