Mrv0541 08051411372D          

 26 31  0  0  0  0            999 V2000
    1.1438   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -1.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1350    0.2569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8451   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -1.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.0094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2477    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 20  1  6  0  0  0
  7 21  1  6  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 26  1  6  0  0  0
  8 15  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
> <ID>
CHEBI:78577

> <NAME>
aflatoxin M1 8,9-epoxide

> <DEFINITION>
A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1.

> <STAR>
3

> <SYNONYM>
AFM1E; Aflatoxin-M1-8,9-epoxide

> <IUPAC_NAME>
(6aS,7aS,8aR,8bS)-8b-hydroxy-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione

> <FORMULA>
C17H12O8

> <MASS>
344.27240

> <MONOISOTOPIC_MASS>
344.05322

> <CHARGE>
0

> <SMILES>
COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12

> <INCHI>
InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1

> <INCHIKEY>
XRWIIRKFSUFIPZ-HJWJTTGWSA-N

> <CAS_REGISTRY_NUMBER>
161596-64-1

> <KEGG_COMPOUND_ACCESSION>
C19594

$$$$