Structure Database (LMSD)

Common Name
17-Hydroxypanaxacol
Systematic Name
(9R,10R)-9,10,17-trihydroxyheptadeca-4,6-diyn-3-one
Synonyms
LM ID
LMFA05000762
Formula
C17H26O4
Exact Mass
Calculate m/z
294.18311
Sum Composition
FA 17:4;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
LTIDMSJIINYOAX-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H26O4/c1-2-15(19)11-7-6-9-13-17(21)16(20)12-8-4-3-5-10-14-18/h16-18,20-21H,2-5,8,10,12-14H2,1H3/t16-,17-/m1/s1
SMILES (Click to copy)
CCC(=O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCCO

Other Databases

PubChem CID
56970323

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 324.62
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.27
Molar Refractivity 83.78

Admin

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