LIPID MAPS

Structure Database (LMSD)

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Common Name

5-O-Methylembelin

Systematic Name

2-hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone

Synonyms

LM ID

LMPK15050007

Formula

C₁₈H₂₈O₄

Exact Mass

Calculate m/z

308.19876

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

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

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