Structure Database (LMSD)

Common Name
Tridaxidone
Systematic Name
5,7,2'-Trihydroxy-3,6,4'-trimethoxyflavone 7-glucoside
Synonyms
  • 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one
LM ID
LMPK12113047
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
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)
GGWQEKOBVMCBHI-NPVWYNPDSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-9-4-5-10(11(26)6-9)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
SMILES (Click to copy)
C1(O)C=C(OC)C=CC=1C1=C(OC)C(=O)C2C(O)=C(OC)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FELGS0005
PubChem CID
101160775

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 128.46

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Created at
-
Updated at
23rd Sep 2021