Structure Database (LMSD)

Common Name
Falcarinone
Systematic Name
1,9Z-heptadecadien-4,6-diyn-3-one
Synonyms
  • (Z)-heptadeca-1,9Z-dien-4,6-diyn-3-one
LM ID
LMFA12000336
Formula
C17H22O
Exact Mass
Calculate m/z
242.167065
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eryngium bourgatii (#46374)
Magnoliopsida (#3398)
Acetylenes from roots of Eryngium bourgatii,
Phytochemistry, 1992

String Representations

InChiKey (Click to copy)
UQEBOJRXTNLPKZ-KHPPLWFESA-N
InChi (Click to copy)
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-
SMILES (Click to copy)
C=CC(=O)C#CC#CC/C=C\CCCCCCC

Other Databases

KEGG ID
C08451
CHEBI ID
4973
PubChem CID
5281150

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 292.97
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 4.06
Molar Refractivity 77.89

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Updated at
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