Structure Database (LMSD)

Common Name
Cladosporacid B
Systematic Name
9,11-dihydroxy-2E-dodecenoic acid
Synonyms
LM ID
LMFA01050582
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

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)
QOIUJZNTHOTPEI-SOFGYWHQSA-N
InChi (Click to copy)
InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h6,8,10-11,13-14H,2-5,7,9H2,1H3,(H,15,16)/b8-6+
SMILES (Click to copy)
C(/C=C/CCCCCC(O)CC(C)O)(=O)O

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
156581611

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 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.28
Molar Refractivity 63.19

Admin

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