Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:51 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002388

Secondary Accession Numbers

HMDB02388

Metabolite Identification

Common Name

Boswellic acid

Description

Boswellic acid (BA) is an active component of Boswellia serrata (also known as Salai guggul). Extensive research in the past 30 years identified the active component of this resin as BA (a pentacyclic triterpenic acid) and its derivatives (acetyl-beta-boswellic acid, 11-keto-beta-boswellic acid and acetyl-11-keto-beta-boswellic acid). In animal models of inflammation, BA has been shown to be an effective adjuvant mitigating bovine serum albumin-induced arthritis and osteoarthritis. The anti-arthritic potential of BA is a result of its anti-inflammatory activity, mediated through inhibition of NF-kB, COX-2 and 5-LOX. ((PMID: 17475558 , 3429205 ).

Structure

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

  Mrv1652304202019472D          

 36 40  0  0  1  0            999 V2000
   22.9103  -13.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3473  -14.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1566  -14.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -12.2226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8100  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1818  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0893  -12.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0829  -13.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5087  -13.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1818  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -10.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6076  -11.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7974  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -12.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8100  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3420  -13.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3551  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076  -11.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0051  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8700   -9.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4529  -12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0954  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5978  -13.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6043  -12.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3551  -10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076   -9.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3551   -9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2965  -11.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7407  -14.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9486  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1766   -9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5984   -8.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3587  -11.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0853  -13.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3351  -10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  1  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  6  0  0  0
 16 31  1  0  0  0  0
 17 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  1  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  6  0  0  0
M  END

HMDB0002388
     RDKit          3D
Boswellic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.7941   -1.4443    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.0635    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1418   -1.2538    0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1730   -2.1712   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    0.0782   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    0.6793   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.1110   -0.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8939    2.5168    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.3349   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.2709   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.1719   -0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5591   -1.6736   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.0249    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.1542    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.4330    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.2273    0.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6896    0.0869    0.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9977    1.2963    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.1085    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -1.6949    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.7089    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5582   -1.4549   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.0523   -0.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1088   -0.7771   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.3591   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    1.6867   -1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.3026    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.0607   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6569    1.1396   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.6880   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5889   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    1.9632    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.2572    0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6926   -2.0570    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -2.0168    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.5256    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.8760    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -1.7387    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -1.9872   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.0694   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.2220   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.6646    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.0507   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -0.1048   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.4937   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    2.5064    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    3.1809   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    2.8525    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.4173   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.3243   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.6089   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.5968   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0914   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -1.8560   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.2115    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.0508    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.5053    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.1570    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -1.2639    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.4579    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    2.2511    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    1.1637    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.8088    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.9263    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -2.2771    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.4381    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -0.0451    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -2.3381   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.7453   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.1662   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.9576   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1767    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.9102   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    2.1235   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.2824   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.2459   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.5072   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.3853    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.6885   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.9478    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    0.8071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 13 33  1  0
 33  2  1  0
 33  7  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  1
M  END

  Mrv1652304202019472D          

 36 40  0  0  1  0            999 V2000
   22.9103  -13.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3473  -14.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1566  -14.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -12.2226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8100  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1818  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0893  -12.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0829  -13.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5087  -13.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1818  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -10.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6076  -11.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7974  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -12.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8100  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3420  -13.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3551  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076  -11.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0051  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8700   -9.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4529  -12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0954  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5978  -13.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6043  -12.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3551  -10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076   -9.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3551   -9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2965  -11.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7407  -14.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9486  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1766   -9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5984   -8.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3587  -11.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0853  -13.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3351  -10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  1  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  6  0  0  0
 16 31  1  0  0  0  0
 17 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  1  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002388

