Structure Database (LMSD)

Common Name
Nemotin
Systematic Name
Undeca-5,6-diene-8,10-diyn-4-olide
Synonyms
LM ID
LMFA07040147
Formula
C11H8O2
Exact Mass
Calculate m/z
172.05243
Sum Composition
FA 11:7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

String Representations

InChiKey (Click to copy)
FRTIRZDYHKNXHV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2
SMILES (Click to copy)
C1(OC(=O)CC1)C=C=CC#CC#C

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

Other Databases

PubChem CID
10395

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 185.60
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.33
Molar Refractivity 48.89

Admin

Created at
13th Apr 2021
Updated at
13th Apr 2021