Structure Database (LMSD)

Common Name
Panaxacol
Systematic Name
(9R,10R)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
Synonyms
LM ID
LMFA05000761
Status
Active
Exact Mass
Calculate m/z
278.188195
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)
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

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

Other Databases

CHEBI ID
PubChem CID

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