Structure Database (LMSD)

Common Name
Cladosporester B
Systematic Name
Methyl 4,11-dihydroxy-2E-dodecenoate
Synonyms
LM ID
LMFA01050585
Status
Active
Exact Mass
Calculate m/z
244.16746
Formula
C13H24O4
Abbrev
FA 13:1;O2
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cladosporium cladosporioides (#29917)
Dothideomycetes (#147541)
Fatty acid derivatives from the halotolerant fungus Cladosporium cladosporioides.,
Magn Reson Chem, 2018
Pubmed ID: 28847042

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