In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](17:2(9Z,12Z)/16:1(9Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019A4J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1058.393532
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
DICWZNNJBSMIQN-VLFYVLFISA-N
InChi (Click to copy)
InChI=1S/C42H78O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)58-32-34(60-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-59-68(56,57)64-39-37(45)40(61-65(47,48)49)42(63-67(53,54)55)41(38(39)46)62-66(50,51)52/h9,11,14-17,34,37-42,45-46H,3-8,10,12-13,18-33H2,1-2H3,(H,56,57)(H2,47,48,49)(H2,50,51,52)(H2,53,54,55)/b11-9-,16-14-,17-15-/t34-,37?,38?,39-,40+,41?,42?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=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