Structure Database (LMSD)

Common Name
Bavacoumestan A
Systematic Name
Synonyms
LM ID
LMPK12090017
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Curated
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)
RPMMXKVPBSLSDA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=C5CC(O)C(C)(C)OC5=CC=4OC=3C=2C=C1

Other Databases

CHEBI ID
185422
METABOLOMICS ID
FLIE1ANP0006
PubChem CID
5321811

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 280.78
Topological Polar Surface Area 95.11
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 96.98

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Updated at
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