NP-MRD: Showing NP-Card for beta-boswellic acid (NP0030649)

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Record Information

Version

2.0

Created at

2021-06-19 21:56:54 UTC

Updated at

2021-06-29 23:58:45 UTC

NP-MRD ID

NP0030649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-boswellic acid

Provided By

JEOL Database JEOL Logo

Description

Boswellic acid, also known as boswellate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Boswellic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make boswellic acid a potential biomarker for the consumption of these foods. beta-boswellic acid is found in Boswellia sacra, Boswellia serrata, Boswellia sp., Cyclocarya paliurus and Phellinus pomaceus. beta-boswellic acid was first documented in 2021 (PMID: 34427335). Based on a literature review a small amount of articles have been published on Boswellic acid (PMID: 34420297) (PMID: 34412175) (PMID: 34368899) (PMID: 34358086).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123563D          

 81 85  0  0  0  0            999 V2000
   -3.5234    1.6552    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.4505    1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6679    0.4395    1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0575   -0.1661    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2966    0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5519   -1.4307    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2352   -0.9185   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6622   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.0356   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6374   -0.8461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3489   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7007    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.7598   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.0442   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5834   -0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5176    1.5821   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9688    2.1306   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    2.6570   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    3.3357    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    3.7889    0.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7351    2.6457    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5673    2.2713    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4190   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4334    0.2664   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.6974   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0301   -3.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.7484   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.9911   -0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6423   -0.2992   -1.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949   -0.8356   -0.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1072    0.1502   -1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349    0.1938   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.4141    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4298    1.6276    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.6684    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    2.5986    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4520    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.4741    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.2121    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.3836    4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432   -0.1315    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    0.4159   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.6861    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -2.1324    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -2.0001   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.2237   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.0301   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.5932   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -2.3311    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -2.9368   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.4790   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.5353   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9588    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.5792    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.1217    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.7947   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.9056   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.4817   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4823    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.2556   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.8643   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    3.3192   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.1972   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    3.0731    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    4.2717   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    4.5608    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.0397    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.8493    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.6222   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1621    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5467   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.7561   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7363    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0811   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1515   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0881    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.7829   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.7135   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.6816   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.8128   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2160   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 33  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 23 28  1  0  0  0  0
 17 19  1  0  0  0  0
 33  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 17 28  1  0  0  0  0
 23 25  1  6  0  0  0
 17 18  1  6  0  0  0
 16 15  1  0  0  0  0
 31 32  1  6  0  0  0
 31 11  1  0  0  0  0
 33 81  1  6  0  0  0
 13 14  2  0  0  0  0
  7  8  1  6  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 13 11  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 20 19  1  0  0  0  0
 11 12  1  1  0  0  0
 21 23  1  0  0  0  0
 25 27  1  0  0  0  0
 17 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 33  1  0  0  0  0
  2  1  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  1  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 16 59  1  1  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 38  1  1  0  0  0
  2 37  1  1  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 22 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 27 72  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.5234    1.6552    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.4505    1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6679    0.4395    1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0575   -0.1661    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2966    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.4307    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -0.9185   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6622   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.0356   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6374   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3489   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7007    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.7598   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.0442   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5834   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.5821   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9688    2.1306   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    2.6570   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    3.3357    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    3.7889    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.6457    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5673    2.2713    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4190   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4334    0.2664   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.6974   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0301   -3.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.7484   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.9911   -0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6423   -0.2992   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -0.8356   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.1502   -1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349    0.1938   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.4141    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4298    1.6276    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.6684    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    2.5986    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4520    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.4741    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.2121    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.3836    4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432   -0.1315    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    0.4159   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.6861    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -2.1324    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -2.0001   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.2237   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.0301   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.5932   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -2.3311    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -2.9368   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.4790   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.5353   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9588    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.5792    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.1217    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.7947   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.9056   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.4817   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4823    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.2556   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.8643   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    3.3192   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.1972   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    3.0731    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    4.2717   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    4.5608    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.0397    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.8493    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.6222   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1621    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5467   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.7561   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7363    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0811   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1515   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0881    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.7829   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.7135   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.6816   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.8128   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2160   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 33  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 31  1  0
 23 28  1  0
 17 19  1  0
 33  2  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 17 28  1  0
 23 25  1  6
 17 18  1  6
 16 15  1  0
 31 32  1  6
 31 11  1  0
 33 81  1  6
 13 14  2  0
  7  8  1  6
 14 15  1  0
  3  4  1  0
 13 11  1  0
 21 22  1  0
 20 21  1  0
 23 24  1  0
 20 19  1  0
 11 12  1  1
 21 23  1  0
 25 27  1  0
 17 16  1  0
 25 26  2  0
 13 33  1  0
  2  1  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 19 63  1  0
 19 64  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 16 59  1  1
 14 56  1  0
 15 57  1  0
 15 58  1  0
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  1
  2 37  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 27 72  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

