Structure Database (LMSD)

Systematic Name
5,6-Dihydroxy-7-methoxyflavone 6-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12111094
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
ODYLPRCHWVWSMT-GSVZXUNASA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-29-14-8-13-16(11(24)7-12(30-13)10-5-3-2-4-6-10)18(26)21(14)32-22-20(28)19(27)17(25)15(9-23)31-22/h2-8,15,17,19-20,22-23,25-28H,9H2,1H3/t15-,17-,19+,20-,22+/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)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FE9GS0014
PubChem CID
10503524

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.97
Molar Refractivity 113.69

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Created at
-
Updated at
23rd Dec 2021