Structure Database (LMSD)

Common Name
Thysanone
Systematic Name
Synonyms
LM ID
LMPK13030001
Formula
C14H12O6
Exact Mass
Calculate m/z
276.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Benzoisochromanquinones [PK1303]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thysanophora penicillioides (#168473)
Eurotiomycetes (#147545)
Structure of stereochemistry of thysanone: a novel human rhinovirus 3C-protease inhibitor from Thysanophora penicilloides,
Tetrahedron Letts, 1991

String Representations

InChiKey (Click to copy)
NNXPHSFVRRTOJM-OVZGEXIGSA-N
InChi (Click to copy)
InChI=1S/C14H12O6/c1-5-2-7-11(14(19)20-5)13(18)10-8(12(7)17)3-6(15)4-9(10)16/h3-5,14-16,19H,2H2,1H3/t5-,14+/m0/s1
SMILES (Click to copy)
C12C(O)=CC(O)=CC=1C(=O)C1C[C@@](C)([H])O[C@](O)([H])C=1C2=O

Other Databases

CHEBI ID
168200
PubChem CID
10333648

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 239.68
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.47
Molar Refractivity 67.65

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Updated at
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