In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](17:2(9Z,12Z)/17:1(9Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019A4L
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1072.409182
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
DEUPPHLCNHNVBV-GXMNISPDSA-N
InChi (Click to copy)
InChI=1S/C43H80O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)59-33-35(61-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h9,11,15-18,35,38-43,46-47H,3-8,10,12-14,19-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b11-9-,17-15-,18-16-/t35-,38?,39?,40-,41+,42?,43?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=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