Structure Database (LMSD)

Common Name
Panaxacol
Systematic Name
(9R,10R)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
Synonyms
LM ID
LMFA05000761
Formula
C17H26O3
Exact Mass
Calculate m/z
278.188195
Sum Composition
FOH 17:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]
Oxygenated hydrocarbons [FA12]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Apium graveolens (#4045)
Magnoliopsida (#3398)
Antimicrobial polyacetylenes from Panax ginseng hairy root culture.,
Chem Pharm Bull (Tokyo), 2012
Pubmed ID: 22382419

String Representations

InChiKey (Click to copy)
VNLATJUGAZKQEH-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m1/s1
SMILES (Click to copy)
CCC(=O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCC

Other Databases

CHEBI ID
174659
PubChem CID
129429

Calculated Physicochemical Properties

Heavy Atoms 20
Rings
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 315.83
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.02
Molar Refractivity 81.88

Admin

Created at
3rd May 2022
Updated at
3rd May 2022