LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

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