In-Silico Structure Database (LMISSD)
Common Name
PIP[3'](12:0/17:2(9Z,12Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07019AE9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
844.413916
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
KBSIAXLAWHPDMZ-CTCHUPTQSA-N
InChi (Click to copy)
InChI=1S/C38H70O16P2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)52-30(28-50-31(39)26-24-22-20-18-12-10-8-6-4-2)29-51-56(48,49)54-38-35(43)33(41)34(42)37(36(38)44)53-55(45,46)47/h9,11,14-15,30,33-38,41-44H,3-8,10,12-13,16-29H2,1-2H3,(H,48,49)(H2,45,46,47)/b11-9-,15-14-/t30-,33?,34?,35?,36?,37-,38+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O