Structure Database (LMSD)

Common Name
Asperitaconic acid C
Systematic Name
8-oxo-3S-carboxy-2-methylidenenonanoic acid
Synonyms
  • 3S-(5-oxohexyl)itaconic acid
LM ID
LMFA01170148
Formula
C11H16O5
Exact Mass
Calculate m/z
228.099775
Sum Composition
FA 11:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IGSGZWAWTKVRCR-VIFPVBQESA-N
InChi (Click to copy)
InChI=1S/C11H16O5/c1-7(12)5-3-4-6-9(11(15)16)8(2)10(13)14/h9H,2-6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
SMILES (Click to copy)
[C@H](C(=C)C(O)=O)(C(=O)O)CCCCC(=O)C

Other Databases

PubChem CID
139589571

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 232.25
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 1.48
Molar Refractivity 57.05

Admin

Created at
16th Jul 2020
Updated at
17th Jul 2020