Structure Database (LMSD)

Systematic Name
5,7,8-Trihydroxyflavone 5-glucoside
Synonyms
LM ID
LMPK12111325
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
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)
WRNOCNYTWGRQMW-FKRBRYKNSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-8-14-17(26)18(27)19(28)21(31-14)30-13-7-11(24)16(25)20-15(13)10(23)6-12(29-20)9-4-2-1-3-5-9/h1-7,14,17-19,21-22,24-28H,8H2/t14-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL3FF9GS0007
PubChem CID
44258558

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 172.12
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.67
Molar Refractivity 108.80

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Created at
-
Updated at
23rd Dec 2021