Structure Database (LMSD)

Common Name
5-O-Methylembelin
Systematic Name
2-hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone
Synonyms
LM ID
LMPK15050007
Status
Active
Exact Mass
Calculate m/z
308.19876
Formula
C18H28O4
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)
KHBJLRRAMCJZLZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3
SMILES (Click to copy)
C1(OC)C(=O)C(CCCCCCCCCCC)=C(O)C(=O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Embelia schimperi (#2595069)
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
C10373
CHEBI ID
65842
PubChem CID
171489

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 332.20
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.40
Molar Refractivity 86.60

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