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

Main

Classification

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

Other Databases

PubChem CID
PlantFA ID

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
-
Updated at
-