Structure Database (LMSD)

Common Name
Ginsenoyne J
Systematic Name
(4E,9Z)-1,4,9-heptadecatriene-6-yn-3-ol
Synonyms
LM ID
LMFA05000779
Formula
C17H26O
Exact Mass
Calculate m/z
246.198365
Sum Composition
FOH 17:5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panax ginseng (#4054)
Magnoliopsida (#3398)
Three acetylenic compounds from roots of Panax ginseng,
Phytochemistry, 1992

String Representations

InChiKey (Click to copy)
AZYMFOSYSFSUMW-JXNPCESCSA-N
InChi (Click to copy)
InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10-,16-15+
SMILES (Click to copy)
C=CC(O)/C=C/C#CC/C=C\CCCCCCC

Other Databases

PubChem CID
15736263

Calculated Physicochemical Properties

Heavy Atoms 18
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 298.25
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.69
Molar Refractivity 80.76

Admin

Created at
15th Sep 2023
Updated at
15th Sep 2023