Structure Database (LMSD)

Common Name
Asperitaconic acid A
Systematic Name
9-hydroxy-3S-methoxycarbonyl-2-methylidenenonanoic acid
Synonyms
LM ID
LMFA01170146
Formula
C12H20O5
Exact Mass
Calculate m/z
244.131075
Sum Composition
FA 12:2;O3
Status
Curated
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)
Asperitaconic acids A-C, antibacterial itaconic acid derivatives produced by a marine-derived fungus of the genus Aspergillus.,
J Antibiot (Tokyo), 2018
Pubmed ID: 29973682

String Representations

InChiKey (Click to copy)
CPKOINXTFBNYMW-JTQLQIEISA-N
InChi (Click to copy)
InChI=1S/C12H20O5/c1-9(11(14)15)10(12(16)17-2)7-5-3-4-6-8-13/h10,13H,1,3-8H2,2H3,(H,14,15)/t10-/m0/s1
SMILES (Click to copy)
[C@H](C(=C)C(O)=O)(C(=O)OC)CCCCCCO

Other Databases

PubChem CID
38357880

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 252.19
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 1.64
Molar Refractivity 62.94

Admin

Created at
16th Jul 2020
Updated at
16th Jul 2020