Ketcher 06082310122D 1   1.00000     0.00000     0

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   21.1455   -4.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
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  7 14  1  0     0  0
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  1 19  1  0     0  0
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  9 25  1  6     0  0
 10 26  1  6     0  0
M  END
> <ID>
CHEBI:81466

> <NAME>
5-deoxystrigol

> <DEFINITION>
An indenofuran in which the hydroxy group of the 5-deoxystrigol ABC-rings in substituted by a [(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy group.

> <STAR>
3

> <SYNONYM>
5-deoxystrigol; (+)-5-deoxystrigol

> <IUPAC_NAME>
(3E,3aR,8bS)-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one

> <FORMULA>
C19H22O5

> <MASS>
330.380

> <MONOISOTOPIC_MASS>
330.14672

> <CHARGE>
0

> <SMILES>
[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3

> <INCHI>
InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1

> <INCHIKEY>
QXTUQXRFEBHUBA-DYLOANJQSA-N

> <CAS_REGISTRY_NUMBER>
151716-18-6

> <KEGG_COMPOUND_ACCESSION>
C18037

> <KNAPSACK_ACCESSION>
C00033500

> <METACYC_ACCESSION>
CPD-14652

> <PUBMED_CITATION>
17655890; 17684758; 19358528; 23597492; 29415281; 30280444; 30363087; 32306106; 33793911; 34764442; 34970291; 37166060; 37226404; 37307421; 37420159

$$$$