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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:55 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030608

Secondary Accession Numbers

HMDB30608

Metabolite Identification

Common Name

Xanthochymol

Description

Xanthochymol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on Xanthochymol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241216342D          

 44 46  0  0  0  0            999 V2000
   -0.5754    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 34  2  0  0  0  0
  2  3  2  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

HMDB0030608
     RDKit          3D
Xanthochymol
 94 96  0  0  0  0  0  0  0  0999 V2000
    5.9060   -0.6007   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -1.6083   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -2.5653   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9207   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.8755   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.0068    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.0750    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.8372    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    0.2460   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.9864   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.1940   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3385   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.2832   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -3.1576   -3.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -4.4781   -2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.0150    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -2.5044    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -0.6302    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.1907    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.8189    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -1.1231    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.2755    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.3702    4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -2.5301    4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1826    1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.4890    2.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.2255    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    3.2669    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.2414    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    4.2789   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    4.3068   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    5.4050   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    6.4918   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    7.5703   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    6.4634   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    7.5523   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    5.3845   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    2.1889    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    3.3394    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.0479    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.3473    2.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    0.6699    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    0.3016    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.9278   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.1794   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.4994   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -3.1093   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -3.2665   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -1.9684   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -2.7319   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.5165   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.4760   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.3220   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.7457    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.7396   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.8071    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.0506   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.1355   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.8514   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.2870   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.2771   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -2.4682   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -3.1135   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2611   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -4.0272   -4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -5.3795   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5751   -3.1589    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.7469    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -2.7159    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.2362   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3813    0.2260    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -1.5940    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3487   -0.4213    3.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -2.9921    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -4.0496    5.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -4.0580    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.3845    5.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.7890    4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.5609    4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    3.4533   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    5.4089   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    7.5135   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    8.3305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.4081    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    3.4699   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    0.8254    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5388    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    1.9058   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.7960   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    2.0427   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  2  0
 38 39  1  0
 19 40  1  0
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  6 42  1  0
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 38  8  1  0
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 31 84  1  0
 32 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 39 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
M  END

  Mrv0541 02241216342D          

 44 46  0  0  0  0            999 V2000
   -0.5754    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -2.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 34  2  0  0  0  0
  2  3  2  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030608

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3

> <INCHI_KEY>
ZLMZRAYSIVLUPA-UHFFFAOYSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.8

> <EXACT_MASS>
602.360739332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.14664734886438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
9.198637100666666

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019856344506806

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3125662013460957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947932613792

