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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:24 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035160

Secondary Accession Numbers

HMDB35160

Metabolite Identification

Common Name

beta-Boswellic acid acetate

Description

beta-Boswellic acid acetate, also known as b-boswellate acetate or β-boswellic acid acetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on beta-Boswellic acid acetate.

Structure

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


  Mrv0541 05061308162D          

 36 40  0  0  0  0            999 V2000
    3.3403    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700   -2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END

HMDB0035160
     RDKit          3D
beta-Boswellic acid acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.6737   -1.3132   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -0.6458   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    0.4209   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -1.1366   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.5030   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -1.4008   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -1.1524   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -0.9009   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.2480    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2196    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.9010    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.1565    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7718   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.8991   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.5864   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.4674    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -1.3875    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.3323    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3518   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.1638    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.3683    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -0.1543    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.3582    2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.6099   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    1.2916   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4717   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -0.4493   -2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.4071   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.9565   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.8653   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.0435    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8220    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3502    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    1.6472    1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    2.3561   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -1.9828   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -0.5859   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -1.9451    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.4107   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -2.4898   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.2756   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.3590   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -2.0871   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.3664    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.4558    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -3.0174   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.9351   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.8387    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.2828    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    2.2840    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.7942    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.5808   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.6227   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.7089   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.9914   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.5512    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.1676    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.2519    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4161   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.7153    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.2782    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.3161    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -1.3361    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770   -1.2337    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -0.3997    2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    1.2687    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.7134    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -0.0477   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.4019    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.2927   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.5308   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0548   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.7894   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -1.3207   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.5007   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.4854   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.0894   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.4798   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.2500    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6587    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    2.9008    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -1.6261    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -1.2065    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.2465    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    2.8767   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 32  5  1  0
 15  8  1  0
 30 18  1  0
 30 13  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
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 24 69  1  0
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 25 72  1  0
 27 73  1  0
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 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
M  END


  Mrv0541 05061308162D          

 36 40  0  0  0  0            999 V2000
    3.3403    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6272   -2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9700   -2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 22  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  2  0  0  0  0
 35 27  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035160

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

> <INCHI_KEY>
YJBVHJIKNLBFDX-UHFFFAOYSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.737

> <EXACT_MASS>
498.370910088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72609723898214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
7.022930819999999

