Structure Database (LMSD)

Common Name
Repensol3,7,9-Trihydroxycoumestan
Systematic Name
7,10,12-Trihydroxycoumestan
Synonyms
LM ID
LMPK12090029
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)
CFUAZBGEKBTCSH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)21-15(19)13-12-9(18)3-7(17)5-11(12)20-14(8)13/h1-5,16-18H
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(O)=CC(O)=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0034138
CHEBI ID
171700
METABOLOMICS ID
FLIE1LNS0001
PubChem CID
44257533

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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Updated at
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