In-Silico Structure Database (LMISSD)
Common Name
PIP3[3',4',5'](18:3(9Z,12Z,15Z)/12:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019B9T
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1016.346582
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]
String Representations
InChiKey (Click to copy)
MQWJJDWIVVSRAY-YKSZRGBNSA-N
InChi (Click to copy)
InChI=1S/C39H72O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)55-29-31(57-33(41)28-26-24-22-19-12-10-8-6-4-2)30-56-65(53,54)61-36-34(42)37(58-62(44,45)46)39(60-64(50,51)52)38(35(36)43)59-63(47,48)49/h5,7,11,13,15-16,31,34-39,42-43H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,53,54)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/b7-5-,13-11-,16-15-/t31-,34?,35?,36-,37+,38?,39?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(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\C/C=C\CC)=O