Structure Database (LMSD)

Common Name
Cladosporacid C
Systematic Name
10-hydroxy-4-hydroxymethyl-2E-undecenoic acid
Synonyms
LM ID
LMFA01050581
Formula
C12H22O4
Exact Mass
Calculate m/z
230.15181
Sum Composition
FA 12:1;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)
AOGGAUMDWFZAEF-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C12H22O4/c1-10(13)6-4-3-5-7-11(16-2)8-9-12(14)15/h8-11,13H,3-7H2,1-2H3,(H,14,15)/b9-8+
SMILES (Click to copy)
C(/C=C/C(OC)CCCCCC(O)C)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 246.04
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.55
Molar Refractivity 63.36

Admin

Created at
17th Jul 2020
Updated at
14th May 2021