Marvin  03120621152D          

 26 30  0  0  1  0            999 V2000
    0.1306    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5839   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -1.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -0.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1146    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
  6 23  1  1  0  0  0
 12 24  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:18227

> <NAME>
sterigmatocystin

> <DEFINITION>
An organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9262; CHEBI:15109; CHEBI:26758

> <SYNONYM>
sterigmatocystin; Sterigmatocystin; 8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one

> <IUPAC_NAME>
(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one

> <FORMULA>
C18H12O6

> <MASS>
324.28428

> <MONOISOTOPIC_MASS>
324.06339

> <CHARGE>
0

> <SMILES>
[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O

> <INCHI>
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1

> <INCHIKEY>
UTSVPXMQSFGQTM-DCXZOGHSSA-N

> <CAS_REGISTRY_NUMBER>
10048-13-2

> <REAXYS_REGISTRY_NUMBER>
1299458

> <CHEMIDPLUS>
10048-13-2

> <KEGG_COMPOUND_ACCESSION>
C00961

> <KNAPSACK_ACCESSION>
C00000563

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK10000001

> <NIST_CHEMISTRY_WEBBOOK>
10048-13-2

> <WIKIPEDIA_ACCESSION>
Sterigmatocystin

> <PUBMED_CITATION>
11727790; 12739707; 15283159; 15968996; 17540384; 19998385; 20929267; 21119680; 21431817; 21530923; 21688557

$$$$