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
179.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030608
     RDKit          3D
Xanthochymol
 94 96  0  0  0  0  0  0  0  0999 V2000
    5.9060   -0.6007   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -1.6083   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -2.5653   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9207   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.8755   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.0068    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.0750    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.8372    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    0.2460   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.9864   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.1940   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3385   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.2832   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2913   -4.4781   -2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0958   -0.1907    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.8189    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -1.1231    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.2755    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.3702    4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -2.5301    4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1826    1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.4890    2.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.2255    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    3.2669    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.2414    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    4.2789   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    4.3068   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    5.4050   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    6.4918   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6004    7.5523   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    5.3845   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6253    1.9278   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.1794   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7007   -2.7319   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0158   -1.4760   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.3220   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.7457    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.7396   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.8071    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.0506   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.1355   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.8514   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.2870   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.2771   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -2.4682   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -3.1135   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2611   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -4.0272   -4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -5.3795   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -4.4251   -3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -4.5688   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.1589    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.7469    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -2.7159    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.2362   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -1.4354    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1604   -2.3845    5.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.7890    4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.5609    4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    3.4533   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    5.4089   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    7.5135   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    8.3305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.4081    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    3.4699   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    0.8254    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5388    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    1.9058   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.7960   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    2.0427   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
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 10 16  1  0
 16 17  1  0
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 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
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 35 37  2  0
 27 38  2  0
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 40  8  1  0
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 44 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.074   1.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.074  -0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.258  -1.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.587  -0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.587   1.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.258   1.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.258   3.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.074   4.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.074   5.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.411   6.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.258   6.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.414   3.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.743   1.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.743   2.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.326   4.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.502   4.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.078   3.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.078   4.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.412   5.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.412   7.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.747   4.928   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.922   1.999   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.922  -1.078   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.922  -2.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.256  -3.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.587  -3.388   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.499  -2.300   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.587  -4.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.256  -4.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.591  -5.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.591  -7.237   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.926  -4.928   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.140  -2.566   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.411   1.999   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.411  -1.078   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.743  -0.308   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.411  -2.618   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.743   1.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.078   1.999   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.412   1.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.412  -0.308   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.078  -1.078   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.078   3.539   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.747   1.999   0.000  0.00  0.00           O+0
CONECT    1    2    6   34                                                  
CONECT    2    1    3   35                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   13   23                                             
CONECT    5    4    6   22                                                  
CONECT    6    1    5    7   12                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   14   15   16                                             
CONECT   13    4   14                                                       
CONECT   14   12   13   17                                                  
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    5                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   29                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    3                                                            
CONECT   34    1                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35   38   42                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   36   41                                                       
CONECT   43   39                                                            
CONECT   44   40                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0030608
HETATM    1  C1  UNL     1       5.906  -0.601  -2.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.410  -1.608  -1.603  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.481  -2.565  -1.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.042  -1.921  -1.282  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.986  -0.875  -1.169  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.094   0.007   0.000  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.097   1.075   0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.669   0.837   0.403  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.061   0.246  -0.720  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.869  -0.986  -0.487  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.689  -1.194  -1.730  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.564  -2.339  -1.785  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.409  -3.283  -2.701  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.310  -3.158  -3.687  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.291  -4.478  -2.790  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.694  -1.015   0.768  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.691  -2.504   1.167  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.131  -0.630   0.600  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.096  -0.191   1.877  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.172  -0.819   3.267  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.504  -1.123   3.763  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.806  -2.275   4.325  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.856  -3.370   4.519  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.214  -2.530   4.815  1.00  0.00           C  
HETATM   25  C25 UNL     1      -1.688   1.183   1.995  1.00  0.00           C  
HETATM   26  O1  UNL     1      -2.529   1.489   2.865  1.00  0.00           O  
HETATM   27  C26 UNL     1      -1.259   2.226   1.041  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.165   3.267   0.609  1.00  0.00           C  
HETATM   29  O2  UNL     1      -3.303   3.241   1.247  1.00  0.00           O  
HETATM   30  C28 UNL     1      -1.986   4.279  -0.385  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.027   4.307  -1.339  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.910   5.405  -2.204  1.00  0.00           C  
HETATM   33  C31 UNL     1      -1.745   6.492  -2.135  1.00  0.00           C  
HETATM   34  O3  UNL     1      -1.605   7.570  -3.008  1.00  0.00           O  
HETATM   35  C32 UNL     1      -2.722   6.463  -1.168  1.00  0.00           C  
HETATM   36  O4  UNL     1      -3.600   7.552  -1.062  1.00  0.00           O  
HETATM   37  C33 UNL     1      -2.830   5.384  -0.324  1.00  0.00           C  
HETATM   38  C34 UNL     1       0.040   2.189   0.712  1.00  0.00           C  
HETATM   39  O5  UNL     1       0.778   3.339   0.665  1.00  0.00           O  
HETATM   40  C35 UNL     1       0.344   0.048   1.637  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.169  -0.347   2.352  1.00  0.00           O  
HETATM   42  C36 UNL     1       4.431   0.670   0.088  1.00  0.00           C  
HETATM   43  C37 UNL     1       5.403   0.302   0.884  1.00  0.00           C  
HETATM   44  C38 UNL     1       4.625   1.928  -0.724  1.00  0.00           C  
HETATM   45  H1  UNL     1       5.307   0.179  -2.751  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.970  -0.499  -2.416  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.097  -3.109  -0.187  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.768  -3.267  -1.854  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.351  -1.968  -0.720  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.701  -2.732  -2.013  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.060  -2.517  -0.301  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.016  -1.476  -1.112  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.987  -0.322  -2.153  1.00  0.00           H  
HETATM   54  H10 UNL     1       3.048  -0.746   0.893  1.00  0.00           H  
HETATM   55  H11 UNL     1       2.183   1.740  -0.712  1.00  0.00           H  
HETATM   56  H12 UNL     1       2.490   1.807   1.011  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.811   1.051  -1.083  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.579   0.135  -1.606  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.160  -1.851  -0.455  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.278  -0.287  -2.006  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.970  -1.277  -2.619  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.384  -2.468  -1.089  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.336  -3.114  -3.183  1.00  0.00           H  
HETATM   64  H20 UNL     1      -1.414  -2.261  -4.329  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.286  -4.027  -4.390  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.654  -5.380  -2.896  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.885  -4.425  -3.748  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.991  -4.569  -1.957  1.00  0.00           H  
HETATM   69  H25 UNL     1      -1.575  -3.159   0.259  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.683  -2.747   1.560  1.00  0.00           H  
HETATM   71  H27 UNL     1      -0.934  -2.716   1.911  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.408  -0.236  -0.395  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.822  -1.435   0.963  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.381   0.226   1.295  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.399  -1.594   3.392  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.787  -0.001   3.988  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.349  -0.421   3.704  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.848  -2.992   4.701  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.186  -4.050   5.353  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.801  -4.058   3.634  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.160  -2.385   5.921  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.918  -1.789   4.354  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.479  -3.561   4.579  1.00  0.00           H  
HETATM   84  H40 UNL     1      -0.365   3.453  -1.489  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.140   5.409  -2.954  1.00  0.00           H  
HETATM   86  H42 UNL     1      -0.863   7.513  -3.690  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.514   8.331  -1.679  1.00  0.00           H  
HETATM   88  H44 UNL     1      -3.615   5.408   0.423  1.00  0.00           H  
HETATM   89  H45 UNL     1       1.495   3.470  -0.000  1.00  0.00           H  
HETATM   90  H46 UNL     1       6.335   0.825   0.893  1.00  0.00           H  
HETATM   91  H47 UNL     1       5.267  -0.539   1.539  1.00  0.00           H  
HETATM   92  H48 UNL     1       4.028   1.906  -1.655  1.00  0.00           H  
HETATM   93  H49 UNL     1       4.267   2.796  -0.124  1.00  0.00           H  
HETATM   94  H50 UNL     1       5.698   2.043  -0.988  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3    4
CONECT    3   47   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   42   54
CONECT    7    8   55   56
CONECT    8    9   38   40
CONECT    9   10   57   58
CONECT   10   11   16   59
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   15
CONECT   14   63   64   65
CONECT   15   66   67   68
CONECT   16   17   18   19
CONECT   17   69   70   71
CONECT   18   72   73   74
CONECT   19   20   25   40
CONECT   20   21   75   76
CONECT   21   22   22   77
CONECT   22   23   24
CONECT   23   78   79   80
CONECT   24   81   82   83
CONECT   25   26   26   27
CONECT   27   28   38   38
CONECT   28   29   29   30
CONECT   30   31   31   37
CONECT   31   32   84
CONECT   32   33   33   85
CONECT   33   34   35
CONECT   34   86
CONECT   35   36   37   37
CONECT   36   87
CONECT   37   88
CONECT   38   39
CONECT   39   89
CONECT   40   41   41
CONECT   42   43   43   44
CONECT   43   90   91
CONECT   44   92   93   94
END

