Structure Database (LMSD)
Common Name
8,9,16-trihydroxy palmitic acid
Systematic Name
8,9,16-trihydroxy-hexadecanoic acid
Synonyms
LM ID
LMFA01050100
Formula
Exact Mass
Calculate m/z
304.224975
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8,9,16-trihydroxy palmitic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QYFKWJDDTDCJRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O5/c17-13-9-5-1-2-6-10-14(18)15(19)11-7-3-4-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCO)C(O)C(O)CCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
326.67
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.32
Molar Refractivity
83.65
Admin
Created at
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Updated at
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