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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:43 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002230

Secondary Accession Numbers

HMDB02230

Metabolite Identification

Common Name

Nonacosanoic acid

Description

Nonacosanoic acid, also known as nonacosylate, 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 significant number of articles have been published on Nonacosanoic acid.

Structure

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

      
  Mrv1652301082023012D          

 31 30  0  0  0  0            999 V2000
   15.7730   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4875   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4903   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2048   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7758   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9193   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6338   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3468   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3481   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6324   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0627   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9179   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7773   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2033   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4917   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4889   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2062   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7744   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9206   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0599   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6352   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3455   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3497   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6309   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0641   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9165   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7786   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2020   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4932   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4875   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0002230
     RDKit          3D
Nonacosanoic acid
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.5524   -1.2278   -2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -1.2851   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -1.5432   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -2.7902   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -3.3264    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -2.6302    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229   -1.3188    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.6885    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6188    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4206    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.7064    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.6536    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.0503    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    2.0114    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    3.2608    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    4.2907    2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    3.6645    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.1945    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    2.6032    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    2.1059   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.0623   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.1784   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.1814    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -1.9008   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -1.1520   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9698   -0.5290   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -1.5797    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4482   -2.5745   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4497   -2.0280   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7314   -0.8119   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1291   -2.9048   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397   -0.8729   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -2.1677   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -0.4051   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -0.2957   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.0140   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   -1.4650   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -0.5975   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.6316   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   -2.7563    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -4.3687    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -3.5821   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -3.3158    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -2.5680    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -1.5157   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -0.5629    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.4112    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -0.5795    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.4037   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.2341    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    2.3725    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.6885    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.2609    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.5397   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.5722    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.9040    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9217    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.0733    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    1.5148    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.2140    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    3.0015    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    3.8011    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    4.4694    3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    5.2224    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.8772    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    4.4677    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.4487    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.0678    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    1.8256    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360    3.4516    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0399   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    1.9867   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    0.8849   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    1.6038   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.7579   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.0981    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.8475    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.0262    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -2.7674   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.4098   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -0.4293   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -1.9331   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.0755    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    0.0660   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388   -1.0058    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -2.0806    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0013   -3.2663   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -3.2557   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6666   -3.6685   -2.9685 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  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
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  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
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 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 31 89  1  0
M  END

      
  Mrv1652301082023012D          

 31 30  0  0  0  0            999 V2000
   15.7730   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4875   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4903   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2048   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7758   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9193   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6338   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3468   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3481   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6324   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0627   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9179   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7773   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2033   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4917   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4889   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2062   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7744   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9206   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0599   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6352   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3455   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3497   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6309   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0641   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9165   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7786   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2020   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4932   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4875   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002230

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H58O2/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)31/h2-28H2,1H3,(H,30,31)

> <INCHI_KEY>
IHEJEKZAKSNRLY-UHFFFAOYSA-N

> <FORMULA>
C29H58O2

> <MOLECULAR_WEIGHT>
438.7696

> <EXACT_MASS>
438.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.27113295725526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosanoic acid