  Mrv1652306192123563D          

 81 85  0  0  0  0            999 V2000
   -3.5234    1.6552    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.4505    1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6679    0.4395    1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0575   -0.1661    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2966    0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5519   -1.4307    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2352   -0.9185   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6622   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.0356   -0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6374   -0.8461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3489   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7007    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.7598   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.0442   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5834   -0.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5176    1.5821   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9688    2.1306   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    2.6570   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    3.3357    0.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    3.7889    0.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7351    2.6457    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5673    2.2713    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4190   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4334    0.2664   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.6974   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0301   -3.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.7484   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.9911   -0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6423   -0.2992   -1.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949   -0.8356   -0.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1072    0.1502   -1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349    0.1938   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.4141    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4298    1.6276    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.6684    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    2.5986    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4520    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.4741    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.2121    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.3836    4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432   -0.1315    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    0.4159   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.6861    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -2.1324    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -2.0001   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.2237   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.0301   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.5932   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -2.3311    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -2.9368   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.4790   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.5353   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9588    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.5792    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.1217    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.7947   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.9056   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.4817   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4823    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.2556   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.8643   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    3.3192   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.1972   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    3.0731    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    4.2717   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    4.5608    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.0397    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.8493    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.6222   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1621    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5467   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.7561   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7363    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0811   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1515   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0881    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.7829   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.7135   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.6816   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.8128   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2160   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 33  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 23 28  1  0  0  0  0
 17 19  1  0  0  0  0
 33  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 17 28  1  0  0  0  0
 23 25  1  6  0  0  0
 17 18  1  6  0  0  0
 16 15  1  0  0  0  0
 31 32  1  6  0  0  0
 31 11  1  0  0  0  0
 33 81  1  6  0  0  0
 13 14  2  0  0  0  0
  7  8  1  6  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 13 11  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 20 19  1  0  0  0  0
 11 12  1  1  0  0  0
 21 23  1  0  0  0  0
 25 27  1  0  0  0  0
 17 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 33  1  0  0  0  0
  2  1  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  1  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 28 73  1  1  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 16 59  1  1  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 38  1  1  0  0  0
  2 37  1  1  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 22 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 27 72  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
NBGQZFQREPIKMG-PONOSELZSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.611351043330934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-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>
6.46

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.717109543590162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600246675289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375461177237444

