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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:17 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036672

Secondary Accession Numbers

HMDB36672

Metabolite Identification

Common Name

3alpha-Acetoxy-11-keto-beta-boswellic acid

Description

3alpha-Acetoxy-11-keto-beta-boswellic acid, also known as 3α-acetoxy-11-keto-β-boswellate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 3alpha-Acetoxy-11-keto-beta-boswellic acid.

Structure

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

  Mrv0541 01101309162D          

 37 41  0  0  0  0            999 V2000
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 21 37  1  0  0  0  0
M  END

HMDB0036672
     RDKit          3D
3alpha-Acetoxy-11-keto-beta-boswellic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    8.6127    1.2752    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 01101309162D          

 37 41  0  0  0  0            999 V2000
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   -1.3555   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  6  0  0  0
  4 23  1  1  0  0  0
 23 24  1  0  0  0  0
  4 25  1  6  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 20 30  1  1  0  0  0
 19 31  1  6  0  0  0
 12 32  2  0  0  0  0
 23 33  2  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036672

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26?,28-,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
HMMGKOVEOFBCAU-MFIYSICPSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03641711059374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-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>
5.90

> <JCHEM_LOGP>
6.459425422999997

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319016198507818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.112343197938021

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
143.49349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036672
     RDKit          3D
3alpha-Acetoxy-11-keto-beta-boswellic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    8.6127    1.2752    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7102    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -0.0477   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.9699    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4587   -0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0688    1.4742   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    0.8927   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.2918   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6799   -1.4767   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -0.4051    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.5003    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.1866    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -1.1313   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0742   -2.5516   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1217   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.1832   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    2.1018    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.4728   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.5021   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.8727   -0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.0680    1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6438    2.2928    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.4791    0.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2723    2.0457    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    0.2089    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709   -0.7338   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.0437   -1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9842    0.9393   -2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.7715   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -1.5861   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.8765   -0.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0128   -1.4689    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.4478    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3439    0.2160    2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.7756    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -2.2634    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -2.5428   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    0.5555    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790    1.5833    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    2.1796    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.1629   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    2.1231   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    2.1536    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.6178   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.6623   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.3213   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3912   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -2.4343   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.5405    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.3790    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -2.5107    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.2084    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.9327    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -3.1314   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -3.1969   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.6152   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.0724   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    2.4977   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.9234   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.2294    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.1727    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    2.2844    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    2.2926    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373    2.2714   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1589    1.3833    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    2.0939    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    3.0771    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -0.3355    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1922    0.4493   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979   -1.0999   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.6339    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.0285   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.5453   -3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.9462   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -0.1232   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.5147   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -1.8996   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.4719   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.7990    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -2.5237    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.5625    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.5688    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.0300    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.5012    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -2.2812   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 10 33  1  0
 33 34  1  0
 33 35  1  1
 35 36  2  0
 35 37  1  0
 33  5  1  0
 15  8  1  0
 31 19  1  0
 31 13  1  0
 27 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 18 58  1  0
 20 59  1  6
 21 60  1  1
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.865  -2.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.199  -3.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.199  -4.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.865  -5.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.531  -4.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.531  -3.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.198  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.198  -5.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.864  -4.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.864  -3.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.864  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.198  -0.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.530  -2.365   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.530  -0.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.197  -0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.197  -3.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.137  -2.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.137  -0.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.137   2.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.197   1.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.471   1.485   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.532  -5.445   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.865  -6.985   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.199  -7.755   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.199  -6.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.531  -1.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.864  -1.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.530  -3.905   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.471  -1.595   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.530   2.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.137   3.795   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.531  -0.055   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.531  -7.755   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.866  -4.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.200  -5.445   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.866  -3.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.471  -0.055   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   23   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   32                                                  