> <ALOGPS_LOGP>
10.21

> <JCHEM_LOGP>
12.035975422666667

> <ALOGPS_LOGS>
-7.49

> <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>
136.8966

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002230
     RDKit          3D
Nonacosanoic acid
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.5524   -1.2278   -2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -1.2851   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -1.5432   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -2.7902   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -3.3264    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -2.6302    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229   -1.3188    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.6885    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6188    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4206    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.7064    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.6536    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.0503    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    2.0114    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    3.2608    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    4.2907    2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    3.6645    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.1945    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    2.6032    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    2.1059   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.0623   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.1784   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.1814    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -1.9008   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -1.1520   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9698   -0.5290   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -1.5797    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4482   -2.5745   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4497   -2.0280   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7314   -0.8119   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1291   -2.9048   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397   -0.8729   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -2.1677   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -0.4051   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -0.2957   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.0140   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   -1.4650   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -0.5975   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.6316   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   -2.7563    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -4.3687    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -3.5821   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -3.3158    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -2.5680    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -1.5157   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -0.5629    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.4112    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -0.5795    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.4037   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.2341    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    2.3725    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.6885    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.2609    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.5397   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.5722    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.9040    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9217    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.0733    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    1.5148    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.2140    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    3.0015    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    3.8011    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    4.4694    3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    5.2224    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.8772    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    4.4677    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.4487    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.0678    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    1.8256    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360    3.4516    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0399   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    1.9867   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    0.8849   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    1.6038   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.7579   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.0981    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.8475    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.0262    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -2.7674   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.4098   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -0.4293   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -1.9331   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.0755    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    0.0660   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388   -1.0058    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -2.0806    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0013   -3.2663   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -3.2557   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6666   -3.6685   -2.9685 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  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 31 89  1  0
M  END

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0      29.443  -9.460   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      30.777  -7.150   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      49.449  -8.690   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      50.782  -9.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.115  -9.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.116  -8.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.781  -8.690   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.450  -9.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.447  -9.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.783  -8.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.114  -8.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.117  -9.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.780  -9.460   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.451  -8.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.446  -8.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.785  -9.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.113  -9.460   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.118  -8.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.779  -8.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.452  -9.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.445  -9.460   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      62.786  -8.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.112  -8.690   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      64.119  -9.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.778  -9.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.453  -8.690   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.444  -8.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.787  -9.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.110  -9.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.121  -8.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.777  -8.690   0.000  0.00  0.00           C+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28                                                            
CONECT   31    1    2   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0002230
HETATM    1  C1  UNL     1       8.552  -1.228  -2.708  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.895  -1.285  -2.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.062  -1.543  -0.660  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.639  -2.790  -0.042  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.290  -3.326   0.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.198  -2.630   0.739  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.823  -1.319   0.175  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.663  -0.689   0.991  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.382   0.619   0.318  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.287   1.421   0.949  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.957   0.706   0.981  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.959   1.654   1.636  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.599   1.050   1.727  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.353   2.011   2.383  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.441   3.261   1.570  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.407   4.291   2.141  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.774   3.665   2.211  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.289   3.194   0.861  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.655   2.603   1.050  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.210   2.106  -0.291  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.371   1.062  -0.914  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.085  -0.178  -0.233  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.027  -1.181   0.215  1.00  0.00           C  
HETATM   24  C24 UNL     1      -5.885  -1.901  -0.765  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.903  -1.152  -1.523  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.970  -0.529  -0.643  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.742  -1.580   0.130  1.00  0.00           C  
HETATM   28  C28 UNL     1      -9.448  -2.574  -0.724  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.450  -2.028  -1.636  1.00  0.00           C  
HETATM   30  O1  UNL     1     -10.731  -0.812  -1.709  1.00  0.00           O  
HETATM   31  O2  UNL     1     -11.129  -2.905  -2.470  1.00  0.00           O  
HETATM   32  H1  UNL     1       8.740  -0.873  -3.794  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.990  -2.168  -2.743  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.919  -0.405  -2.257  1.00  0.00           H  
HETATM   35  H4  UNL     1      10.419  -0.296  -2.330  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.500  -2.014  -2.733  1.00  0.00           H  
HETATM   37  H6  UNL     1      11.225  -1.465  -0.439  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.758  -0.597  -0.106  1.00  0.00           H  
HETATM   39  H8  UNL     1      10.305  -3.632  -0.507  1.00  0.00           H  
HETATM   40  H9  UNL     1      10.038  -2.756   1.069  1.00  0.00           H  
HETATM   41  H10 UNL     1       8.334  -4.369   0.555  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.917  -3.582  -1.005  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.285  -3.316   0.690  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.392  -2.568   1.855  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.361  -1.516  -0.834  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.589  -0.563   0.153  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.836  -1.411   0.940  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.072  -0.579   2.015  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.141   0.404  -0.743  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.318   1.234   0.404  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.182   2.372   0.391  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.634   1.688   1.980  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.000  -0.261   1.485  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.629   0.540  -0.064  1.00  0.00           H  
HETATM   55  H24 UNL     1       2.007   2.572   1.024  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.315   1.904   2.649  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.217   0.922   0.669  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.597   0.073   2.247  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.345   1.515   2.510  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.011   2.214   3.435  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.653   3.002   0.520  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.546   3.801   1.529  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.106   4.469   3.211  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.382   5.222   1.576  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.759   2.877   2.975  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.488   4.468   2.576  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.567   2.449   0.441  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.264   4.068   0.183  1.00  0.00           H  
HETATM   69  H38 UNL     1      -4.627   1.826   1.808  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.336   3.452   1.335  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.062   3.040  -0.942  1.00  0.00           H  
HETATM   72  H41 UNL     1      -6.286   1.987  -0.300  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.759   0.885  -1.955  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.381   1.604  -1.170  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.273  -0.758  -0.824  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.441   0.098   0.689  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.720  -0.847   1.039  1.00  0.00           H  
HETATM   78  H47 UNL     1      -4.464  -2.026   0.756  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.348  -2.767  -0.216  1.00  0.00           H  
HETATM   80  H49 UNL     1      -5.165  -2.410  -1.483  1.00  0.00           H  
HETATM   81  H50 UNL     1      -6.574  -0.429  -2.249  1.00  0.00           H  
HETATM   82  H51 UNL     1      -7.479  -1.933  -2.130  1.00  0.00           H  
HETATM   83  H52 UNL     1      -7.458   0.075   0.116  1.00  0.00           H  
HETATM   84  H53 UNL     1      -8.638   0.066  -1.255  1.00  0.00           H  
HETATM   85  H54 UNL     1      -9.539  -1.006   0.683  1.00  0.00           H  
HETATM   86  H55 UNL     1      -8.148  -2.081   0.895  1.00  0.00           H  
HETATM   87  H56 UNL     1     -10.001  -3.266  -0.022  1.00  0.00           H  
HETATM   88  H57 UNL     1      -8.760  -3.256  -1.274  1.00  0.00           H  
HETATM   89  H58 UNL     1     -10.667  -3.669  -2.969  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   30   31
CONECT   31   89
END

