Structure Database (LMSD)

Common Name
Emeguisin A
Systematic Name
Synonyms
LM ID
LMPK13080005
Formula
C23H23O5Cl
Exact Mass
Calculate m/z
414.123403
Status
Curated
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)
NNSBJESOIUHEGF-AMMQDNIMSA-N
InChi (Click to copy)
InChI=1S/C23H23ClO5/c1-7-10(3)14-9-15(25)12(5)20-17(14)23(27)29-21-13(6)19(26)18(24)16(11(4)8-2)22(21)28-20/h7-9,25-26H,1-6H3/b10-7+,11-8+
SMILES (Click to copy)
C1(/C(/C)=C/C)=CC(O)=C(C)C2OC3=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C3OC(=O)C1=2

Other Databases

PubChem CID
14164492

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 382.98
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.54
Molar Refractivity 114.38

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