Ketcher 01111615082D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
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   19.2706  -17.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0343  -16.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6778  -16.3886    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  6     0  0
  1  4  1  0     0  0
  2  5  1  1     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  2  0     0  0
  5 10  1  0     0  0
  7 11  2  0     0  0
  7 12  1  0     0  0
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 10 14  1  0     0  0
 11 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15 19  2  0     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17 22  2  0     0  0
 17 23  1  0     0  0
 19 24  1  0     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22 27  1  0     0  0
 23 28  1  0     0  0
  6  8  1  0     0  0
 16 19  1  0     0  0
 18 22  1  0     0  0
 27 28  1  0     0  0
 24 29  1  0     0  0
M  END
> <ID>
CHEBI:4553

> <NAME>
dihydroanhydropodorhizol

> <DEFINITION>
A member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively.

> <STAR>
3

> <SYNONYM>
Yatein; (-)-Deoxypodorhizone; (-)-yatein

> <IUPAC_NAME>
(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

> <FORMULA>
C22H24O7

> <MASS>
400.423

> <MONOISOTOPIC_MASS>
400.15220

> <CHARGE>
0

> <SMILES>
[C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC

> <INCHI>
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

> <INCHIKEY>
GMLDZDDTZKXJLU-JKSUJKDBSA-N

> <CAS_REGISTRY_NUMBER>
40456-50-6

> <REAXYS_REGISTRY_NUMBER>
4300660

> <CHEMIDPLUS>
40456-50-6

> <KEGG_COMPOUND_ACCESSION>
C10557

> <KNAPSACK_ACCESSION>
C00002598

> <METACYC_ACCESSION>
CPD-17595

> <NIST_CHEMISTRY_WEBBOOK>
40456-50-6

> <PUBMED_CITATION>
12956064; 16540181; 25420758; 26091020

$$$$