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   37   15   29                                             
CONECT   19   20   21   31                                                  
CONECT   20   15   19   30                                                  
CONECT   21   19   37                                                       
CONECT   22    3   34                                                       
CONECT   23    4   24   33                                                  
CONECT   24   23                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   20                                                            
CONECT   31   19                                                            
CONECT   32   12                                                            
CONECT   33   23                                                            
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0036672
HETATM    1  C1  UNL     1       8.613   1.275   0.882  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.415   0.710   0.176  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.529  -0.048  -0.816  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.125   0.970   0.550  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.981   0.459  -0.088  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.069   1.474  -0.650  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.977   0.893  -1.475  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.250  -0.292  -0.848  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.680  -1.477  -1.730  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.720  -0.405   0.551  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.976  -1.500   1.272  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.483  -1.187   1.236  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.062  -1.131  -0.181  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.074  -2.552  -0.719  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.764  -0.122  -0.904  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.351   1.183  -0.345  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.051   2.102   0.114  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.106   1.473  -0.314  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.009   0.502  -0.223  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.450   0.873  -0.204  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.136   1.068   1.069  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.644   2.293   1.842  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.586   1.479   0.689  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.272   2.046   1.927  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.268   0.209   0.241  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.371  -0.734  -0.519  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.250   0.044  -1.172  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.984   0.939  -2.207  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.316  -0.771  -1.979  1.00  0.00           C  
HETATM   30  C27 UNL     1      -2.281  -1.586  -1.306  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.532  -0.876  -0.171  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.013  -1.469   1.166  1.00  0.00           C  
HETATM   33  C30 UNL     1       4.174  -0.448   0.819  1.00  0.00           C  
HETATM   34  C31 UNL     1       4.344   0.216   2.223  1.00  0.00           C  
HETATM   35  C32 UNL     1       4.782  -1.776   0.975  1.00  0.00           C  
HETATM   36  O4  UNL     1       5.025  -2.263   2.103  1.00  0.00           O  
HETATM   37  O5  UNL     1       5.110  -2.543  -0.122  1.00  0.00           O  
HETATM   38  H1  UNL     1       9.446   0.555   0.810  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.379   1.583   1.899  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.925   2.180   0.302  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.379  -0.163  -0.910  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.690   2.123  -1.338  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.768   2.154   0.156  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.489   0.618  -2.444  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.244   1.662  -1.837  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.715  -1.321  -2.091  1.00  0.00           H  
HETATM   47  H10 UNL     1       2.104  -1.391  -2.685  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.648  -2.434  -1.258  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.342   0.540   1.069  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.251  -1.379   2.363  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.242  -2.511   1.007  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.382  -0.208   1.752  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.048  -1.933   1.886  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.901  -3.131  -0.637  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.717  -3.197  -0.079  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.297  -2.615  -1.780  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.514  -0.072  -1.998  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.448   2.498  -0.366  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.493   1.923  -0.677  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.337   0.229   1.728  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.896   3.173   1.215  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.571   2.284   2.013  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.158   2.293   2.823  1.00  0.00           H  
HETATM   64  H27 UNL     1      -5.537   2.271  -0.050  1.00  0.00           H  
HETATM   65  H28 UNL     1      -6.159   1.383   2.798  1.00  0.00           H  
HETATM   66  H29 UNL     1      -7.355   2.094   1.697  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.931   3.077   2.105  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.538  -0.335   1.193  1.00  0.00           H  
HETATM   69  H32 UNL     1      -7.192   0.449  -0.319  1.00  0.00           H  
HETATM   70  H33 UNL     1      -5.998  -1.100  -1.394  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.079  -1.634   0.006  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.045   1.029  -2.009  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.870   0.545  -3.233  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.526   1.946  -2.186  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.918  -0.123  -2.794  1.00  0.00           H  
HETATM   76  H39 UNL     1      -3.960  -1.515  -2.546  1.00  0.00           H  
HETATM   77  H40 UNL     1      -1.571  -1.900  -2.115  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.793  -2.472  -0.859  1.00  0.00           H  
HETATM   79  H42 UNL     1      -1.639  -0.799   1.952  1.00  0.00           H  
HETATM   80  H43 UNL     1      -1.666  -2.524   1.276  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.088  -1.562   1.241  1.00  0.00           H  
HETATM   82  H45 UNL     1       4.036  -0.569   2.943  1.00  0.00           H  
HETATM   83  H46 UNL     1       3.618   1.030   2.289  1.00  0.00           H  
HETATM   84  H47 UNL     1       5.385   0.501   2.364  1.00  0.00           H  
HETATM   85  H48 UNL     1       5.839  -2.281  -0.762  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   15
CONECT    9   46   47   48
CONECT   10   11   33   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15   31
CONECT   14   54   55   56
CONECT   15   16   57
CONECT   16   17   17   18
CONECT   18   19   19   58
CONECT   19   20   31
CONECT   20   21   27   59
CONECT   21   22   23   60
CONECT   22   61   62   63
CONECT   23   24   25   64
CONECT   24   65   66   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   75   76
CONECT   30   31   77   78
CONECT   31   32
CONECT   32   79   80   81
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   36   36   37
CONECT   37   85
END

