Structure Database (LMSD)

Common Name
Cladosporester A
Systematic Name
Methyl 5,11-dihydroxy-2E-dodecenoate
Synonyms
LM ID
LMFA01050584
Formula
C13H24O4
Exact Mass
Calculate m/z
244.16746
Sum Composition
FA 13:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
YMVOPCVZPBIGSM-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3/b10-6+
SMILES (Click to copy)
C(/C=C/CC(O)CCCCCC(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

Other Databases

PubChem CID
156581607

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