Marvin  03050809052D          

 18 19  0  0  1  0            999 V2000
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  1  0  0  0
  1  2  1  0  0  0  0
 16  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12  4  2  0  0  0  0
  4  6  1  0  0  0  0
 11  6  1  0  0  0  0
  3  7  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  5  1  0  0  0  0
 14  8  1  0  0  0  0
  9  5  2  0  0  0  0
  2  9  1  0  0  0  0
 10  7  1  0  0  0  0
  1 10  1  0  0  0  0
 10 17  1  6  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <ID>
CHEBI:48707

> <NAME>
(-)-citrinin

> <STAR>
3

> <SYNONYM>
citrinin; (3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; (3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid

> <IUPAC_NAME>
(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid

> <FORMULA>
C13H14O5

> <MASS>
250.24730

> <MONOISOTOPIC_MASS>
250.08412

> <CHARGE>
0

> <SMILES>
C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C

> <INCHI>
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1

> <INCHIKEY>
CQIUKKVOEOPUDV-IYSWYEEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
88597

> <CAS_REGISTRY_NUMBER>
518-75-2

> <KEGG_COMPOUND_ACCESSION>
C16765

> <KNAPSACK_ACCESSION>
C00029979

> <NIST_CHEMISTRY_WEBBOOK>
518-75-2

$$$$