Structure Database (LMSD)

Common Name
Abrusin
Systematic Name
Synonyms
  • 8-C-Glucosyl-6,7-di-O-methyl-scutellarein
LM ID
LMPK12111102
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
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)
ZVIIYPXWZIMUGT-AQZWWPQGSA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-31-22-15(21-19(30)18(29)16(27)13(8-24)34-21)20-14(17(28)23(22)32-2)11(26)7-12(33-20)9-3-5-10(25)6-4-9/h3-7,13,16,18-19,21,24-25,27-30H,8H2,1-2H3/t13-,16-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FEACS0001
PubChem CID
90871502

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 119.72

Admin

Created at
-
Updated at
1st Dec 2021