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467296716902504

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0049333117820245

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.84949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035160
     RDKit          3D
beta-Boswellic acid acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.6737   -1.3132   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -0.6458   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    0.4209   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -1.1366   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.5030   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -1.4008   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -1.1524   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -0.9009   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.2480    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2196    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.9010    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.1565    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7718   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.8991   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.5864   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.4674    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -1.3875    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.3323    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3518   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.1638    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.3683    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -0.1543    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.3582    2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.6099   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    1.2916   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4717   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -0.4493   -2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.4071   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.9565   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.8653   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.0435    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8220    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3502    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    1.6472    1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    2.3561   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -1.9828   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -0.5859   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -1.9451    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.4107   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -2.4898   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.2756   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.3590   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -2.0871   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.3664    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.4558    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -3.0174   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.9351   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.8387    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.2828    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    2.2840    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.7942    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.5808   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.6227   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.7089   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.9914   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.5512    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.1676    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.2519    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4161   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.7153    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.2782    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.3161    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -1.3361    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770   -1.2337    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -0.3997    2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    1.2687    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.7134    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -0.0477   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.4019    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.2927   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.5308   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0548   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.7894   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -1.3207   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.5007   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.4854   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.0894   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.4798   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.2500    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6587    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    2.9008    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -1.6261    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -1.2065    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.2465    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    2.8767   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 32  5  1  0
 15  8  1  0
 30 18  1  0
 30 13  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.235   5.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.903   3.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.238  -1.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.902  -0.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.904  -0.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.903  -2.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.235  -0.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.248  -5.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.236   1.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.570   0.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.902   2.915   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.570  -4.015   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.571  -1.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.902   1.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.237  -0.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.236  -3.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.235  -0.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.569  -1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.235   3.685   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.569   2.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.238  -3.245   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.903   0.605   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.570  -0.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.904  -3.245   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.571  -3.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.569   1.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.227  -5.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.235   0.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.904  -1.705   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.903  -0.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.236  -1.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.237  -4.015   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.572  -4.015   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.744  -4.927   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.701  -6.642   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.905  -4.015   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11   14   19                                                       
CONECT   12   16   24                                                       
CONECT   13   15   25                                                       
CONECT   14   11   28                                                       
CONECT   15   13   29                                                       
CONECT   16   12   31                                                       
CONECT   17   18   28                                                       
CONECT   18   17   30                                                       
CONECT   19    1   11   20                                                  
CONECT   20    2   19   26                                                  
CONECT   21    3   33   36                                                  
CONECT   22    9   26   30                                                  
CONECT   23   10   29   31                                                  
CONECT   24   12   29   32                                                  
CONECT   25   13   32   36                                                  
CONECT   26   20   22   28                                                  
CONECT   27   32   34   35                                                  
CONECT   28    4   14   17   26                                             
CONECT   29    5   15   23   24                                             
CONECT   30    6   18   22   31                                             
CONECT   31    7   16   23   30                                             
CONECT   32    8   24   25   27                                             
CONECT   33   21                                                            
CONECT   34   27                                                            
CONECT   35   27                                                            
CONECT   36   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0035160
HETATM    1  C1  UNL     1       8.674  -1.313  -0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.363  -0.646  -0.994  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.388   0.421  -1.678  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.164  -1.137  -0.542  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.909  -0.503  -0.800  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.135  -1.401  -1.680  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.671  -1.152  -1.816  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.041  -0.901  -0.433  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.322  -2.248   0.237  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.810   0.220   0.164  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.116   0.901   1.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.666   1.156   1.137  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.116   0.772  -0.257  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.612   1.899  -1.142  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.602  -0.586  -0.492  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.036  -1.467   0.605  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.542  -1.387   0.479  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.160  -0.332   0.067  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.640  -0.352  -0.029  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.357  -0.164   1.281  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.089  -1.368   2.211  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.857  -0.154   1.111  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.438   0.358   2.426  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.406   0.610  -0.002  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.389   1.292  -0.831  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.176   0.472  -1.169  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.654  -0.449  -2.322  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.205   1.407  -1.820  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.786   0.957  -1.779  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.360   0.865  -0.329  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.870   1.990   0.534  1.00  0.00           C  
HETATM   32  C30 UNL     1       4.260  -0.044   0.476  1.00  0.00           C  
HETATM   33  C31 UNL     1       4.579  -0.822   1.683  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.820   1.350   0.726  1.00  0.00           C  
HETATM   35  O3  UNL     1       5.464   1.647   1.746  1.00  0.00           O  
HETATM   36  O4  UNL     1       4.615   2.356  -0.219  1.00  0.00           O  
HETATM   37  H1  UNL     1       8.874  -1.983  -1.599  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.510  -0.586  -0.711  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.630  -1.945   0.189  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.171   0.411  -1.413  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.386  -2.490  -1.495  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.547  -1.276  -2.732  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.464  -0.359  -2.519  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.200  -2.087  -2.193  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.947  -2.366   1.234  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.406  -2.456   0.270  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.929  -3.017  -0.473  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.961   0.935  -0.709  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.726   1.839   1.491  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.354   0.283   2.214  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.550   2.284   1.208  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.012   0.794   1.948  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.355   2.581  -0.617  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.887   1.623  -2.148  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.182   2.709  -1.273  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.197  -0.991  -1.444  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.169  -2.551   0.357  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.188  -1.168   1.607  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.096  -2.252   0.751  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.986  -1.416  -0.295  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.975   0.715   1.793  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.097  -1.278   2.697  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.286  -2.316   1.712  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.817  -1.336   3.076  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.177  -1.234   1.039  1.00  0.00           H  
HETATM   66  H30 UNL     1      -7.020  -0.400   2.956  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.076   1.269   2.228  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.651   0.713   3.121  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.059  -0.048  -0.641  1.00  0.00           H  
HETATM   70  H34 UNL     1      -7.121   1.402   0.368  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.130   2.293  -0.430  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.893   1.531  -1.818  1.00  0.00           H  
HETATM   73  H37 UNL     1      -4.589   0.055  -3.281  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.681  -0.789  -2.152  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.986  -1.321  -2.322  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.432   1.501  -2.940  1.00  0.00           H  
HETATM   77  H41 UNL     1      -3.331   2.485  -1.507  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.816  -0.089  -2.239  1.00  0.00           H  
HETATM   79  H43 UNL     1      -1.119   1.480  -2.455  1.00  0.00           H  
HETATM   80  H44 UNL     1      -2.926   2.250   0.400  1.00  0.00           H  
HETATM   81  H45 UNL     1      -1.794   1.659   1.591  1.00  0.00           H  
HETATM   82  H46 UNL     1      -1.241   2.901   0.476  1.00  0.00           H  
HETATM   83  H47 UNL     1       5.327  -1.626   1.403  1.00  0.00           H  
HETATM   84  H48 UNL     1       3.743  -1.207   2.279  1.00  0.00           H  
HETATM   85  H49 UNL     1       5.182  -0.247   2.460  1.00  0.00           H  
HETATM   86  H50 UNL     1       5.400   2.877  -0.616  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   32   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   15
CONECT    9   45   46   47
CONECT   10   11   32   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   30
CONECT   14   53   54   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   30
CONECT   19   20   26   60
CONECT   20   21   22   61
CONECT   21   62   63   64
CONECT   22   23   24   65
CONECT   23   66   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   28
CONECT   27   73   74   75
CONECT   28   29   76   77
CONECT   29   30   78   79
CONECT   30   31
CONECT   31   80   81   82
CONECT   32   33   34
CONECT   33   83   84   85
CONECT   34   35   35   36
CONECT   36   86
END

