Structure Database (LMSD)
Common Name
Cladosporacid A
Systematic Name
5,11-dihydroxy-2E-dodecenoic acid
Synonyms
LM ID
LMFA01050583
Formula
Exact Mass
Calculate m/z
230.15181
Sum Composition
Status
Curated
3D model of Cladosporacid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Magn Reson Chem, 2018
Pubmed ID:
28847042
DOI:
10.1002/mrc.4659
String Representations
InChiKey (Click to copy)
BAFMYYVGHUWMQJ-WEVVVXLNSA-N
InChi (Click to copy)
InChI=1S/C12H22O4/c1-10(13)6-3-2-4-7-11(14)8-5-9-12(15)16/h5,9-11,13-14H,2-4,6-8H2,1H3,(H,15,16)/b9-5+
SMILES (Click to copy)
C(/C=C/CC(O)CCCCCC(C)O)(=O)O
Other Databases
PubChem CID
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