Structure Database (LMSD)

Common Name
Hispidol 6-glucoside
Systematic Name
Synonyms
LM ID
LMPK12130003
Formula
C21H20O9
Exact Mass
Calculate m/z
416.110735
Status
Active
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)
GVRZCIYFKOQSQL-QNDFHXLGSA-N
InChi (Click to copy)
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=CC(O)=CC=3)OC=1C=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2

Other Databases

METABOLOMICS ID
FL1A1AGS0001
PubChem CID
42607740

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 358.61
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.90
Molar Refractivity 104.93

Admin

Created at
-
Updated at
13th Oct 2021