> <DATABASE_NAME>
hmdb

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

> <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

$$$$

HMDB0002388
     RDKit          3D
Boswellic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.7941   -1.4443    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.0635    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1418   -1.2538    0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1730   -2.1712   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    0.0782   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    0.6793   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.1110   -0.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8939    2.5168    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.3349   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.2709   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.1719   -0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5591   -1.6736   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.0249    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.1542    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.4330    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.2273    0.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6896    0.0869    0.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9977    1.2963    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.1085    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -1.6949    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.7089    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5582   -1.4549   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.0523   -0.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1088   -0.7771   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.3591   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    1.6867   -1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.3026    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.0607   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6569    1.1396   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.6880   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5889   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    1.9632    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.2572    0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6926   -2.0570    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -2.0168    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.5256    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.8760    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -1.7387    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -1.9872   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.0694   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.2220   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.6646    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.0507   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -0.1048   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.4937   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    2.5064    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    3.1809   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    2.8525    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.4173   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.3243   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.6089   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.5968   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0914   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -1.8560   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.2115    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.0508    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.5053    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.1570    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -1.2639    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.4579    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    2.2511    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    1.1637    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.8088    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.9263    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -2.2771    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.4381    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -0.0451    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -2.3381   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.7453   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.1662   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.9576   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1767    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.9102   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    2.1235   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.2824   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.2459   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.5072   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.3853    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.6885   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.9478    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    0.8071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 13 33  1  0
 33  2  1  0
 33  7  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  1
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      42.766 -25.111   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      45.448 -27.739   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      43.226 -26.467   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      49.459 -22.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.179 -22.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.739 -22.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.833 -22.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.821 -24.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.483 -24.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.739 -20.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.061 -19.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.401 -20.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.155 -25.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.061 -22.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.179 -20.598   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.438 -25.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.463 -21.992   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.401 -22.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.410 -23.948   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.459 -19.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.024 -18.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.245 -23.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.845 -21.347   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.049 -24.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.061 -22.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.796 -19.776   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.401 -17.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.796 -18.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.687 -21.296   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      46.183 -26.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.704 -26.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      50.730 -17.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.384 -15.902   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      49.203 -21.485   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      46.826 -25.549   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      51.026 -19.236   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    5    6    9   19                                             
CONECT    5    4    7   15   34                                             
CONECT    6    4   10   14   22                                             
CONECT    7    5    8   17   23                                             
CONECT    8    7   13   16   35                                             
CONECT    9    4   13                                                       
CONECT   10    6   11   20                                                  
CONECT   11   10   12   21   36                                             
CONECT   12   11   18   26   29                                             
CONECT   13    8    9                                                       
CONECT   14    6   18                                                       
CONECT   15    5   20                                                       
CONECT   16    8   24   30   31                                             
CONECT   17    7   25                                                       
CONECT   18   12   14                                                       
CONECT   19    4                                                            
CONECT   20   10   15                                                       
CONECT   21   11   27   32                                                  
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    1   16   25                                                  
CONECT   25   17   24                                                       
CONECT   26   12   28                                                       
CONECT   27   21   28   33                                                  
CONECT   28   26   27                                                       
CONECT   29   12                                                            
CONECT   30   16                                                            
CONECT   31    2    3   16                                                  
CONECT   32   21                                                            
CONECT   33   27                                                            
CONECT   34    5                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0002388
HETATM    1  C1  UNL     1      -3.794  -1.444   2.323  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.775  -1.064   0.832  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.142  -1.254   0.309  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.173  -2.171  -0.896  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.788   0.078  -0.001  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.899   0.679  -1.070  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.565   1.111  -0.459  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.894   2.517   0.092  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.615   1.335  -1.576  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.588   0.271  -1.777  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.841  -0.172  -0.591  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.559  -1.674  -0.765  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.630  -0.025   0.648  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.978  -0.154   1.804  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.474  -0.433   1.935  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.220  -0.227   0.660  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.690   0.087   0.829  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.998   1.296   1.610  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.253  -1.109   1.606  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.480  -1.695   1.015  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.461  -0.709   0.485  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.558  -1.455  -0.012  1.00  0.00           O  
HETATM   23  C22 UNL     1       4.776   0.052  -0.632  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.109  -0.777  -1.900  1.00  0.00           C  
HETATM   25  C24 UNL     1       5.426   1.359  -0.854  1.00  0.00           C  
HETATM   26  O2  UNL     1       5.839   1.687  -1.993  1.00  0.00           O  
HETATM   27  O3  UNL     1       5.626   2.303   0.150  1.00  0.00           O  
HETATM   28  C25 UNL     1       3.305   0.061  -0.525  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.657   1.140  -1.355  1.00  0.00           C  
HETATM   30  C27 UNL     1       1.238   0.688  -1.631  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.478   0.589  -0.352  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.110   1.963   0.111  1.00  0.00           C  
HETATM   33  C30 UNL     1      -3.119   0.257   0.650  1.00  0.00           C  
HETATM   34  H1  UNL     1      -4.693  -2.057   2.561  1.00  0.00           H  
HETATM   35  H2  UNL     1      -2.915  -2.017   2.612  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.892  -0.526   2.954  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.135  -1.876   0.373  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.831  -1.739   1.063  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.087  -1.987  -1.464  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.237  -2.069  -1.489  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.190  -3.222  -0.504  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.806   0.665   0.924  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.791  -0.051  -0.458  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.671  -0.105  -1.818  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.413   1.494  -1.580  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.914   2.506   0.534  1.00  0.00           H  
HETATM   47  H14 UNL     1      -3.948   3.181  -0.787  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.129   2.853   0.794  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.162   1.417  -2.567  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.072   2.324  -1.529  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.159  -0.609  -2.209  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.957   0.597  -2.647  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.455  -2.091  -1.318  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.275  -1.856  -1.469  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.521  -2.212   0.178  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.541  -0.051   2.724  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.532  -1.505   2.298  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.836   0.157   2.790  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.269  -1.264   0.189  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.359   1.458   2.504  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.078   2.251   1.054  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.026   1.164   2.067  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.509  -0.809   2.666  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.518  -1.926   1.730  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.995  -2.277   1.822  1.00  0.00           H  
HETATM   66  H33 UNL     1       4.281  -2.438   0.209  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.915  -0.045   1.249  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.266  -2.338  -0.336  1.00  0.00           H  
HETATM   69  H36 UNL     1       4.595  -1.745  -1.842  1.00  0.00           H  
HETATM   70  H37 UNL     1       4.828  -0.166  -2.781  1.00  0.00           H  
HETATM   71  H38 UNL     1       6.203  -0.958  -1.851  1.00  0.00           H  
HETATM   72  H39 UNL     1       5.144   3.177   0.199  1.00  0.00           H  
HETATM   73  H40 UNL     1       2.935  -0.910  -1.001  1.00  0.00           H  
HETATM   74  H41 UNL     1       2.610   2.123  -0.899  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.223   1.282  -2.322  1.00  0.00           H  
HETATM   76  H43 UNL     1       1.285  -0.246  -2.211  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.818   1.507  -2.289  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.714   2.385   0.910  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.177   2.688  -0.749  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.932   1.948   0.534  1.00  0.00           H  
HETATM   81  H48 UNL     1      -3.275   0.807   1.629  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33   37
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   33
CONECT    8   46   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   13   31
CONECT   12   53   54   55
CONECT   13   14   14   33
CONECT   14   15   56
CONECT   15   16   57   58
CONECT   16   17   31   59
CONECT   17   18   19   28
CONECT   18   60   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   25   28
CONECT   24   69   70   71
CONECT   25   26   26   27
CONECT   27   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
CONECT   33   81
END

