Marvin  04081314322D          

 24 26  0  0  1  0            999 V2000
   10.2676   -5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2676   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114   -5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689   -5.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127   -3.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4127   -5.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -5.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8152   -3.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -3.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650   -5.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1638   -5.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4212   -5.2351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4212   -4.4101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1225   -3.9976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8650   -4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -5.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050   -4.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -6.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 15 23  1  6  0  0  0
 20 24  1  0  0  0  0
M  END
> <ID>
CHEBI:4853

> <NAME>
esculin

> <DEFINITION>
A hydroxycoumarin that is the 6-O-β-D-glucoside of esculetin.

> <STAR>
3

> <SYNONYM>
Esculoside; Esculin; Esculetin 6-O-glucoside; esculetin 6-beta-D-glucoside; Aesculin; 7-Hydroxy-6-glucosyloxy-2H-chromene; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one; 6,7-Dihydroxycoumarin-6-O-glucoside; 6,7-Dihydroxycoumarin 6-glucoside

> <IUPAC_NAME>
7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside

> <FORMULA>
C15H16O9

> <MASS>
340.28210

> <MONOISOTOPIC_MASS>
340.07943

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

> <INCHIKEY>
XHCADAYNFIFUHF-TVKJYDDYSA-N

> <CAS_REGISTRY_NUMBER>
531-75-9

> <REAXYS_REGISTRY_NUMBER>
95387

> <CHEMIDPLUS>
531-75-9

> <KEGG_COMPOUND_ACCESSION>
C09264

> <KNAPSACK_ACCESSION>
C00002472

> <METACYC_ACCESSION>
14461

> <WIKIPEDIA_ACCESSION>
Aesculin

> <PUBMED_CITATION>
22564167; 23497098; 23499166

$$$$