Structure Database (LMSD)

Common Name
Tensyuic acid C
Systematic Name
2-(6-ethoxy-6-oxohexyl)-3-methylenesuccinic acid
Synonyms
LM ID
LMFA01170157
Formula
C13H20O6
Exact Mass
Calculate m/z
272.12599
Sum Composition
FA 13:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus niger (#5061)
Eurotiomycetes (#147545)
Absolute configuration of ceriporic acids, the iron redox-silencing metabolites produced by a selective lignin-degrading fungus, Ceriporiopsis subvermispora.,
Chem Phys Lipids, 2009
Pubmed ID: 19477313

String Representations

InChiKey (Click to copy)
STUMFFBVBKIJSG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)
SMILES (Click to copy)
C(C(=C)C(C(O)=O)CCCCCC(=O)OCC)(=O)O

Other Databases

CHEBI ID
133829
PubChem CID
17757653

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 275.64
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.13
Molar Refractivity 68.11

Admin

Created at
19th May 2021
Updated at
19th May 2021