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.698

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boswellic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.5234    1.6552    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.4505    1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6679    0.4395    1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0575   -0.1661    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2966    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.4307    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -0.9185   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6622   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.0356   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6374   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3489   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7007    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.7598   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.0442   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5834   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.5821   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9688    2.1306   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    2.6570   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    3.3357    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5673    2.2713    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4334    0.2664   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.6974   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0301   -3.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.7484   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.9911   -0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6423   -0.2992   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -0.8356   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.1502   -1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349    0.1938   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.4141    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4298    1.6276    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.6684    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    2.5986    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4520    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.4741    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.2121    3.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045    0.3836    4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432   -0.1315    3.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284    0.4159   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.6861    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327   -2.1324    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1427   -2.0001   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -0.2237   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.0301   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.5932   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -2.3311    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -2.9368   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -2.4790   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.5353   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9588    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.5792    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.1217    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.7947   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.9056   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.4817   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4823    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.2556   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.8643   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    3.3192   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.1972   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    3.0731    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    4.2717   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    4.5608    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7551    3.0397    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.8493    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.6222   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -0.1621    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5467   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.7561   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7363    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0811   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1515   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0881    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.7829   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.7135   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    0.6816   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.8128   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2160   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 33  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 31  1  0
 23 28  1  0
 17 19  1  0
 33  2  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 17 28  1  0
 23 25  1  6
 17 18  1  6
 16 15  1  0
 31 32  1  6
 31 11  1  0
 33 81  1  6
 13 14  2  0
  7  8  1  6
 14 15  1  0
  3  4  1  0
 13 11  1  0
 21 22  1  0
 20 21  1  0
 23 24  1  0
 20 19  1  0
 11 12  1  1
 21 23  1  0
 25 27  1  0
 17 16  1  0
 25 26  2  0
 13 33  1  0
  2  1  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 19 63  1  0
 19 64  1  0
 28 73  1  1
 29 74  1  0
 29 75  1  0
 30 76  1  0
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 16 59  1  1
 14 56  1  0
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 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  1
  2 37  1  1
 18 60  1  0
 18 61  1  0
 18 62  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 27 72  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.523   1.655   2.456  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.117   0.451   1.711  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.668   0.440   1.890  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.058  -0.166   3.246  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.396  -0.297   0.751  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.552  -1.431   0.186  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.235  -0.919  -0.466  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.512  -0.662  -1.969  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.177  -2.036  -0.311  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.804  -1.637  -0.846  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.211  -0.349  -0.202  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.841  -0.701   1.269  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.285   0.760  -0.153  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.986   2.044  -0.440  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.627   2.583  -0.772  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.518   1.582  -0.520  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.969   2.131  -0.896  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.060   2.657  -2.349  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.293   3.336   0.042  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.755   3.789   0.005  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.735   2.646   0.269  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.567   2.271   1.646  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.520   1.419  -0.666  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.433   0.266  -0.177  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.996   1.697  -2.091  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.748   1.030  -3.083  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.828   2.748  -2.211  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.008   0.991  -0.597  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.642  -0.299  -1.356  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.295  -0.836  -0.868  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.107   0.150  -1.043  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.235   0.194  -2.563  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.745   0.414   0.194  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.430   1.628   2.457  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.835   1.668   3.505  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.844   2.599   2.002  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.720  -0.452   2.189  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.037   1.474   1.885  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.742  -1.212   3.320  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.604   0.384   4.076  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.143  -0.132   3.387  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.628   0.416  -0.051  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.362  -0.686   1.094  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.333  -2.132   1.001  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.143  -2.000  -0.542  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.651  -0.224  -2.483  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.351   0.030  -2.103  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.769  -1.593  -2.487  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.084  -2.331   0.740  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.511  -2.937  -0.842  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.116  -2.479  -0.696  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.909  -1.535  -1.928  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.714  -0.959   1.871  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.191  -1.579   1.328  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.346   0.122   1.792  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.774   2.795  -0.425  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.657   2.906  -1.817  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.470   3.482  -0.165  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.571   1.482   0.572  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.957   3.256  -2.521  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.098   1.864  -3.095  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.228   3.319  -2.601  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.664   4.197  -0.213  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.044   3.073   1.079  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.982   4.272  -0.950  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.885   4.561   0.775  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.755   3.040   0.185  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.392   1.849   1.942  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.459   0.622  -0.020  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.079  -0.162   0.767  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.500  -0.547  -0.909  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.056   2.756  -3.165  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.856   0.736   0.466  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.385  -1.081  -1.169  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.619  -0.152  -2.438  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.436  -1.088   0.187  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.084  -1.783  -1.378  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.512   0.714  -3.156  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.193   0.682  -2.766  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.283  -0.813  -2.993  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.353   1.216  -0.257  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   33    3    1   37                                             
CONECT    3    5    2    4   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    6    3   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9   33    6    8                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   10   31   13   12                                             
CONECT   12   11   53   54   55                                             
CONECT   13   14   11   33                                                  
CONECT   14   13   15   56                                                  
CONECT   15   16   14   57   58                                             
CONECT   16   31   15   17   59                                             
CONECT   17   19   28   18   16                                             
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   63   64                                             
CONECT   20   21   19   65   66                                             
CONECT   21   22   20   23   67                                             
CONECT   22   21   68                                                       
CONECT   23   28   25   24   21                                             
CONECT   24   23   69   70   71                                             
CONECT   25   23   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   72                                                       
CONECT   28   29   23   17   73                                             
CONECT   29   28   30   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   16   32   11                                             
CONECT   32   31   78   79   80                                             
CONECT   33    7    2   81   13                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -3.5234    1.6552    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.4505    1.7108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6679    0.4395    1.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0575   -0.1661    3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2966    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -1.4307    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352   -0.9185   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5120   -0.6622   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.0356   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.6374   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.3489   -0.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8407   -0.7007    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.7598   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.0442   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5834   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.5821   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9688    2.1306   -0.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    2.6570   -2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    3.3357    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    3.7889    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.6457    0.2691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5673    2.2713    1.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    1.4190   -0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4334    0.2664   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    1.6974   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0301   -3.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.7484   -2.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.9911   -0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6423   -0.2992   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -0.8356   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    0.1502   -1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2349    0.1938   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    0.4141    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4298    1.6276    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    1.6684    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    2.5986    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -0.4520    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3509    0.0301   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9089   -1.5353   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.9588    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -1.5792    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.1217    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744    2.7947   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    2.9056   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    3.4817   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    1.4823    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    3.2556   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.8643   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    3.3192   -2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    4.1972   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    3.0731    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3922    1.8493    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0788   -0.1621    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -0.5467   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.7561   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.7363    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0811   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1515   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -1.0881    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -1.7829   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.7135   -3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2834   -0.8128   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.2160   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Value	Source
Boswellate	Generator
Beta-Boswellic acid	HMDB
b-Boswellate	HMDB
b-Boswellic acid	HMDB
beta-Boswellate	HMDB
Β-boswellate	HMDB
Β-boswellic acid	HMDB
(3alpha,4beta)-3-Hydroxy-urs-12-en-23-Oate	HMDB
(3alpha,4beta)-3-Hydroxy-urs-12-en-23-Oic acid	HMDB
Boswellic acid	MeSH

