ChEBI


 24 26  0     1  0            999 V2000
    1.9310    0.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9310   -0.2724    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2759    0.8621    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5897    0.8724    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2759   -0.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5931   -0.6552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6241    0.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2724    1.6103    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2517    0.4897    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6241   -0.2724    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2586   -0.2759    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0241    0.8586    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000    0.8690    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2862    0.1552    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9414    0.5310    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2862   -0.5931    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5931    0.1552    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9414   -0.9724    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6379   -0.9724    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5931   -0.5931    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2345    0.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9414   -1.7207    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2345   -0.9724    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8103    0.0448    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  2  0     0  0
  6 11  2  0     0  0
  7 12  1  0     0  0
  9 13  2  0     0  0
 14 12  1  1     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 16 19  1  6     0  0
 17 20  1  0     0  0
 17 21  1  1     0  0
 18 22  1  1     0  0
 20 23  1  6     0  0
 21 24  1  0     0  0
  7 10  1  0     0  0
  9 11  1  0     0  0
 18 20  1  0     0  0
M  END
> <ID>
CHEBI:17989

> <NAME>
daphnin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23561; CHEBI:4322; CHEBI:14096

> <SYNONYM>
daphnin; Daphnin; 8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside; 7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one; 7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin

> <IUPAC_NAME>
7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one

> <FORMULA>
C15H16O9

> <MASS>
340.28214

> <MONOISOTOPIC_MASS>
340.07943

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1

> <INCHIKEY>
HOIXTKAYCMNVMY-PVOAASPHSA-N

> <CAS_REGISTRY_NUMBER>
486-55-5

> <KEGG_COMPOUND_ACCESSION>
C01421

$$$$