Structure Database (LMSD)

Common Name
6-Hydroxytricetin 5-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111261
Formula
C21H20O13
Exact Mass
Calculate m/z
480.090395
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)
JDBDGLAGDFVVDW-FFYOZGDPSA-N
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-13-17(29)18(30)19(31)21(33-13)34-20-14-7(23)3-11(32-12(14)4-10(26)16(20)28)6-1-8(24)15(27)9(25)2-6/h1-4,13,17-19,21-22,24-31H,5H2/t13-,17-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1O

Other Databases

METABOLOMICS ID
FL3FEGGS0002
PubChem CID
44258528

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
18th Nov 2021