Structure Database (LMSD)

Common Name
Cladosporester B
Systematic Name
Methyl 4,11-dihydroxy-2E-dodecenoate
Synonyms
LM ID
LMFA01050585
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

Classification

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

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

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

Other Databases

PubChem CID
156581608

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