HMDB0035160
     RDKit          3D
beta-Boswellic acid acetate
 86 90  0  0  0  0  0  0  0  0999 V2000
    8.6737   -1.3132   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -0.6458   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    0.4209   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -1.1366   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.5030   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -1.4008   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -1.1524   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -0.9009   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.2480    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2196    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.9010    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.1565    1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7718   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.8991   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -0.5864   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.4674    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -1.3875    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.3323    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.3518   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.1638    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.3683    2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8572   -0.1543    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.3582    2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.6099   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892    1.2916   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4717   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -0.4493   -2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.4071   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.9565   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.8653   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.9905    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.0435    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8220    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3502    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    1.6472    1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    2.3561   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8738   -1.9828   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -0.5859   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -1.9451    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.4107   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -2.4898   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.2756   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.3590   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -2.0871   -2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.3664    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.4558    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -3.0174   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.9351   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.8387    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    0.2828    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    2.2840    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.7942    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.5808   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.6227   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.7089   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.9914   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.5512    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -1.1676    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.2519    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4161   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.7153    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.2782    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -2.3161    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -1.3361    3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1770   -1.2337    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -0.3997    2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    1.2687    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511    0.7134    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594   -0.0477   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209    1.4019    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.2927   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929    1.5308   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0548   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -0.7894   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -1.3207   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    1.5007   -2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.4854   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.0894   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    1.4798   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    2.2500    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.6587    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    2.9008    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -1.6261    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -1.2065    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -0.2465    2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    2.8767   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 10 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
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  9 45  1  0
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  9 47  1  0
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 33 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Boswellate acetate	Generator
b-Boswellic acid acetic acid	Generator
beta-Boswellate acetate	Generator
beta-Boswellic acid acetic acid	Generator
Β-boswellate acetate	Generator
Β-boswellic acid acetic acid	Generator
3-(Acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate	Generator
3-O-Acetyl-beta-boswellic acid	MeSH
Acetyl-beta-boswellic acid	MeSH

Chemical Formula

C₃₂H₅₀O₄

Average Molecular Weight

498.737

Monoisotopic Molecular Weight

498.370910088

IUPAC Name

3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Traditional Name

3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

CAS Registry Number

5968-70-7

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C

InChI Identifier

InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)

