Structure Database (LMSD)

Common Name
Scutellarein 4'-methyl ether 7-glucuronide
Systematic Name
Synonyms
  • Clerodendroside
LM ID
LMPK12111148
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)
COHYXLXOTCUVTQ-SXFAUFNYSA-N
InChi (Click to copy)
InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)11-6-10(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1C(C2=CC(=O)C3C(O)=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3O2)=CC=C(OC)C=1

Other Databases

METABOLOMICS ID
FL3FEAGS0044
PubChem CID
11968369

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
25th Nov 2021