Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 8-glucoside
Systematic Name
Synonyms
  • Takakin 8-O-beta-D-glucoside
LM ID
LMPK12111354
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
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)
ICSFPIDSHAZCAQ-LNBCOLIQSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)20(21(16)31-14)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-24,26-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1(O)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGS0016
PubChem CID
44258581

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

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Created at
-
Updated at
6th Jan 2022