Mrv0541 08051412132D          

 25 27  0  0  1  0            999 V2000
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   -0.8542    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    2.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    2.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121    0.6878    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <ID>
CHEBI:53108

> <NAME>
aflatoxin B1 triol

> <DEFINITION>
An organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:78575

> <SYNONYM>
aflatoxin B1 trialcohol; AFBDOH

> <IUPAC_NAME>
7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione

> <FORMULA>
C17H18O8

> <MASS>
350.32000

> <MONOISOTOPIC_MASS>
350.10017

> <CHARGE>
0

> <SMILES>
COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12

> <INCHI>
InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3

> <INCHIKEY>
OKGOPKLFGPTQFQ-UHFFFAOYSA-N

> <PUBMED_CITATION>
11409944

$$$$