MiMeDB: Showing metabocard for Montanic acid (MMDBc0057208)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 20:30:25 UTC

Update Date

2022-11-09 20:30:25 UTC

Metabolite ID

MMDBc0057208

Metabolite Identification

Common Name

Montanic acid

Description

Octacosanoic acid, also known as 1-octacosanoate or CH3-[CH2]26-COOH, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a small amount of articles have been published on Octacosanoic acid.

Structure

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


  Mrv1652304272018562D          

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8622    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    1.2375    0.0000 O   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
 23 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  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
  -10.3019    2.7289    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028    2.3820    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    1.7789    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    2.7758    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    2.3785    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.2815   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.1008   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -0.7063    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.7957    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.6144    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.6599    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2651    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.3289    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.0139    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.4213    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.3858   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.7471   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5117   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -3.7823   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.5266   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -1.6640   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.4540   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.7022   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.5184   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.8430    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.8459    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.0926    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    5.1517    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    4.9083    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    6.3683    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    2.2208   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567    2.3376    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    3.8239    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.6337    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689    3.3123    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4735    0.8303    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    1.5271    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    3.7300    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    3.0805   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.3120   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    2.2223    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.2515   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    1.5874   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.7407   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -0.3427   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.1265    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -1.7431    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2765    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.1978    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1415   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.6692    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.3887   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.6672    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.7623    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3136    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2396    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.8464    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -4.0633    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.2070    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1757   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.4980    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -4.3762   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.4125    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.6878   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.6657   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -4.4829   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.9711   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -4.4523   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -4.3378   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -2.8746   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0122   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.3599   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -1.3787   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.7430   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.0444   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.4987   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.1801   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0462   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0522    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.2487   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.6066    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    3.1219   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4797    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    3.7424    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    4.3757    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    6.9055    1.9684 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  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
M  END


  Mrv1652304272018562D          

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8622    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    1.2375    0.0000 O   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
 23 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  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057208

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

> <INCHI_KEY>
UTOPWMOLSKOLTQ-UHFFFAOYSA-N

> <FORMULA>
C28H56O2

> <MOLECULAR_WEIGHT>
424.743

> <EXACT_MASS>
424.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16843753931776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosanoic acid

