Structure Database (LMSD)

Common Name
Asperitaconic acid B
Systematic Name
9-acetoxy-3S-carboxy-2-methylidenenonanoic acid
Synonyms
  • 3S-(6-acetoxy-hexyl)itaconic acid
LM ID
LMFA01170147
Formula
C13H20O6
Exact Mass
Calculate m/z
272.12599
Sum Composition
FA 13:3;O4
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)
KGTVAJSWHXHSPP-NSHDSACASA-N
InChi (Click to copy)
InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
SMILES (Click to copy)
[C@H](C(=C)C(O)=O)(C(=O)O)CCCCCCOC(=O)C

Other Databases

PubChem CID
139589570

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
16th Jul 2020
Updated at
17th Jul 2020