Ketcher 01121609332D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   13.6128   -7.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7527   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4813   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6086   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8925   -7.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4855   -5.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4332   -7.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6212   -5.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8925   -5.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0765   -7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4884   -6.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4646   -7.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3378  -10.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  6     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  5  9  1  0     0  0
  5 10  1  0     0  0
  6 11  2  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  8 14  2  0     0  0
 10 15  2  0     0  0
 11 16  1  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
  7  9  1  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 17 18  1  0     0  0
  3 19  1  1     0  0
  7 20  1  6     0  0
 22 21  1  0     0  0
  4 21  2  0     0  0
 23 22  2  0     0  0
 24  4  1  0     0  0
 25 23  1  0     0  0
 25 24  2  0     0  0
 23 26  1  0     0  0
 25 27  1  0     0  0
 27 28  1  0     0  0
 22 29  1  0     0  0
 29 30  1  0     0  0
M  END
> <ID>
CHEBI:1729

> <NAME>
4'-demethyldeoxypodophyllotoxin

> <DEFINITION>
A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group.

> <STAR>
3

> <SYNONYM>
A 80198; 4'-desmethyldesoxypodophyllotoxin; (-)-4'-desmethyl-deoxypodophyllotoxin; (-)-4'-demethyldeoxypodophyllotoxin

> <IUPAC_NAME>
(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

> <FORMULA>
C21H20O7

> <MASS>
384.380

> <MONOISOTOPIC_MASS>
384.12090

> <CHARGE>
0

> <SMILES>
[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(C(=C5)OC)O)OC

> <INCHI>
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1

> <INCHIKEY>
RFDMNXDDRXVJTM-RQUSPXKASA-N

> <CAS_REGISTRY_NUMBER>
3590-93-0

> <REAXYS_REGISTRY_NUMBER>
1356937

> <CHEMIDPLUS>
3590-93-0

> <KEGG_COMPOUND_ACCESSION>
C10552

> <KNAPSACK_ACCESSION>
C00002594

> <METACYC_ACCESSION>
CPD-18756

> <CHINESE_ABSTRACTS_CITATION>
296709; 344537

> <PUBMED_CITATION>
10680579; 11800394; 12873481; 17256902; 17340533; 21676247; 853371; 8709118

$$$$