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
11.591406757666666

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.2956

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
  -10.3019    2.7289    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028    2.3820    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    1.7789    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    2.7758    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    2.3785    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.2815   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.1008   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -0.7063    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.7957    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.6144    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.6599    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2651    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.3289    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.0139    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.4213    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.3858   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.7471   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5117   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -3.7823   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.5266   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -1.6640   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.4540   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.7022   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.5184   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.8430    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.8459    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.0926    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    5.1517    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    4.9083    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    6.3683    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    2.2208   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567    2.3376    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    3.8239    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.6337    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689    3.3123    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4735    0.8303    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    1.5271    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    3.7300    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    3.0805   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.3120   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    2.2223    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.2515   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    1.5874   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.7407   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -0.3427   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.1265    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -1.7431    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2765    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.1978    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1415   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.6692    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.3887   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.6672    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.7623    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3136    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2396    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.8464    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -4.0633    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.2070    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1757   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.4980    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -4.3762   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.4125    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.6878   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.6657   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -4.4829   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.9711   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -4.4523   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -4.3378   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -2.8746   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0122   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.3599   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -1.3787   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.7430   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.0444   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.4987   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.1801   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0462   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0522    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.2487   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.6066    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    3.1219   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4797    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    3.7424    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    4.3757    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    6.9055    1.9684 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  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.006   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.007   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.008   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.342   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.009   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.343   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.010   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      37.344   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      36.010   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0002348
HETATM    1  C1  UNL     1     -10.302   2.729   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.703   2.382   1.641  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.298   1.779   1.394  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.430   2.776   0.700  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.046   2.379   0.412  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.726   1.281  -0.489  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.178  -0.101  -0.236  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.771  -0.706   1.063  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.271  -0.796   1.270  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.591  -1.614   0.243  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.065  -1.660   0.488  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.759  -2.265   1.792  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.358  -2.329   2.243  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.652  -3.014   1.429  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.041  -2.421   0.139  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.095  -3.386  -0.478  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.486  -2.747  -1.783  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.481  -3.512  -2.582  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.786  -3.782  -1.940  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.560  -2.527  -1.535  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.858  -1.664  -2.698  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.659  -0.454  -2.564  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.310   0.702  -1.752  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.173   0.518  -0.294  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.897   1.843   0.427  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.984   2.846   0.256  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.559   4.093   1.047  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.569   5.152   0.946  1.00  0.00           C  
HETATM   29  O1  UNL     1       8.605   4.908   0.267  1.00  0.00           O  
HETATM   30  O2  UNL     1       7.429   6.368   1.549  1.00  0.00           O  
HETATM   31  H1  UNL     1      -9.782   2.221  -0.537  1.00  0.00           H  
HETATM   32  H2  UNL     1     -11.357   2.338   0.291  1.00  0.00           H  
HETATM   33  H3  UNL     1     -10.376   3.824   0.120  1.00  0.00           H  
HETATM   34  H4  UNL     1     -10.300   1.634   2.168  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.569   3.312   2.250  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.473   0.830   0.879  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.835   1.527   2.384  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.481   3.730   1.322  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.957   3.081  -0.266  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.531   3.312  -0.033  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.460   2.222   1.386  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.599   1.251  -0.621  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.063   1.587  -1.537  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.628  -0.741  -1.038  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.228  -0.343  -0.449  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.170  -0.126   1.913  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.163  -1.743   1.105  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.169  -1.277   2.289  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.814   0.198   1.380  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.684  -1.142  -0.752  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.936  -2.669   0.201  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.740  -2.389  -0.324  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.637  -0.667   0.358  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.343  -1.762   2.631  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.226  -3.314   1.807  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.045  -1.240   2.459  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.379  -2.846   3.260  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.269  -4.063   1.215  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.609  -3.207   2.006  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.329  -2.176  -0.612  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.670  -1.498   0.390  1.00  0.00           H  
HETATM   62  H32 UNL     1       1.660  -4.376  -0.582  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.909  -3.412   0.269  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.806  -1.688  -1.593  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.552  -2.666  -2.389  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.027  -4.483  -2.863  1.00  0.00           H  
HETATM   67  H37 UNL     1       3.639  -2.971  -3.539  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.372  -4.452  -2.580  1.00  0.00           H  
HETATM   69  H39 UNL     1       4.607  -4.338  -0.987  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.497  -2.875  -1.067  1.00  0.00           H  
HETATM   71  H41 UNL     1       4.862  -2.012  -0.848  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.318  -2.360  -3.486  1.00  0.00           H  
HETATM   73  H43 UNL     1       4.884  -1.379  -3.243  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.771  -0.743  -2.386  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.769  -0.044  -3.647  1.00  0.00           H  
HETATM   76  H46 UNL     1       7.096   1.499  -1.956  1.00  0.00           H  
HETATM   77  H47 UNL     1       5.378   1.180  -2.183  1.00  0.00           H  
HETATM   78  H48 UNL     1       5.217  -0.046  -0.090  1.00  0.00           H  
HETATM   79  H49 UNL     1       6.982  -0.052   0.150  1.00  0.00           H  
HETATM   80  H50 UNL     1       4.964   2.249  -0.003  1.00  0.00           H  
HETATM   81  H51 UNL     1       5.808   1.607   1.495  1.00  0.00           H  
HETATM   82  H52 UNL     1       7.208   3.122  -0.795  1.00  0.00           H  
HETATM   83  H53 UNL     1       7.946   2.480   0.722  1.00  0.00           H  
HETATM   84  H54 UNL     1       6.392   3.742   2.086  1.00  0.00           H  
HETATM   85  H55 UNL     1       5.553   4.376   0.636  1.00  0.00           H  
HETATM   86  H56 UNL     1       8.202   6.905   1.968  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   29   30
CONECT   30   86
END

