In-Silico Structure Database (LMISSD)
Common Name
PI(22:2(13Z,16Z)/16:1(9Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010732
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
888.572783
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
QMCBYIVWUDBJGG-MBAHBKPHSA-N
InChi (Click to copy)
InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,39,42-47,50-54H,3-10,12,15,19-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,18-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
930.20
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
12.14
Molar Refractivity
243.99