HMDB0030608
     RDKit          3D
Xanthochymol
 94 96  0  0  0  0  0  0  0  0999 V2000
    5.9060   -0.6007   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -1.6083   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -2.5653   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.9207   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.8755   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.0068    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.0750    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    0.8372    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    0.2460   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.9864   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -1.1940   -1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3385   -1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -3.2832   -2.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -3.1576   -3.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -4.4781   -2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.0150    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -2.5044    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -0.6302    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.1907    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.8189    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -1.1231    3.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -2.2755    4.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.3702    4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -2.5301    4.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.1826    1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.4890    2.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.2255    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    3.2669    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.2414    1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    4.2789   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    4.3068   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    5.4050   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    6.4918   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    7.5703   -3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    6.4634   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    7.5523   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    5.3845   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    2.1889    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    3.3394    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.0479    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.3473    2.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    0.6699    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031    0.3016    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.9278   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.1794   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.4994   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969   -3.1093   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682   -3.2665   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -1.9684   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -2.7319   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.5165   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -1.4760   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -0.3220   -2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.7457    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.7396   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.8071    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.0506   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791    0.1355   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.8514   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.2870   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.2771   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -2.4682   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -3.1135   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2611   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -4.0272   -4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -5.3795   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -4.4251   -3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -4.5688   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -3.1589    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.7469    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -2.7159    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.2362   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -1.4354    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.2260    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -1.5940    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -0.0011    3.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.4213    3.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -2.9921    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -4.0496    5.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -4.0580    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.3845    5.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -1.7890    4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.5609    4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    3.4533   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    5.4089   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    7.5135   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    8.3305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    5.4081    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    3.4699   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    0.8254    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5388    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    1.9058   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.7960   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    2.0427   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  2  3
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 10 16  1  0
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 27 38  2  0
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  6 42  1  0
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 37 30  1  0
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  3 47  1  0
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  4 50  1  0
  4 51  1  0
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 44 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Molecular Weight

602.8

Monoisotopic Molecular Weight

602.360739332

IUPAC Name

3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

52617-32-0

SMILES

CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3

InChI Key

ZLMZRAYSIVLUPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzoyl
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Enol
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030608)

Source

Endogenous

Endogenous (HMDB: HMDB0030608)

Plant

Plant (HMDB: HMDB0030608)

Animal

Animal (HMDB: HMDB0030608)

Exogenous

Food

Food (HMDB: HMDB0030608)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030608)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030608)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030608)

Lipid metabolism pathway (HMDB: HMDB0030608)

Cellular process

Cell signaling (HMDB: HMDB0030608)

