Structure Database (LMSD)

Common Name
Embelin
Systematic Name
2,5-dihydroxy-3-undecyl-1,4-benzoquinone
Synonyms
LM ID
LMPK15050006
Formula
C17H26O4
Exact Mass
Calculate m/z
294.18311
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
Embelia schimperi (#2595069)
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)
IRSFLDGTOHBADP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
SMILES (Click to copy)
C1(O)C(=O)C(CCCCCCCCCCC)=C(O)C(=O)C=1

Other Databases

KEGG ID
C10342
CHEBI ID
4778
PubChem CID
3218
Cayman ID
11838
PDB ID
EMJ
GuidePharm ID
11209

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 314.90
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.31
Molar Refractivity 82.22

Admin

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