HMDB0002230
     RDKit          3D
Nonacosanoic acid
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.5524   -1.2278   -2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951   -1.2851   -2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -1.5432   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -2.7902   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902   -3.3264    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -2.6302    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229   -1.3188    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -0.6885    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.6188    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4206    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    0.7064    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    1.6536    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.0503    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    2.0114    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    3.2608    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    4.2907    2.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    3.6645    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    3.1945    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    2.6032    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    2.1059   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.0623   -0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.1784   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -1.1814    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -1.9008   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9031   -1.1520   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9698   -0.5290   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7416   -1.5797    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4482   -2.5745   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4497   -2.0280   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7314   -0.8119   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1291   -2.9048   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7397   -0.8729   -3.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -2.1677   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195   -0.4051   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -0.2957   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.0140   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   -1.4650   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -0.5975   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -3.6316   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375   -2.7563    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -4.3687    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -3.5821   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -3.3158    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -2.5680    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -1.5157   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -0.5629    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.4112    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -0.5795    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.4037   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.2341    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    2.3725    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.6885    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.2609    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    0.5397   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.5722    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.9040    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.9217    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    0.0733    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    1.5148    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    2.2140    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    3.0015    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    3.8011    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    4.4694    3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    5.2224    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587    2.8772    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    4.4677    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.4487    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    4.0678    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    1.8256    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360    3.4516    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0399   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    1.9867   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    0.8849   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    1.6038   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -0.7579   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.0981    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.8475    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.0262    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476   -2.7674   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.4098   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -0.4293   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -1.9331   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585    0.0755    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    0.0660   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5388   -1.0058    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -2.0806    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0013   -3.2663   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -3.2557   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6666   -3.6685   -2.9685 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  2  0
 29 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 31 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nonacosylic acid	ChEBI
Nonacosylate	Generator
Nonacosanoate	Generator
N-Nonacosanoate	HMDB
N-Nonacosanoic acid	HMDB

