Structure Database (LMSD)

HO O OH HO HO O O OH O O
Common Name
Chrysin 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110149
Formula
C21H18O10
Exact Mass
Calculate m/z
430.09
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)
IDRSJGHHZXBATQ-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/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=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

CHEBI ID
181485
METABOLOMICS ID
FL3FA9GS0004
PubChem CID
14135335

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 353.86
Topological Polar Surface Area 168.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.77
Molar Refractivity 107.20

Admin

Created at
-
Updated at
9th Jun 2022