Structure Database (LMSD)
Common Name
Ventosic acid
Systematic Name
9,10,12,13-tetrahydroxydocosanoic acid
Synonyms
LM ID
LMFA01050536
Formula
Exact Mass
Calculate m/z
404.31379
Sum Composition
Status
Active
3D model of Ventosic 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)
ZBPHOPAOHAJOMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O6/c1-2-3-4-5-6-8-11-14-18(23)20(25)17-21(26)19(24)15-12-9-7-10-13-16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)
SMILES (Click to copy)
C(CCCCCCCC(O)C(O)CC(O)C(O)CCCCCCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
439.26
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.92
Molar Refractivity
113.26
Admin
Created at
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Updated at
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