Structure Database (LMSD)

Systematic Name
8,9-Dihydroxy-1-methylcoumestan
Synonyms
  • Mutisifurocoumarin
LM ID
LMPK12090038
Formula
C16H10O5
Exact Mass
Calculate m/z
282.052825
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)
BAEPLXZETIZHEU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O5/c1-7-3-2-4-11-13(7)15-14(16(19)21-11)8-5-9(17)10(18)6-12(8)20-15/h2-6,17-18H,1H3
SMILES (Click to copy)
C1=CC2OC(=O)C3C4C=C(O)C(O)=CC=4OC=3C=2C(C)=C1

Other Databases

CHEBI ID
196270
METABOLOMICS ID
FLIE9CNM0001
PubChem CID
3081083

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 215.15
Topological Polar Surface Area 83.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.31
Molar Refractivity 77.94

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