Structure Database (LMSD)

Systematic Name
3,5,7,2',3',4'-Hexahydroxyflavone 3-glucoside
Synonyms
LM ID
LMPK12112510
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
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)
CMTYUVVBICETNN-FBRKSVJRSA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-11-15(28)17(30)18(31)21(33-11)34-20-16(29)12-9(25)3-6(23)4-10(12)32-19(20)7-1-2-8(24)14(27)13(7)26/h1-4,11,15,17-18,21-28,30-31H,5H2/t11-,15-,17+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FALGL0001
PubChem CID
44259512

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 382.87
Topological Polar Surface Area 232.81
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 1.78
Molar Refractivity 113.80

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Created at
-
Updated at
23rd Dec 2021