Structure Database (LMSD)

Common Name
Nemotinic acid
Systematic Name
4-hydroxyundeca-5,6-diene-8,10-diynoic acid
Synonyms
LM ID
LMFA01031036
Formula
C11H10O3
Exact Mass
Calculate m/z
190.062995
Sum Composition
FA 11:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Basidiomycota (#38240)
Chemistry of the higher fungi. Part V. The structures of nemotinic acid and nemotin,
J Chem Soc, 1955

String Representations

InChiKey (Click to copy)
DOCWUDHOAPAYAN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)
SMILES (Click to copy)
C(O)(=O)CCC(O)C=C=CC#CC#C

Other Databases

CHEBI ID
168159
PubChem CID
3035283

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 206.75
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 0.85
Molar Refractivity 52.65

Admin

Created at
-
Updated at
13th Apr 2021