Structure Database (LMSD)
Common Name
Cladosporester B
Systematic Name
Methyl 4,11-dihydroxy-2E-dodecenoate
Synonyms
LM ID
LMFA01050585
Formula
Exact Mass
Calculate m/z
244.16746
Sum Composition
Status
Active
3D model of Cladosporester B
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)
SGEZQWKVVXLPTP-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C13H24O4/c1-11(14)7-5-3-4-6-8-12(15)9-10-13(16)17-2/h9-12,14-15H,3-8H2,1-2H3/b10-9+
SMILES (Click to copy)
C(/C=C/C(O)CCCCCCC(C)O)(=O)OC
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
263.34
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
2.37
Molar Refractivity
67.57
Admin
Created at
17th Jul 2020
Updated at
14th May 2021