InChI Key

YJBVHJIKNLBFDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
15-hydroxysteroid
Steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035160)
Cell membrane (HMDB: HMDB0035160)

Cellular substructure

Extracellular (HMDB: HMDB0035160)
Membrane (HMDB: HMDB0035160)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035160)

Source

Endogenous

Endogenous (HMDB: HMDB0035160)

Plant

Plant (HMDB: HMDB0035160)

Animal

Animal (HMDB: HMDB0035160)

Exogenous

Food

Food (HMDB: HMDB0035160)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035160)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035160)

Cellular process

Cell signaling (HMDB: HMDB0035160)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035160)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035160)

Nutrient

Nutrient (HMDB: HMDB0035160)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035160)

Emulsifier (HMDB: HMDB0035160)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	273 - 275 °C	Not Available
Boiling Point	566.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.3e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	10.270 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	7.17	ALOGPS
logP	7.02	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	59.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.689	31661259
DarkChem	[M-H]-	203.759	31661259
DeepCCS	[M-2H]-	252.368	30932474
DeepCCS	[M+Na]+	227.858	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	223.0	32859911
AllCCS	[M+NH4]+	225.8	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Boswellic acid acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C	3732.9	Standard polar	33892256
beta-Boswellic acid acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C	3561.1	Standard non polar	33892256
beta-Boswellic acid acetate	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C	3870.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Boswellic acid acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O[Si](C)(C)C	3759.8	Semi standard non polar	33892256
beta-Boswellic acid acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O[Si](C)(C)C(C)(C)C	4002.3	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 - beta-Boswellic acid acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1004900000-8864126b14cb7aee6db6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Boswellic acid acetate GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-2004190000-7154edab946b77a4a4d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Boswellic acid acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - beta-Boswellic acid acetate 10V, Negative-QTOF	splash10-0f6t-0000900000-14bc7049dc5a6ac0c8cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Negative-QTOF	splash10-0pb9-1001900000-25f2f1e4d7c6984cac21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Negative-QTOF	splash10-0a4i-3000900000-1726cf5d26c23229b487	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Negative-QTOF	splash10-0a4i-9000200000-1e5037b3ee0554489e60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Negative-QTOF	splash10-0a4i-9000300000-0e8a644fe2336b4cd307	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Negative-QTOF	splash10-0a4m-9000400000-ea45b149b66b68d161f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Positive-QTOF	splash10-052b-0000900000-3c94b341c8d3bcc0563e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Positive-QTOF	splash10-0k9l-0003900000-d4ab5d11310a0ef6b91a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Positive-QTOF	splash10-0k96-2236900000-d435dc7bf2b7889a42d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 10V, Positive-QTOF	splash10-0002-0001900000-43d1e5974549bcfed3bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 20V, Positive-QTOF	splash10-0002-0396700000-314a5761ecdfb1c2926c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Boswellic acid acetate 40V, Positive-QTOF	splash10-00b9-0290000000-bb474d21b5ee9cf15419	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB013797

KNApSAcK ID

C00049970

Chemspider ID

3006422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3778105

PDB ID

Not Available

ChEBI ID

175830

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1691601

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 beta-Boswellic acid acetate (HMDB0035160)

MOL for HMDB0035160 (beta-Boswellic acid acetate)

3D MOL for HMDB0035160 (beta-Boswellic acid acetate)

3D SDF for HMDB0035160 (beta-Boswellic acid acetate)

3D-SDF for HMDB0035160 (beta-Boswellic acid acetate)

PDB for HMDB0035160 (beta-Boswellic acid acetate)

3D PDB for HMDB0035160 (beta-Boswellic acid acetate)

SMILES for HMDB0035160 (beta-Boswellic acid acetate)

INCHI for HMDB0035160 (beta-Boswellic acid acetate)

Structure for HMDB0035160 (beta-Boswellic acid acetate)

3D Structure for HMDB0035160 (beta-Boswellic acid acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra