Structure Database (LMSD)

Common Name
Phaseol
Systematic Name
3,9-Dihydroxy-4-prenylcoumestan
Synonyms
LM ID
LMPK12090010
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
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)
FRXPSBUCIWPZMH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1

Other Databases

HMDB ID
HMDB0037922
CHEBI ID
175277
METABOLOMICS ID
FLIE1ANI0004
PubChem CID
44257530

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 281.71
Topological Polar Surface Area 83.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.51
Molar Refractivity 96.33

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Updated at
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