In-Silico Structure Database (LMISSD)
Common Name
PI(18:0/18:3(9Z,12Z,15Z))
Systematic Name
1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010284
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
860.541483
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
ULRXGRJFRFBBDW-ORXDMRBTSA-N
InChi (Click to copy)
InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
895.60
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.36
Molar Refractivity
234.76