NP-MRD: Showing NP-Card for hexatriacontan-5-one (NP0275097)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 22:43:28 UTC

Updated at

2022-09-08 22:43:28 UTC

NP-MRD ID

NP0275097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hexatriacontan-5-one

Description

5-Hexatriacontanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Hexatriacontanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5-Hexatriacontanone has been detected, but not quantified in, fruits. hexatriacontan-5-one is found in Solanum torvum. This could make 5-hexatriacontanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305362D          

 37 36  0  0  0  0            999 V2000
   16.7211  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7275   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4355   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0131  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2986   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  6  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
M  END

     RDKit          3D

109108  0  0  0  0  0  0  0  0999 V2000
   -8.8220   -4.9814    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101   -4.1251    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4113   -3.2243    3.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -2.3104    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -1.3703    3.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.4861    2.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203    0.3422    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    1.2686    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9753    2.0691    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585    1.2075   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354    0.3640   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    1.3079   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    0.5483   -3.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    1.4982   -3.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    2.3700   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    3.3515   -3.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    2.6572   -4.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    3.5664   -5.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    4.5395   -4.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    4.1555   -3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    3.3576   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    3.2392   -1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.4591   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.0378   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.1964   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    0.2412   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -0.2458    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -0.0716    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -0.4859    2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -1.9297    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1773   -2.8576    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -2.6865    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -1.9276    3.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071   -3.5186    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458   -3.2185    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998   -3.5178    2.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785   -3.1085    2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2581   -5.8682    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1205   -5.3678    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2488   -4.3751    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -3.4948    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6757   -4.8251    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2793   -2.5860    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0527   -3.7447    4.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -2.9953    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8208   -1.8072    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4232   -1.9280    4.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6648   -0.7362    3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -1.0911    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    0.1731    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -0.3374    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1353    0.9812    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.9639    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    0.6477    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    2.8632   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8494    2.5792    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    0.6402   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9757    1.9078   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835   -0.4000   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0643   -0.1407   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251    1.9668   -2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.9472   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.1669   -3.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -0.0842   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    2.0539   -4.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.8537   -4.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266    1.7736   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    3.0029   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    3.9031   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    4.0643   -4.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855    1.8343   -3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    2.1026   -5.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.1562   -5.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.9787   -5.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    5.3701   -3.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    5.1448   -5.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.6344   -3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    5.1089   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.2946   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    3.8689   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    2.8369   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    4.2509   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    2.9737    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    2.5977    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    0.6074    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.8835   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    0.4635   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -0.8542   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.5121   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    1.1930   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -1.3140    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    0.2856    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    0.9914    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -0.6086    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113   -0.1705    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    0.1147    3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.1308    3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596   -2.1456    4.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790   -3.9009    2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123   -2.7668    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636   -4.5906    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -3.2602    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208   -3.7786    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966   -2.1183    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5184   -4.6249    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740   -3.0147    3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9992   -2.1531    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6006   -3.8476    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3944   -2.9845    3.9313 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  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 37107  1  0
 37108  1  0
 37109  1  0
M  END


  Mrv0541 05061305362D          

 37 36  0  0  0  0            999 V2000
   16.7211  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7275   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4355   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0131  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2986   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0092   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5815  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7249   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1539   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8684  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5828   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2973  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0118   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7262  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4407   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5841  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1552  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34  6  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0275097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3

> <INCHI_KEY>
ACHLEYSDMHROKR-UHFFFAOYSA-N

> <FORMULA>
C36H72O

> <MOLECULAR_WEIGHT>
520.9563

> <EXACT_MASS>
520.558316926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
76.012214726264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatriacontan-5-one

> <ALOGPS_LOGP>
11.01

> <JCHEM_LOGP>
15.288980117333335

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346980353100353

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
168.07960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexatriacontan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      31.213 -18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      77.891 -17.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.546 -17.902   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      76.558 -18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.880 -18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      75.224 -17.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.214 -17.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.547 -18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.881 -17.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.215 -18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.548 -17.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.882 -18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.216 -17.902   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.549 -18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.883 -17.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.217 -18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.551 -17.902   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.884 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.218 -17.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.552 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.885 -17.902   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.219 -18.672   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.553 -17.902   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.886 -18.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.220 -17.902   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.554 -18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      61.887 -17.902   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.221 -18.672   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.555 -17.902   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.888 -18.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      67.222 -17.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      68.556 -18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      69.889 -17.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      73.890 -18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      71.223 -18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      72.557 -17.902   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      72.557 -16.362   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   34                                                       
CONECT    7    5    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   24                                                       
CONECT   24   23   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   35                                                       
CONECT   34    6   36                                                       
CONECT   35   33   36                                                       
CONECT   36   34   35   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₇₂O

Average Mass

520.9563 Da

Monoisotopic Mass

520.55832 Da

IUPAC Name

hexatriacontan-5-one

Traditional Name

hexatriacontan-5-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC

InChI Identifier

InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3

InChI Key

ACHLEYSDMHROKR-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Solanum torvum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	11.01	ALOGPS
logP	15.29	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	168.08 m³·mol⁻¹	ChemAxon
Polarizability	76.01 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

HMDB0030937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002908

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129847814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hexatriacontan-5-one (NP0275097)

MOL for NP0275097 (hexatriacontan-5-one)

3D MOL for NP0275097 (hexatriacontan-5-one)

3D SDF for NP0275097 (hexatriacontan-5-one)

3D-SDF for NP0275097 (hexatriacontan-5-one)

PDB for NP0275097 (hexatriacontan-5-one)

3D PDB for NP0275097 (hexatriacontan-5-one)

SMILES for NP0275097 (hexatriacontan-5-one)

INCHI for NP0275097 (hexatriacontan-5-one)

Structure for NP0275097 (hexatriacontan-5-one)

3D Structure for NP0275097 (hexatriacontan-5-one)