Structure Database (LMSD)

Common Name
Crepenynic acid
Systematic Name
9Z-Octadecen-12-ynoic acid
Synonyms
  • Crepeninic acid
LM ID
LMFA01030742
Status
Active
Exact Mass
Calculate m/z
278.22458
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SAOSKFBYQJLQOS-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC#CCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crepis foetida (#268017)
Magnoliopsida (#3398)
A New Type of Naturally Occurring Polyunsaturated Fatty Acid,
J Org Chem, 1964

Other Databases

LIPIDAT ID
5792
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022