Marvin  03151311302D          

 24 26  0  0  0  0            999 V2000
    3.4941    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.9751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9895   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
  3 10  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14  5  1  0  0  0  0
 11 19  1  0  0  0  0
 18 19  1  0  0  0  0
  3  5  1  0  0  0  0
  1 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  9  4  2  0  0  0  0
  2 22  1  0  0  0  0
  4  1  1  0  0  0  0
  6 23  1  0  0  0  0
 18 24  1  1  0  0  0
M  END
> <ID>
CHEBI:66127

> <NAME>
juglanin B

> <DEFINITION>
A cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells.

> <STAR>
3

> <IUPAC_NAME>
(9S)-16-methoxytricyclo[12.3.1.1(2,6)]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol

> <FORMULA>
C20H24O4

> <MASS>
328.40220

> <MONOISOTOPIC_MASS>
328.16746

> <CHARGE>
0

> <SMILES>
COc1cc2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1O

> <INCHI>
InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m0/s1

> <INCHIKEY>
AVDQDLSGSIPLPN-HNNXBMFYSA-N

> <PUBMED_CITATION>
18496782; 19606417

$$$$