HMDB0036672
     RDKit          3D
3alpha-Acetoxy-11-keto-beta-boswellic acid
 85 89  0  0  0  0  0  0  0  0999 V2000
    8.6127    1.2752    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7102    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288   -0.0477   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.9699    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4587   -0.0875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0688    1.4742   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    0.8927   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.2918   -0.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6799   -1.4767   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -0.4051    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -1.5003    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.1866    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617   -1.1313   -0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0742   -2.5516   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1217   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.1832   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    2.1018    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.4728   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    0.5021   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.8727   -0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    1.0680    1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6438    2.2928    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.4791    0.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2723    2.0457    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    0.2089    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709   -0.7338   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.0437   -1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9842    0.9393   -2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.7715   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -1.5861   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.8765   -0.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0128   -1.4689    1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -0.4478    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3439    0.2160    2.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.7756    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253   -2.2634    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -2.5428   -0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    0.5555    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790    1.5833    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    2.1796    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.1629   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    2.1231   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    2.1536    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.6178   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    1.6623   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -1.3213   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -1.3912   -2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -2.4343   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.5405    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -1.3790    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -2.5107    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.2084    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.9327    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -3.1314   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -3.1969   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.6152   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -0.0724   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    2.4977   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.9234   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.2294    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    3.1727    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    2.2844    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    2.2926    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373    2.2714   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1589    1.3833    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    2.0939    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    3.0771    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -0.3355    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1922    0.4493   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979   -1.0999   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -1.6339    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.0285   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.5453   -3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    1.9462   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -0.1232   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.5147   -2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -1.8996   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.4719   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.7990    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -2.5237    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.5625    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.5688    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.0300    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.5012    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -2.2812   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 10 33  1  0
 33 34  1  0
 33 35  1  1
 35 36  2  0
 35 37  1  0
 33  5  1  0
 15  8  1  0
 31 19  1  0
 31 13  1  0
 27 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 18 58  1  0
 20 59  1  6
 21 60  1  1
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a-Acetoxy-11-keto-b-boswellate	Generator
3a-Acetoxy-11-keto-b-boswellic acid	Generator
3alpha-Acetoxy-11-keto-beta-boswellate	Generator
3Α-acetoxy-11-keto-β-boswellate	Generator
3Α-acetoxy-11-keto-β-boswellic acid	Generator
(3R,4R,6AR,6BS,8ar,11R,12S,12ar,14BS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate	HMDB

Chemical Formula

C₃₂H₄₈O₅

Average Molecular Weight

512.7205

Monoisotopic Molecular Weight

512.350174646

IUPAC Name

(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-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

(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

67416-61-9

SMILES

C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C

InChI Identifier

InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26?,28-,29+,30-,31-,32-/m1/s1

InChI Key

HMMGKOVEOFBCAU-MFIYSICPSA-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
Cyclohexenone
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036672)

Source

Endogenous

Endogenous (HMDB: HMDB0036672)

