NP-MRD: Showing NP-Card for Tritriacontane (NP0044910)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-10 18:46:14 UTC

Updated at

2022-03-10 22:22:45 UTC

NP-MRD ID

NP0044910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tritriacontane

Description

Tritriacontane, also known as CH3-[CH2]31-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Thus, tritriacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Tritriacontane has been detected in cardamoms, garden tomato (var.), And papaya. This could make tritriacontane a potential biomarker for the consumption of these foods. Tritriacontane is one of several hydrocarbons found in cannabis plants (PMID: 6991645 ) And Medicago arabica (PMID: 17793563 ).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202019012D          

 33 32  0  0  0  0            999 V2000
   33.5664  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111  -11.1296    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
   10.3615   -0.2412    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288    0.2191    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930    0.1907    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066   -1.2401    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -1.1904   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -2.5493   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6558   -3.1439   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -2.2173    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -2.0353   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.1488   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.1905   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.2233   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.7141   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.8198   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.1105   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7788   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.0321   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    1.0402   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    0.4853   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852    1.5998   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    2.6202    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    3.7151    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    3.4833    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    2.5875    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4442    2.9701    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5840    1.9405    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4125    1.9306    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5889    1.0410    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4212   -0.3933    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6327   -1.0176    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8016   -2.5558    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -3.2744   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1798   -4.7595   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659   -1.3463    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733    0.0850    4.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    0.1967    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0553   -0.5156    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6357    1.2277    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    0.8342    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766    0.4743   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364   -1.5733    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684   -1.9250    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3165   -0.4135   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -0.9453   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4125   -3.2296   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -2.4718   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142   -3.2797    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -4.0921   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -1.2281    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -2.6772    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -1.5633   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.0543   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -1.6569   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -1.2290   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    0.0320    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    0.6527   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    0.9734    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    2.1370    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.1924   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    2.6168   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.1583   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.5480   -2.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.5502   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.8371   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -1.5022   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.3700   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.7546   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.4391   -3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.4558   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.8954   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -0.1675   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.1475   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    2.1254   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.1730   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    2.1340    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.1130   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    4.5656    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    4.2512   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.0610    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    4.4722    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450    1.5265    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846    2.8588    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072    3.9832    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    2.9699   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    1.0282   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1809    2.2640   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7012    2.9894    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7445    1.6365    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2726    1.3597    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2575    1.3132    2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151   -0.9540    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9161   -0.6835    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9421   -0.7038   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298   -0.8635    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8752   -2.7600    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4222   -2.8351    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400   -2.9766   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3760   -3.0099   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7375   -5.1758   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7393   -4.9723    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1801   -5.2574   -0.1970 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 33101  1  0
M  END


  Mrv1652303202019012D          

 33 32  0  0  0  0            999 V2000
   33.5664  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111  -11.1296    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3

> <INCHI_KEY>
SUJUOAZFECLBOA-UHFFFAOYSA-N

> <FORMULA>
C33H68

> <MOLECULAR_WEIGHT>
464.893

> <EXACT_MASS>
464.532102176

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
69.88610309626301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontane

> <ALOGPS_LOGP>
11.10

> <JCHEM_LOGP>
15.134491847666668

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
153.6352

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      62.657 -20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      61.324 -20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      59.990 -20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      58.656 -20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      57.323 -20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      55.989 -20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      54.655 -20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.322 -20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.988 -20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.654 -20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.321 -20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987 -20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.653 -20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.319 -20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.986 -20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.652 -20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.318 -20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.985 -20.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.651 -20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.317 -20.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.984 -20.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.650 -20.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.316 -20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      63.991 -20.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      65.325 -20.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      66.658 -20.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      67.992 -20.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      69.326 -20.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      70.659 -20.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      71.993 -20.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      73.327 -20.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      74.660 -20.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      75.994 -20.775   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

View in JSmol

Synonyms

Value	Source
CH3-[CH2]31-CH3	ChEBI
N-Tritriacontane	ChEBI

Chemical Formula

C₃₃H₆₈

Average Mass

464.8930 Da

Monoisotopic Mass

464.53210 Da

IUPAC Name

tritriacontane

Traditional Name

tritriacontane

CAS Registry Number

630-05-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3

InChI Key

SUJUOAZFECLBOA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aeonium urbicum	Plant	KNApSAcK
Antirrhinum majus	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Asparagus adscendens	LOTUS Database	35616633
Cannabis sativa	NULL	Not Available
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cassia fistula	Plant	KNApSAcK
Cecropia pachystachya	LOTUS Database	35616633
Cestrum nocturnum	LOTUS Database	35616633
Cryptostegia grandiflora	LOTUS Database	35616633
Cullen corylifolium	Plant	KNApSAcK
Cynomorium songaricum	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Echinacea angustifolia	LOTUS Database	35616633
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Erythrina stricta	Plant	KNApSAcK
Euphorbia piscatoria	LOTUS Database	35616633
Ficus macrophylla	LOTUS Database	35616633
Flemingia strobilifera	Plant	KNApSAcK
Hamamelis virginiana	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Isodon glutinosus	LOTUS Database	35616633
Markhamia zanzibarica	LOTUS Database	35616633
Nelumbo lutea	LOTUS Database	35616633
Pedalium murex	LOTUS Database	35616633
Piper betle	Plant	KNApSAcK
Plantago major	LOTUS Database	35616633
Plantago ovata	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Quercus glauca	Plant	KNApSAcK
Quercus myrsenaefolia	Plant	KNApSAcK
Quercus salicina	LOTUS Database	35616633
Quercus stenophylla Makino.	Plant	KNApSAcK
Rhodobryum roseum	LOTUS Database	35616633
Ruellia tuberosa	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Senna occidentalis	Plant	KNApSAcK
Senna siamea	Plant	KNApSAcK
Senna sophera	Plant	KNApSAcK
Sesbania grandiflora	LOTUS Database	35616633
Sida spinosa	Plant	KNApSAcK
Solanum argentinum	LOTUS Database	35616633
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Teucrium royleanum	LOTUS Database	35616633
Triticum aestivum	Plant	KNApSAcK
Vanilla madagascariensis	LOTUS Database	35616633
Zataria multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:9751 )
Hydrocarbons (LMFA11000590 )
an alkane (CPD-7950 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	11.1	ALOGPS
logP	15.13	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	153.64 m³·mol⁻¹	ChemAxon
Polarizability	69.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001484

KNApSAcK ID

C00001270

Chemspider ID

Not Available

KEGG Compound ID

C08393

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

12411

PDB ID

Not Available

ChEBI ID

9751

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tritriacontane (NP0044910)

MOL for NP0044910 (Tritriacontane)

3D MOL for NP0044910 (Tritriacontane)

3D SDF for NP0044910 (Tritriacontane)

3D-SDF for NP0044910 (Tritriacontane)

PDB for NP0044910 (Tritriacontane)

3D PDB for NP0044910 (Tritriacontane)

SMILES for NP0044910 (Tritriacontane)

INCHI for NP0044910 (Tritriacontane)

Structure for NP0044910 (Tritriacontane)

3D Structure for NP0044910 (Tritriacontane)