Structure Database (LMSD)

Systematic Name
3,5,7,4'-Tetrahydroxy-6-(3-hydroxy-3-methylbutyl)flavone
Synonyms
LM ID
LMPK12111979
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CIYMYAQLSJQKAQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-20(2,26)8-7-12-13(22)9-14-15(16(12)23)17(24)18(25)19(27-14)10-3-5-11(21)6-4-10/h3-6,9,21-23,25-26H,7-8H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1CCC(O)(C)C

Other Databases

METABOLOMICS ID
FL5FAANI0002
PubChem CID
44259047

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.17
Molar Refractivity 99.82

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Updated at
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