HMDB0002388
     RDKit          3D
Boswellic acid
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.7941   -1.4443    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.0635    0.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1418   -1.2538    0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1730   -2.1712   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    0.0782   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    0.6793   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.1110   -0.4588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8939    2.5168    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.3349   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    0.2709   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.1719   -0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5591   -1.6736   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.0249    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -0.1542    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -0.4330    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -0.2273    0.6605 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6896    0.0869    0.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9977    1.2963    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -1.1085    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -1.6949    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.7089    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5582   -1.4549   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    0.0523   -0.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1088   -0.7771   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.3591   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392    1.6867   -1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258    2.3026    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.0607   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6569    1.1396   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.6880   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.5889   -0.3519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1103    1.9632    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.2572    0.6497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6926   -2.0570    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -2.0168    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.5256    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.8760    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8315   -1.7387    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -1.9872   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.0694   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.2220   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064    0.6646    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.0507   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -0.1048   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.4937   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    2.5064    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    3.1809   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    2.8525    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    1.4173   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.3243   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.6089   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.5968   -2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0914   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -1.8560   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.2115    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.0508    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.5053    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.1570    2.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -1.2639    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    1.4579    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    2.2511    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    1.1637    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.8088    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -1.9263    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -2.2771    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -2.4381    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -0.0451    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664   -2.3381   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.7453   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.1662   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.9576   -1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1767    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.9102   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    2.1235   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228    1.2824   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -0.2459   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    1.5072   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.3853    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.6885   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    1.9478    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    0.8071    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 13 33  1  0
 33  2  1  0
 33  7  1  0
 31 11  1  0
 31 16  1  0
 28 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  1
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  1
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  1
M  END

