In-Silico Structure Database (LMISSD)
Common Name
PI(O-16:0/20:1(11Z))
Systematic Name
1-hexadecyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020013
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.593518
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
UACQZUGMKBEHFZ-PPLNETDFSA-N
InChi (Click to copy)
InChI=1S/C45H87O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h17,19,38,40-45,47-51H,3-16,18,20-37H2,1-2H3,(H,52,53)/b19-17-/t38-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
894.73
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
12.56
Molar Refractivity
235.30