Structure Database (LMSD)

Common Name
Acacetin 7-(6''-methylglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12110448
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
Status
Active
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)
NCDRCVIENURMRZ-KHYDEXNFSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,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)OC)O2)=CC2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FABGS0004
PubChem CID
14482777

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 167.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 2.87
Molar Refractivity 118.13

Admin

Created at
-
Updated at
4th Nov 2021