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
Main
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
References
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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