In-Silico Structure Database (LMISSD)
Common Name
PI(16:1(9Z)/18:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010179
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
836.541483
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
TVDFSQJMXQJSTQ-FVTXIWCXSA-N
InChi (Click to copy)
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
866.28
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.03
Molar Refractivity
225.71