Structure Database (LMSD)

Common Name
Hispidulin 7-glucuronide
Systematic Name
Synonyms
  • 6-O-methylscutellarin
LM ID
LMPK12111120
Formula
C22H20O12
Exact Mass
Calculate m/z
476.09548
Status
Curated
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)
GVEZRDBRYNJUDQ-QSUZLTIMSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/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(O)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
167839
METABOLOMICS ID
FL3FEAGS0016
PubChem CID
5318059

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.74
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.48
Molar Refractivity 115.41

Admin

Created at
-
Updated at
20th Sep 2021