Structure Database (LMSD)

Common Name
Tensyuic acid B
Systematic Name
2-(6-methoxy-6-oxohexyl)-3-methylenesuccinic acid
Synonyms
LM ID
LMFA01170155
Formula
C12H18O6
Exact Mass
Calculate m/z
258.11034
Sum Composition
FA 12:3;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)
ZMTXIFCPSXJBPW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H18O6/c1-8(11(14)15)9(12(16)17)6-4-3-5-7-10(13)18-2/h9H,1,3-7H2,2H3,(H,14,15)(H,16,17)
SMILES (Click to copy)
C(C(=C)C(C(O)=O)CCCCCC(=O)OC)(=O)O

Other Databases

CHEBI ID
133827
PubChem CID
23651873

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 258.34
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 1.45
Molar Refractivity 63.00

Admin

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