In-Silico Structure Database (LMISSD)
Common Name
PI(18:3(9Z,12Z,15Z)/21:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010387
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
UTVFOTUHIFFWNZ-AJMZSGMXSA-N
InChi (Click to copy)
InChI=1S/C48H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,40,43-48,51-55H,3-5,7,9-11,13,15-17,19-21,23-39H2,1-2H3,(H,56,57)/b8-6-,14-12-,22-18-/t40-,43?,44-,45?,46?,47?,48-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
1
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
947.50
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
12.53
Molar Refractivity
248.61