Structure Database (LMSD)

Common Name
Aureusidin 6-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12130035
Formula
C21H18O12
Exact Mass
Calculate m/z
462.07983
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
FEUCUHLYVPMSHF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)4-13-15(25)14-11(24)5-8(6-12(14)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(OC1OC(C(O)=O)C(O)C(O)C1O)C=C2O

Other Databases

METABOLOMICS ID
FL1AACGS0004
PubChem CID
42607767

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 382.34
Topological Polar Surface Area 207.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 1.12
Molar Refractivity 108.32

Admin

Created at
-
Updated at
-