Structure Database (LMSD)

Common Name
Herbacetin 8-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12113122
Formula
C21H18O13
Exact Mass
Calculate m/z
478.074745
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)
KQVXFPZLTYVNGJ-ORYXKJSJSA-N
InChi (Click to copy)
InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)16-13(27)11(25)10-8(23)5-9(24)17(18(10)32-16)33-21-15(29)12(26)14(28)19(34-21)20(30)31/h1-5,12,14-15,19,21-24,26-29H,(H,30,31)/t12-,14-,15+,19-,21+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0008
PubChem CID
44259938

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 380.23
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 1.89
Molar Refractivity 112.19

Admin

Created at
-
Updated at
3rd Nov 2021