Structure Database (LMSD)

Common Name
Panaquinquecol 6
Systematic Name
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate
Synonyms
LM ID
LMFA07010986
Formula
C19H26O4
Exact Mass
Calculate m/z
318.18311
Sum Composition
WE 19:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panax quinquefolius (#44588)
Magnoliopsida (#3398)
Acetylenes from Panax quinquefolium,
Phytochemistry, 1992

String Representations

InChiKey (Click to copy)
GWHBQXMCXHWXBO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
SMILES (Click to copy)
C(C=C)(O)C#CC#CC(OC(C)=O)C1OC1CCCCCCC

Other Databases

HMDB ID
HMDB0035500
CHEBI ID
174325
PubChem CID
57489663

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 344.22
Topological Polar Surface Area 59.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.75
Molar Refractivity 91.39

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Created at
-
Updated at
4th Sep 2024