Structure Database (LMSD)
Common Name
9,10,13-trihydroxy-Octadecanoic acid
Systematic Name
9,10,13-trihydroxy-Octadecanoic acid
Synonyms
- Octadecanoic acid, 9,10,13-trihydroxy-
LM ID
LMFA01050537
Formula
Exact Mass
Calculate m/z
332.256275
Sum Composition
Status
Active
3D model of 9,10,13-trihydroxy-Octadecanoic 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)
CDWBHGXGXFTKRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)
SMILES (Click to copy)
C(CCCCCCCC(O)C(O)CCC(O)CCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
361.27
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.1
Molar Refractivity
92.89
Admin
Created at
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Updated at
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