Structure Database (LMSD)

Common Name
Aureol
Systematic Name
1,3,9-Trihydroxycoumestan
Synonyms
LM ID
LMPK12090039
Formula
C15H8O6
Exact Mass
Calculate m/z
284.03209
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WIRRQLQRDSREEG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)14/h1-5,16-18H
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C(O)=C1

Other Databases

HMDB ID
HMDB0037921
CHEBI ID
169763
METABOLOMICS ID
FLIEAANS0001
PubChem CID
5491648

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 206.64
Topological Polar Surface Area 104.04
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.71
Molar Refractivity 74.86

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