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
  -10.3019    2.7289    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028    2.3820    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    1.7789    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    2.7758    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    2.3785    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.2815   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.1008   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -0.7063    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.7957    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.6144    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.6599    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2651    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.3289    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.0139    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.4213    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.3858   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.7471   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5117   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -3.7823   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.5266   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -1.6640   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.4540   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.7022   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.5184   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.8430    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.8459    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.0926    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    5.1517    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    4.9083    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    6.3683    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    2.2208   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567    2.3376    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    3.8239    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.6337    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689    3.3123    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4735    0.8303    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    1.5271    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    3.7300    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    3.0805   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.3120   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    2.2223    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.2515   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    1.5874   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.7407   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -0.3427   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.1265    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -1.7431    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2765    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.1978    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1415   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.6692    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.3887   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.6672    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.7623    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3136    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2396    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.8464    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -4.0633    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.2070    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1757   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.4980    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -4.3762   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.4125    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.6878   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.6657   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -4.4829   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.9711   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -4.4523   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -4.3378   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -2.8746   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0122   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.3599   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -1.3787   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.7430   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.0444   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.4987   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.1801   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0462   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0522    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.2487   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.6066    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    3.1219   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4797    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    3.7424    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    4.3757    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    6.9055    1.9684 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  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
M  END

Synonyms

Value	Source
1-Octacosanoic acid	ChEBI
CH3-[CH2]26-COOH	ChEBI
Montanic acid	ChEBI
N-Octacosanoic acid	ChEBI
N-Octaeicosanoic acid	ChEBI
Octacosancarbonsaeure	ChEBI
Octacosansaeure	ChEBI
Octacosoic acid	ChEBI
Octaeicosanoic acid	ChEBI
1-Octacosanoate	Generator
Montanate	Generator
N-Octacosanoate	Generator
N-Octaeicosanoate	Generator
Octacosoate	Generator
Octaeicosanoate	Generator
Octacosanoate	Generator
Octacosanoic acid, 1-2 calcium salt	MeSH, HMDB
Octacosanoic acid	MeSH

Molecular Formula

C₂₈H₅₆O₂

Average Mass

424.743

Monoisotopic Mass

424.428031036

IUPAC Name

octacosanoic acid

Traditional Name

octacosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

InChI Key

UTOPWMOLSKOLTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:31001 )
straight-chain saturated fatty acid (CHEBI:31001 )
Straight chain fatty acids (LMFA01010028 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.5e-05 g/L	ALOGPS
logP	10.11	ALOGPS
logP	11.59	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	60.17 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-015a-1900000000-58c72f07b64a0561338d	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-3900100000-34225aef9330c47437c0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-015a-1900000000-58c72f07b64a0561338d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-3900100000-34225aef9330c47437c0	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7970000000-c94a43bb5bc46c5071cc	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-1dbd0ba0052b40b0cb0c	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-004i-0020900000-38ac2a13b58f10f626f7	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-002b-0942700000-00dc2499f3a7191748fb	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00r2-8900000000-a826aa016c3aee7f3164	2012-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0002900000-5053554af4cc5fc39835	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-3449400000-423526b92fd641c6bf0f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-7974000000-400dfc77ba97ac62ae00	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0001900000-aaf485cd3e6ba2507319	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-1003900000-b15c91e2c70889b2f209	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-2b4dc4a33e559f550131	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-3002900000-b5c62f7b0c138068c4ba	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9027600000-dda5ed1ff49b80af804a	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-2badc125175359e5b85b	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-b9024a8d18f6acb5ce37	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1000900000-0508eeb1764771afaf8a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9001100000-51b30ca86b20536752de	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9200100000-a1e6c74a1e455906fd84	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0002348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007128

KNApSAcK ID

C00051638

Chemspider ID

10038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Montanic_acid

METLIN ID

6638

PubChem Compound

10470

PDB ID

Not Available

ChEBI ID

31001

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Montanic acid (MMDBc0057208)

MOL for #<Metabolite:0x00007fdb640bb958>

3D MOL for #<Metabolite:0x00007fdb640bb958>

3D SDF for #<Metabolite:0x00007fdb640bb958>

3D-SDF for #<Metabolite:0x00007fdb640bb958>

PDB for #<Metabolite:0x00007fdb640bb958>

3D PDB for #<Metabolite:0x00007fdb640bb958>

SMILES for #<Metabolite:0x00007fdb640bb958>

INCHI for #<Metabolite:0x00007fdb640bb958>

Structure for #<Metabolite:0x00007fdb640bb958>

3D Structure for #<Metabolite:0x00007fdb640bb958>