Structure Database (LMSD)

Common Name
Emeguisin B
Systematic Name
Synonyms
LM ID
LMPK13080006
Formula
C24H25O5Cl
Exact Mass
Calculate m/z
428.139053
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Depsides and depsidones [PK1308]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus unguis (#40381)
Eurotiomycetes (#147545)
Isolation and structures of novel fungal depsidones, emeguisins A, B, and C, from Emericella unguis,
J. Chem. Soc., Perkin Trans. 1,, 1988

String Representations

InChiKey (Click to copy)
RQNMKGDKKQRCKL-HZOWPXDZSA-N
InChi (Click to copy)
InChI=1S/C24H25ClO5/c1-8-11(3)15-10-16(28-7)13(5)21-18(15)24(27)30-22-14(6)20(26)19(25)17(12(4)9-2)23(22)29-21/h8-10,26H,1-7H3/b11-8+,12-9+
SMILES (Click to copy)
C1(/C(/C)=C/C)=CC(OC)=C(C)C2OC3=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C3OC(=O)C1=2

Other Databases

PubChem CID
5387597

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 400.28
Topological Polar Surface Area 69.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.84
Molar Refractivity 119.27

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Created at
4th Feb 2022
Updated at
4th Feb 2022