Structure Database (LMSD)
Common Name
Phloionolic acid
Systematic Name
9,10,18-trihydroxy-octadecanoic acid
Synonyms
- Aleutiric acid
- Floionolic acid
LM ID
LMFA02000147
Formula
Exact Mass
Calculate m/z
332.256275
Sum Composition
Status
Curated
3D model of Phloionolic 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)
OISFHODBOQNZAG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
SMILES (Click to copy)
C(O)(CCCCCCCCO)C(O)CCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
361.27
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.10
Molar Refractivity
92.89
Admin
Created at
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Updated at
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