Structure Database (LMSD)

Common Name
Nudic Acid B
Systematic Name
7-Cyano-2E-heptene-4,6-diynoic acid
Synonyms
  • Diatretyne 2, Diatretyne II
LM ID
LMFA01110002
Formula
C8H3NO2
Exact Mass
Calculate m/z
145.016379
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Cyano fatty acids [FA0111]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Clitocybe (#2644745)
Agaricomycetes (#155619)
Structure of diatretyne 2, an antibiotic polyacetylenic nitrile from Clitocybe diatreta.,
Science, 1955
Pubmed ID: 14372966
Tricholoma (#40144)
Agaricomycetes (#155619)
Identity of nudic acid B and diatretyne diatretyne II.,
Nature, 1957
Pubmed ID: 13430793

String Representations

InChiKey (Click to copy)
DMGKNZBGIHCAMP-GQCTYLIASA-N
InChi (Click to copy)
InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
SMILES (Click to copy)
C(/C=C/C#CC#CC#N)(=O)O

Other Databases

CHEBI ID
185077
PubChem CID
6433188

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 154.42
Topological Polar Surface Area 61.09
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.16
Molar Refractivity 37.94

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Created at
29th Aug 2022
Updated at
29th Aug 2022