Structure Database (LMSD)

Common Name
Scutellarein 6,7-dimethyl ether 4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111137
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
FAKLXTCIXLJJOQ-VLXBDIDVSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-31-14-8-13-15(16(25)20(14)32-2)11(24)7-12(34-13)9-3-5-10(6-4-9)33-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0033
PubChem CID
44258451

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 187.42
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 2.79
Molar Refractivity 120.30

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Created at
-
Updated at
25th Nov 2021