21 23  0  0  0  0  0  0  0  0999 V2000
   24.9721  -31.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0247  -33.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7599  -31.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1902  -31.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7482  -34.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1611  -34.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5418  -31.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6956  -29.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3907  -31.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2018  -29.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5359  -33.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7423  -35.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3792  -33.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3294  -31.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3294  -34.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5797  -34.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1113  -31.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3294  -29.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1113  -33.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7862  -33.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5797  -35.4700    0.0000 O   0  0  0  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  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
 11 15  1  0     0  0
 13 16  1  0     0  0
 14 17  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 16 21  2  0     0  0
  7 11  2  0     0  0
  9 13  1  0     0  0
 17 19  1  0     0  0
M  END
> <ID>
CHEBI:8825

> <NAME>
Rhein

> <STAR>
2

> <SYNONYM>
Rhein

> <FORMULA>
C15H8O6; C15H8O6

> <MASS>
284.221

> <MONOISOTOPIC_MASS>
284.03209

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1

> <INCHI>
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

> <INCHIKEY>
FCDLCPWAQCPTKC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
478-43-3

> <KEGG_COMPOUND_ACCESSION>
C10401

> <KNAPSACK_ACCESSION>
C00002861

> <LINCS_ACCESSION>
LSM-20950

$$$$