Structure Database (LMSD)

Systematic Name
5,6,2',3',5',6'-Hexamethoxyflavone
Synonyms
LM ID
LMPK12110095
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
NCXFRNCNVLBXSM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c1-23-13-8-7-12-17(19(13)26-4)11(22)9-14(29-12)18-20(27-5)15(24-2)10-16(25-3)21(18)28-6/h7-10H,1-6H3
SMILES (Click to copy)
C12C(=O)C=C(C3C(OC)=C(OC)C=C(OC)C=3OC)OC=1C=CC(OC)=C2OC

Other Databases

METABOLOMICS ID
FL3F98NS0016
PubChem CID
21580515

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 351.28
Topological Polar Surface Area 85.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.41
Molar Refractivity 107.34

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Updated at
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