In-Silico Structure Database (LMISSD)
Common Name
PI(12:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-dodecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.494533
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
NZIIDQYHHGJTIH-SQBIUFPBSA-N
InChi (Click to copy)
InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(45)55-35(33-53-36(44)31-29-27-25-23-12-10-8-6-4-2)34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50/h11,13,15-16,18-19,21-22,35,38-43,46-50H,3-10,12,14,17,20,23-34H2,1-2H3,(H,51,52)/b13-11-,16-15-,19-18-,22-21-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
858.36
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
10.35
Molar Refractivity
225.43