Structure Database (LMSD)

Common Name
Epoxyobovatachalcone
Systematic Name
4'',5''-Epoxy(6'',6''-dimethyl-4'',5''-dihydropyrano[2'',3'':4',3'])-2'-hydroxy-6'-methoxychalcone
Synonyms
LM ID
LMPK12120236
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BMZJUVJQWXFIKC-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-21(2)20-19(25-20)17-15(26-21)11-14(24-3)16(18(17)23)13(22)10-9-12-7-5-4-6-8-12/h4-11,19-20,23H,1-3H3/b10-9+
SMILES (Click to copy)
C12OC(C)(C)C3OC3C=1C(O)=C(C(/C=C/C1C=CC=CC=1)=O)C(OC)=C2

Other Databases

METABOLOMICS ID
FL1CA9NP0009
PubChem CID
42607596

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 323.45
Topological Polar Surface Area 70.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.48
Molar Refractivity 97.81

Admin

Created at
-
Updated at
-