Structure Database (LMSD)

Systematic Name
3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone
Synonyms
LM ID
LMPK12120356
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VAKBZJXPGKSDQT-BDVHTTMESA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=C(OC)C(O)=C(OC(=O)/C(/C)=C\C)C=1OC

References

Taxonomy Information

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

Other Databases

CHEBI ID
178245
METABOLOMICS ID
FL1CG9NI0001
PubChem CID
42607633

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 377.77
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.88
Molar Refractivity 107.75

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Updated at
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