Structure Database (LMSD)

Systematic Name
5,6-Dihydroxy-7-methoxyflavone 6-O-β-D-xylopyranoside
Synonyms
LM ID
LMPK12111093
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Active
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)
MBUDKOJZMLXUOB-YZESWHLOSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c1-27-15-8-14-16(11(22)7-13(29-14)10-5-3-2-4-6-10)18(25)20(15)30-21-19(26)17(24)12(23)9-28-21/h2-8,12,17,19,21,23-26H,9H2,1H3/t12-,17+,19-,21+/m1/s1
SMILES (Click to copy)
C1(OC)C=C2OC(C3C=CC=CC=3)=CC(=O)C2=C(O)C=1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FE9GS0013
PubChem CID
44258415

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 347.71
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.32
Molar Refractivity 107.17

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Created at
-
Updated at
13th Apr 2022