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
Formula
C21H22O11
Exact Mass
Calculate m/z
450.116215
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)
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

Other Databases

METABOLOMICS ID
FL1BAAGS0001
PubChem CID
10789705

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