ChEBI


 23 28  0  0  0  0  0  0  0  0  1 V2000
   14.2340  -16.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340  -18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822  -16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822  -18.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9303  -16.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9303  -18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5378  -16.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5378  -18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3859  -16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3859  -18.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3859  -14.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340  -14.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0822  -14.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897  -14.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897  -16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5378  -14.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784  -16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265  -16.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784  -18.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265  -18.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784  -20.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746  -18.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6265  -15.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  1  9  1  0  0  0  0
 13 12  2  0  0  0  0
  3 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  2  0  0  0  0
  9 11  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 18  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <ID>
CHEBI:30614

> <NAME>
benzo[a]pyrene diol epoxide I

> <STAR>
3

> <SYNONYM>
BPDE; BP 7,8-Diol-9,10-epoxide 2; benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide; benzo(a)pyrene diolepoxide I; Benzo(a)pyrene diol epoxide; 7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide

> <IUPAC_NAME>
7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol; 7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol

> <FORMULA>
C20H14O3

> <MASS>
302.32336

> <MONOISOTOPIC_MASS>
302.09429

> <CHARGE>
0

> <SMILES>
OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45

> <INCHI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

> <INCHIKEY>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1353131

> <CAS_REGISTRY_NUMBER>
55097-80-8

> <CHEMIDPLUS>
58917-67-2

> <KEGG_COMPOUND_ACCESSION>
C14853

$$$$