Structure Database (LMSD)

HO O OH HO OH HO HO O O O O
Systematic Name
5,7,2'-Trihydroxyflavone 7-glucuronide
Synonyms
LM ID
LMPK12110117
Formula
C21H18O11
Exact Mass
Calculate m/z
446.084915
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
ZUWLOUKBEQEHEC-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C(O)=CC=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FA8GS0001
PubChem CID
44257607

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 362.65
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.47
Molar Refractivity 108.86

Admin

Created at
-
Updated at
19th Oct 2021