LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Emeguisin D

Systematic Name

Synonyms

LM ID

LMPK13080004

Formula

C₂₃H₂₂O₅Cl₂

Exact Mass

Calculate m/z

448.084431

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus unguis (#40381)

Eurotiomycetes (#147545)

Diphenyl ethers and depsidones from the endophytic fungus Aspergillus unguis BCC54176,
Tetrahedron, 2022

DOI: 10.1016/j.tet.2021.132612

String Representations

InChiKey (Click to copy)

BSBVPROQRAVSPJ-FIFLTTCUSA-N

InChi (Click to copy)

InChI=1S/C23H22Cl2O5/c1-7-9(3)13-15-20(11(5)18(26)16(13)24)29-22-14(10(4)8-2)17(25)19(27)12(6)21(22)30-23(15)28/h7-8,26-27H,1-6H3/b9-7+,10-8+

SMILES (Click to copy)

C1(/C(/C)=C/C)=C(Cl)C(O)=C(C)C2OC3=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C3OC(=O)C1=2

Other Databases

PubChem CID

170990780

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 3

Aromatic Rings 2

Rotatable Bonds 2

Van der Waals Molecular Volume 398.19

Topological Polar Surface Area 80.13

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 7.19

Molar Refractivity 119.39

Admin

Created at

4th Feb 2022

Updated at