Structure Database (LMSD)

Systematic Name
5,2',4',5'-Tetrahydroxy-3-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavone
Synonyms
LM ID
LMPK12110924
Formula
C25H26O8
Exact Mass
Calculate m/z
454.16277
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HENAAGIOPZLIKO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O8/c1-24(2,31)7-5-13-21(30)20-18(29)11-19-12(6-8-25(3,4)33-19)23(20)32-22(13)14-9-16(27)17(28)10-15(14)26/h6,8-11,26-29,31H,5,7H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C(O)=CC(O)=C(O)C=3)=C(CCC(O)(C)C)C(=O)C=1C(O)=C2

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0033666
CHEBI ID
175621
METABOLOMICS ID
FL3FALNP0013
PubChem CID
14630497

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 405.48
Topological Polar Surface Area 142.66
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.64
Molar Refractivity 124.07

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Updated at
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