Biochemical process

Lipid transport (HMDB: HMDB0030608)

Role

Biological role

Energy source (HMDB: HMDB0030608)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 °C	Not Available
Boiling Point	712.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	Not Available	Not Available
LogP	10.863 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.75	ALOGPS
logP	9.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.51 m³·mol⁻¹	ChemAxon
Polarizability	68.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.114	30932474
DeepCCS	[M-H]-	248.289	30932474
DeepCCS	[M-2H]-	281.531	30932474
DeepCCS	[M+Na]+	255.72	30932474
AllCCS	[M+H]+	242.4	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	243.5	32859911
AllCCS	[M+Na]+	243.8	32859911
AllCCS	[M-H]-	253.7	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	259.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthochymol	CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C	5619.0	Standard polar	33892256
Xanthochymol	CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C	3827.8	Standard non polar	33892256
Xanthochymol	CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C	3978.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthochymol,1TMS,isomer #1	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O[Si](C)(C)C)C2=O)C(=C)C	4063.7	Semi standard non polar	33892256
Xanthochymol,1TMS,isomer #2	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C1O)C2=O)C(=C)C	4263.3	Semi standard non polar	33892256
Xanthochymol,1TMS,isomer #3	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C1O)C2=O)C(=C)C	4252.2	Semi standard non polar	33892256
Xanthochymol,2TMS,isomer #1	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C1O[Si](C)(C)C)C2=O)C(=C)C	4121.0	Semi standard non polar	33892256
Xanthochymol,2TMS,isomer #2	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C1O[Si](C)(C)C)C2=O)C(=C)C	4124.9	Semi standard non polar	33892256
Xanthochymol,2TMS,isomer #3	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C1O)C2=O)C(=C)C	4254.7	Semi standard non polar	33892256
Xanthochymol,3TMS,isomer #1	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C1O[Si](C)(C)C)C2=O)C(=C)C	4142.6	Semi standard non polar	33892256
Xanthochymol,1TBDMS,isomer #1	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O)C(=C)C	4326.7	Semi standard non polar	33892256
Xanthochymol,1TBDMS,isomer #2	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O)C2=O)C(=C)C	4505.6	Semi standard non polar	33892256
Xanthochymol,1TBDMS,isomer #3	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C1O)C2=O)C(=C)C	4501.2	Semi standard non polar	33892256
Xanthochymol,2TBDMS,isomer #1	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O)C(=C)C	4580.2	Semi standard non polar	33892256
Xanthochymol,2TBDMS,isomer #2	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O[Si](C)(C)C(C)(C)C)C2=O)C(=C)C	4578.4	Semi standard non polar	33892256
Xanthochymol,2TBDMS,isomer #3	C=C(C)CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=C1O)C2=O)C(=C)C	4683.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-2200290000-9503670fddd0ad77c056	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4300009000-922dd142378a040787e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthochymol GC-MS ("Xanthochymol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 10V, Positive-QTOF	splash10-0w2i-0100193000-bf65d236c37a19264efc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 20V, Positive-QTOF	splash10-000i-0300390000-f7f4b072924ea810391d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 40V, Positive-QTOF	splash10-000i-4400980000-348dbb9c7a0f8df7b309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 10V, Negative-QTOF	splash10-0udi-0000229000-e006312c83a003e7fb22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 20V, Negative-QTOF	splash10-014r-0602932000-37bc3bc8feda2e91981b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 40V, Negative-QTOF	splash10-052r-1937870000-9f4199ba7ca303d3c51c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 10V, Positive-QTOF	splash10-0uxr-1001955000-099c700054e75a8011f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 20V, Positive-QTOF	splash10-000t-9200100000-ed10ae5ba2350e145b77	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 40V, Positive-QTOF	splash10-0007-9100000000-721443d6d11bac831599	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 10V, Negative-QTOF	splash10-0udi-0000009000-15c9a51e4345ebcb2695	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 20V, Negative-QTOF	splash10-0udi-0100139000-51f38f986bfdbec84231	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthochymol 40V, Negative-QTOF	splash10-00u2-3409740000-c2ade33a735ee1ae90f5	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1050851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Xanthochymol (HMDB0030608)

MOL for HMDB0030608 (Xanthochymol)

3D MOL for HMDB0030608 (Xanthochymol)

3D SDF for HMDB0030608 (Xanthochymol)

3D-SDF for HMDB0030608 (Xanthochymol)

PDB for HMDB0030608 (Xanthochymol)

3D PDB for HMDB0030608 (Xanthochymol)

SMILES for HMDB0030608 (Xanthochymol)

INCHI for HMDB0030608 (Xanthochymol)

Structure for HMDB0030608 (Xanthochymol)

3D Structure for HMDB0030608 (Xanthochymol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra