Structure Database (LMSD)

Common Name
Suberonone
Systematic Name
2,5-dihydroxy-3-pentadecyl-1,4-benzoquinone
Synonyms
LM ID
LMPK15050008
Formula
C21H34O4
Exact Mass
Calculate m/z
350.24571
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
GXDURRGUXLDZKN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
SMILES (Click to copy)
C1(O)C(=O)C(CCCCCCCCCCCCCCC)=C(O)C(=O)C=1

Other Databases

PubChem CID
4187769

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 384.10
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.87
Molar Refractivity 100.69

Admin

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