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
C19H30O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl hydroquinones and derivatives [PK1505]

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
C10399
CHEBI ID
8779
PubChem CID
100659

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