Ketcher 09012311302D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
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   10.3132   -7.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9258   -7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341  -11.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  6     0  0
  1  4  1  0     0  0
  1  5  1  0     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  2  8  1  6     0  0
  9  3  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  1  1     0  0
  6 13  1  0     0  0
  6 14  1  6     0  0
  6 15  1  1     0  0
  9 16  1  1     0  0
 11 17  2  0     0  0
 13 18  1  1     0  0
 13 19  1  6     0  0
 14 20  1  0     0  0
 14 21  2  0     0  0
  7 10  1  0     0  0
  9 13  1  0     0  0
 11 16  1  0     0  0
 15 20  1  0     0  0
  4 22  1  1     0  0
  7 23  1  6     0  0
M  END
> <ID>
CHEBI:182764

> <NAME>
anisatin

> <DEFINITION>
A sesquiterpene lactone with formula C15H20O8. It is a neurotoxic natural product found in plants of the family Illiciaceae.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2733

> <SYNONYM>
Anisatin; (1R,3'S,4R,5R,6aR,7R,9R,9aS)-hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethylspiro[4H-4,9a-methanocyclopent[d]oxocin-6(2H),3'-oxetane]-2,2'-dione; (-)-anisatin

> <IUPAC_NAME>
(1R,3'S,4R,5R,6aR,7R,9R,9aS)-1,5,6a,7-tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione

> <FORMULA>
C15H20O8

> <MASS>
328.317

> <MONOISOTOPIC_MASS>
328.11582

> <CHARGE>
0

> <SMILES>
C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3

> <INCHI>
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1

> <INCHIKEY>
GEVWHIDSUOMVRI-QWNPAUMXSA-N

> <CAS_REGISTRY_NUMBER>
5230-87-5

> <KEGG_COMPOUND_ACCESSION>
C09294

> <KNAPSACK_ACCESSION>
C00003212

> <WIKIPEDIA_ACCESSION>
Anisatin

> <PUBMED_CITATION>
10413298; 10434749; 10455311; 11430054; 18670129; 19159273; 22369157; 22484123; 23802692; 23932223; 25133938; 26361344; 33426076; 37467672; 6292798; 6307484; 6974321; 7284788

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