Structure Database (LMSD)

Common Name
Xanthoangelol H
Systematic Name
6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':2',3']-4'-hydroxy-4'-methoxychalcone
Synonyms
LM ID
LMPK12120095
Formula
C21H22O5
Exact Mass
Calculate m/z
354.146725
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)
BLZMHRPUJFCGIJ-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
SMILES (Click to copy)
C1(O)C=CC(/C=C/C(C2C3OC(C)(C)C(O)CC=3C(OC)=CC=2)=O)=CC=1

Other Databases

METABOLOMICS ID
FL1C1ANP0020
PubChem CID
6479089

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 335.81
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.94
Molar Refractivity 99.91

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Updated at
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