Plant

Plant (HMDB: HMDB0036672)

Animal

Animal (HMDB: HMDB0036672)

Exogenous

Food

Food (HMDB: HMDB0036672)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036672)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036672)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036672)

Lipid metabolism pathway (HMDB: HMDB0036672)

Cellular process

Cell signaling (HMDB: HMDB0036672)

Biochemical process

Lipid transport (HMDB: HMDB0036672)

Role

Biological role

Energy source (HMDB: HMDB0036672)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036672)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 °C	Not Available
Boiling Point	600.29 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00028 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.418 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00045 g/L	ALOGPS
logP	5.9	ALOGPS
logP	6.46	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.49 m³·mol⁻¹	ChemAxon
Polarizability	59.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]-	252.366	30932474
DeepCCS	[M+Na]+	226.505	30932474
AllCCS	[M+H]+	223.5	32859911
AllCCS	[M+H-H2O]+	222.1	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.2	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	220.1	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Acetoxy-11-keto-beta-boswellic acid	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C	4441.9	Standard polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C	3521.1	Standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C	4047.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha-Acetoxy-11-keto-beta-boswellic acid,1TMS,isomer #1	CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O[Si](C)(C)C	3919.3	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,1TMS,isomer #2	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O	3866.4	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,2TMS,isomer #1	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O[Si](C)(C)C	3724.5	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,2TMS,isomer #1	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O[Si](C)(C)C	3703.1	Standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,1TBDMS,isomer #1	CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O[Si](C)(C)C(C)(C)C	4145.9	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,1TBDMS,isomer #2	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O	4097.5	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,2TBDMS,isomer #1	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O[Si](C)(C)C(C)(C)C	4156.3	Semi standard non polar	33892256
3alpha-Acetoxy-11-keto-beta-boswellic acid,2TBDMS,isomer #1	CC(=O)O[C@@H]1CC[C@]2(C)C3=C(O[Si](C)(C)C(C)(C)C)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O[Si](C)(C)C(C)(C)C	4184.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l2-1023900000-374d4281e388c097f69e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-3013190000-33293c5dcf5addaa6cdd	2017-10-06	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 - 3alpha-Acetoxy-11-keto-beta-boswellic acid 10V, Positive-QTOF	splash10-03ka-0000930000-aee9a09e734930cdc2ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 20V, Positive-QTOF	splash10-106r-0001900000-ac630e78d09d716bdde9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 40V, Positive-QTOF	splash10-0a4r-2302900000-c09d590b534a16c5d2e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 10V, Negative-QTOF	splash10-02t9-1000950000-649eb66990ff8e87c64d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 20V, Negative-QTOF	splash10-066r-1000900000-aab9e0f247c95f354882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 40V, Negative-QTOF	splash10-05i3-3000900000-2d2a516b49879d166336	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 10V, Positive-QTOF	splash10-03di-0000390000-1b9c1118e9cd9593984f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 20V, Positive-QTOF	splash10-08fr-0011950000-f4ab437a36afa218e1f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 40V, Positive-QTOF	splash10-01ox-5971410000-5b078bbadfbaab5d9206	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 10V, Negative-QTOF	splash10-0a4i-9000020000-f3b15eadb33448823e1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 20V, Negative-QTOF	splash10-0a4i-9000040000-e377c5bb703d0def9d49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha-Acetoxy-11-keto-beta-boswellic acid 40V, Negative-QTOF	splash10-0a4i-9000050000-0c34dd8f0390270221b6	2021-09-24	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

FDB015602

KNApSAcK ID

C00054337

Chemspider ID

24022866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45359902

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1664541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3alpha-Acetoxy-11-keto-beta-boswellic acid (HMDB0036672)

MOL for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

3D MOL for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

3D SDF for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

3D-SDF for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

PDB for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

3D PDB for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

SMILES for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

INCHI for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

Structure for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

3D Structure for HMDB0036672 (3alpha-Acetoxy-11-keto-beta-boswellic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra