Structure Database (LMSD)

Common Name
Isoscutellarein 8,4'-dimethyl ether 7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12111348
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
IODWNLNKJMYBJL-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)13-7-11(24)15-12(25)8-14(19(32-2)20(15)33-13)34-23-18(28)16(26)17(27)21(35-23)22(29)30/h3-8,16-18,21,23,25-28H,1-2H3,(H,29,30)/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(OC)=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

METABOLOMICS ID
FL3FFAGS0009
PubChem CID
44258575

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

Admin

Created at
-
Updated at
4th Nov 2021