View in JSmol View Stereo Labels

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 Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

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

631-69-6

SMILES

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

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

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
15-hydroxysteroid
Hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002388)
Membrane (HMDB: HMDB0002388)

Source

Exogenous

Exogenous (HMDB: HMDB0002388)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0002388)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	556.02 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0019 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.105 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00049 g/L	ALOGPS
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.117	30932474
DeepCCS	[M+Na]+	215.232	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.2	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	214.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Boswellic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C	3348.9	Standard polar	33892256
Boswellic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C	3578.7	Standard non polar	33892256
Boswellic acid	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C	3714.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Boswellic acid,1TMS,isomer #1	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	3736.7	Semi standard non polar	33892256
Boswellic acid,1TMS,isomer #2	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@H]12	3635.8	Semi standard non polar	33892256
Boswellic acid,2TMS,isomer #1	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(C(=O)O[Si](C)(C)C)[C@@H]5CC[C@]43C)[C@H]12	3627.9	Semi standard non polar	33892256
Boswellic acid,1TBDMS,isomer #1	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12	3947.8	Semi standard non polar	33892256
Boswellic acid,1TBDMS,isomer #2	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@H]12	3878.0	Semi standard non polar	33892256
Boswellic acid,2TBDMS,isomer #1	C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@@H]5CC[C@]43C)[C@H]12	4093.8	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 - Boswellic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0016900000-cb1fff7abe55a1dd8af1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Boswellic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0079-0001090000-29382f1137bc882ff7de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Boswellic acid 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 - Boswellic acid 10V, Positive-QTOF	splash10-052r-0001900000-5f56da065bc22b969e5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 20V, Positive-QTOF	splash10-007c-0113900000-5a83e20505c6e30ef7a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 40V, Positive-QTOF	splash10-0fbc-1359400000-9b9b04c9978166488cc4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 10V, Negative-QTOF	splash10-0a4i-0001900000-3722e3ab3a029dc8239f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 20V, Negative-QTOF	splash10-08fu-0003900000-b0303acdec9d0e2b61f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 40V, Negative-QTOF	splash10-0002-2009700000-c61e5c0e2bc4509cc9b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 10V, Positive-QTOF	splash10-0a4i-0001900000-eb5257b1221d22ff985d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 20V, Positive-QTOF	splash10-0a4r-0592700000-abb827ae249d60f701d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 40V, Positive-QTOF	splash10-053i-0941000000-3faa6c5273902337153b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 20V, Negative-QTOF	splash10-0a4i-0001900000-26cad7be7653ea39ced6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Boswellic acid 40V, Negative-QTOF	splash10-0ab9-9001700000-0e9c08294cc3ee118eb7	2021-09-22	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

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1663791

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Khanna D, Sethi G, Ahn KS, Pandey MK, Kunnumakkara AB, Sung B, Aggarwal A, Aggarwal BB: Natural products as a gold mine for arthritis treatment. Curr Opin Pharmacol. 2007 Jun;7(3):344-51. Epub 2007 May 1. [PubMed:17475558 ]
Reddy GK, Dhar SC: Effect of a new non-steroidal anti-inflammatory agent on lysosomal stability in adjuvant induced arthritis. Ital J Biochem. 1987 Jul-Aug;36(4):205-17. [PubMed:3429205 ]

Showing metabocard for Boswellic acid (HMDB0002388)

MOL for HMDB0002388 (Boswellic acid)

3D MOL for HMDB0002388 (Boswellic acid)

3D SDF for HMDB0002388 (Boswellic acid)

3D-SDF for HMDB0002388 (Boswellic acid)

PDB for HMDB0002388 (Boswellic acid)

3D PDB for HMDB0002388 (Boswellic acid)

SMILES for HMDB0002388 (Boswellic acid)

INCHI for HMDB0002388 (Boswellic acid)

Structure for HMDB0002388 (Boswellic acid)

3D Structure for HMDB0002388 (Boswellic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra