22 24  0  0  1  0  0  0  0  0999 V2000
   14.6300  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8200  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0800  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0800  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8200  -14.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2700  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5300  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1100  -15.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3500  -15.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2300  -14.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1424  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3549  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5860  -17.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7985  -16.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7987  -15.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5676  -14.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3551  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7770  -15.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147  -17.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0292  -17.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  8  7  1  6     0  0
  9  8  1  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  9 12  1  0     0  0
 10 13  1  1     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 14 19  1  0     0  0
  9 20  2  0     0  0
  2 21  1  0     0  0
 16 22  1  0     0  0
M  END
> <ID>
CHEBI:81555

> <NAME>
Enterolactone

> <STAR>
2

> <SYNONYM>
Dihydro-3,4-bis((3-hydroxyphenyl)methyl)-2(3H)-Furanone; 3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one; 3,4-Bis((3-hydroxyphenyl)methyl)dihydro-2-(3H)-furanone; 2,3-Bis(3'-hydroxybenzyl)butyrolactone

> <FORMULA>
C18H18O4

> <MASS>
298.33310

> <MONOISOTOPIC_MASS>
298.12051

> <CHARGE>
0

> <SMILES>
Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1

> <INCHI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1

> <INCHIKEY>
HVDGDHBAMCBBLR-PBHICJAKSA-N

> <CAS_REGISTRY_NUMBER>
78473-71-9

> <KEGG_COMPOUND_ACCESSION>
C18165

> <KNAPSACK_ACCESSION>
C00000703

> <METACYC_ACCESSION>
2-CHLORO-TRANS-DIENELACTONE

> <PUBMED_CITATION>
11216511; 12107024; 12270221; 16168401; 17976571

$$$$