Structure Database (LMSD)

Systematic Name
6'-Hydroxy-2,3,4,5,2'-pentamethoxy-3',4'-methylenedioxychalcone
Synonyms
LM ID
LMPK12120354
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
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)
OBPLDMNJOKPNQM-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-24-14-8-11(17(25-2)21(28-5)18(14)26-3)6-7-12(22)16-13(23)9-15-19(20(16)27-4)30-10-29-15/h6-9,23H,10H2,1-5H3/b7-6+
SMILES (Click to copy)
C12OCOC1=C(OC)C(C(=O)/C=C/C1C=C(OC)C(OC)=C(OC)C=1OC)=C(O)C=2

Other Databases

METABOLOMICS ID
FL1CELNS0004
PubChem CID
14332442

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 370.97
Topological Polar Surface Area 106.05
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 3.06
Molar Refractivity 106.80

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Updated at
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