Structure Database (LMSD)

Common Name
Hovetrichoside C
Systematic Name
2,4,6,4'-Tetrahydroxy-2-benzylcoumaranone 4-O-glucoside
Synonyms
  • Maesopsin 4-O-glucoside
LM ID
LMPK12130069
Status
Active
Exact Mass
Calculate m/z
450.116215
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KJIWCKSQHHNTTL-CTAUWVKESA-N
InChi (Click to copy)
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C2C(=O)C(O)(CC3C=CC(O)=CC=3)OC2=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 378.83
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 0.79
Molar Refractivity 107.78

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Created at
-
Updated at
13th Oct 2021