Structure Database (LMSD)

Systematic Name
7-Hydroxy-5,8-dimethoxyflavone 7-glucuronide
Synonyms
LM ID
LMPK12111326
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
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)
LMTRDSHAEJKTPM-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-30-13-9-14(33-23-18(27)16(25)17(26)21(34-23)22(28)29)19(31-2)20-15(13)11(24)8-12(32-20)10-6-4-3-5-7-10/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23+/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)=C(OC)C2OC(C3C=CC=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FF9GS0008
PubChem CID
44258559

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 167.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.08
Molar Refractivity 118.64

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Created at
-
Updated at
23rd Dec 2021