Structure Database (LMSD)

Common Name
Rapanone
Systematic Name
2,5-dihydroxy-3-tridecyl-1,4-benzoquinone
Synonyms
LM ID
LMPK15050009
Status
Active
Exact Mass
Calculate m/z
322.21441
Formula


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)
AMKNOBHCKRZHIO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
SMILES (Click to copy)
C1(O)C(=O)C(CCCCCCCCCCCCC)=C(O)C(=O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Connarus (#25894)
Magnoliopsida (#3398)
Inhibitory effects of sudanese medicinal plant extracts on hepatitis C virus (HCV) protease.,
Phytother Res, 2000
Pubmed ID: 11054840

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 349.50
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.09
Molar Refractivity 91.46

Admin

Created at
6th Jan 2021
Updated at
6th Jan 2021