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7003 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-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

boswellic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

InChI Key

NBGQZFQREPIKMG-PONOSELZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Boswellia papyrifera	KNApSAcK Database	22123792
Boswellia sacra	LOTUS Database	35616633
Boswellia serrata	LOTUS Database	35616633
Boswellia sp.	JEOL database	Culioli, G., et al., Phytochemistry 62, 537 (2003)
Boswellia spp	KNApSAcK Database	22123792
Boswellia spp.	KNApSAcK Database	22123792
Cyclocarya paliurus	LOTUS Database	35616633
Phellinus pomaceus	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.46	ALOGPS
logP	6.58	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.7 m³·mol⁻¹	ChemAxon
Polarizability	54.61 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

External Links

HMDB ID

HMDB0002388

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB112207

KNApSAcK ID

C00036795

Chemspider ID

147762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Boswellic acid

METLIN ID

Not Available

PubChem Compound

168928

PDB ID

Not Available

ChEBI ID

499685

Good Scents ID

rw1663791

References

General References

Caliebe RH, Scior T, Ammon HPT: Binding of boswellic acids to functional proteins of the SARS-CoV-2 virus: Bioinformatic studies. Arch Pharm (Weinheim). 2021 Nov;354(11):e2100160. doi: 10.1002/ardp.202100160. Epub 2021 Aug 24. [PubMed:34427335 ]
Zhang M, Tian Z, Wang J, Tian X, Wang C, Cui J, Huo X, Feng L, Yu Z, Ma X: Visual Analysis and Inhibitor Screening of Leucine Aminopeptidase, a Key Virulence Factor for Pathogenic Bacteria-Associated Infection. ACS Sens. 2021 Oct 22;6(10):3604-3610. doi: 10.1021/acssensors.1c01161. Epub 2021 Aug 22. [PubMed:34420297 ]
Kulkarni PD, Damle ND, Hingorani L, Bhaskar VH, Ghante MR, Patil A, Gurjar M, Gota V: Pharmacokinetics of solid lipid Boswellia serrata particles in healthy subjects. Drug Metab Pers Ther. 2021 Apr 5;36(3):215-221. doi: 10.1515/dmpt-2020-0176. [PubMed:34412175 ]
Otitoju AP, Longdet IY, Alemika TE, Gota VP: Chloroform extract and acetyl-11-keto-beta-boswellic acid from Boswellia dalzielii stem bark induce apoptosis and cell cycle blockage in AW8507 cells. J Egypt Natl Canc Inst. 2021 Aug 9;33(1):20. doi: 10.1186/s43046-021-00075-3. [PubMed:34368899 ]
Borner F, Werner M, Ertelt J, Meins J, Abdel-Tawab M, Werz O: Analysis of Boswellic Acid Contents and Related Pharmacological Activities of Frankincense-Based Remedies That Modulate Inflammation. Pharmaceuticals (Basel). 2021 Jul 10;14(7). pii: ph14070660. doi: 10.3390/ph14070660. [PubMed:34358086 ]
Culioli, G., et al. (2003). Culioli, G., et al., Phytochemistry 62, 537 (2003). Phytochem..

Showing NP-Card for beta-boswellic acid (NP0030649)

MOL for NP0030649 (beta-boswellic acid )

3D MOL for NP0030649 (beta-boswellic acid )

3D SDF for NP0030649 (beta-boswellic acid )

3D-SDF for NP0030649 (beta-boswellic acid )

PDB for NP0030649 (beta-boswellic acid )

3D PDB for NP0030649 (beta-boswellic acid )

SMILES for NP0030649 (beta-boswellic acid )

INCHI for NP0030649 (beta-boswellic acid )

Structure for NP0030649 (beta-boswellic acid )

3D Structure for NP0030649 (beta-boswellic acid )