Chemical Formula

C₂₉H₅₈O₂

Average Molecular Weight

438.7696

Monoisotopic Molecular Weight

438.4436811

IUPAC Name

nonacosanoic acid

Traditional Name

nonacosanoic acid

CAS Registry Number

4250-38-8

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C29H58O2/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)31/h2-28H2,1H3,(H,30,31)

InChI Key

IHEJEKZAKSNRLY-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:84867 )
straight-chain saturated fatty acid (CHEBI:84867 )
Straight chain fatty acids (LMFA01010029 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002230)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002230)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002230)

Source

Endogenous

Endogenous (HMDB: HMDB0002230)

Plant

Plant (HMDB: HMDB0002230)

Animal

Animal (HMDB: HMDB0002230)

Exogenous

Food

Food (HMDB: HMDB0002230)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Exogenous (HMDB: HMDB0002230)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002230)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002230)

Lipid metabolism pathway (HMDB: HMDB0002230)

Cellular process

Cell signaling (HMDB: HMDB0002230)

Biochemical process

Lipid transport (HMDB: HMDB0002230)

Role

Biological role

Energy source (HMDB: HMDB0002230)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002230)

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	10.21	ALOGPS
logP	12.04	ChemAxon
logS	-7.5	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	27	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	62.27 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.248	31661259
DarkChem	[M-H]-	221.09	31661259
DeepCCS	[M+H]+	210.964	30932474
DeepCCS	[M-H]-	208.414	30932474
DeepCCS	[M-2H]-	241.616	30932474
DeepCCS	[M+Na]+	217.307	30932474
AllCCS	[M+H]+	234.9	32859911
AllCCS	[M+H-H2O]+	233.1	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	237.0	32859911
AllCCS	[M-H]-	214.5	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.27 minutes	32390414
Predicted by Siyang on May 30, 2022	38.0194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4598.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1120.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	414.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	565.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	873.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1602.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1554.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3555.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	922.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2915.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1359.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	799.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1176.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	896.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4517.0	Standard polar	33892256
Nonacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3182.9	Standard non polar	33892256
Nonacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3266.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nonacosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3327.3	Semi standard non polar	33892256
Nonacosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3595.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonacosanoic acid GC-MS (1 TMS)	splash10-0159-3900000000-edc85c08e3db69a53902	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonacosanoic acid GC-MS (Non-derivatized)	splash10-0159-3900000000-edc85c08e3db69a53902	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7970000000-4da023c557c817a70546	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonacosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-ff0c6a1a74bb69140469	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 10V, Positive-QTOF	splash10-0079-0002900000-6b61d4a3ade33aadc354	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 20V, Positive-QTOF	splash10-002f-3339200000-c9d6bc9d3d6336b90384	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 40V, Positive-QTOF	splash10-002f-5693000000-87179c4ddde80c1e1d01	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 10V, Negative-QTOF	splash10-000i-0001900000-3303a0aa838e02898d18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 20V, Negative-QTOF	splash10-000l-1005900000-99f318a11601259e1c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 40V, Negative-QTOF	splash10-052f-9113000000-8ac9e81734debc5cd78b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 10V, Positive-QTOF	splash10-0079-2001900000-393f1583aea66412b18b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 20V, Positive-QTOF	splash10-00di-9016800000-e198a2443eb654c07768	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-c4f5939009867689e8c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 10V, Negative-QTOF	splash10-000i-0000900000-0ae83a0e33fcbe5f48f4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 20V, Negative-QTOF	splash10-00kr-1000900000-a926d1a968471e29c61c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonacosanoic acid 40V, Negative-QTOF	splash10-0006-9001100000-499437cb2d04f1cc0026	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine Nonacosanoylcarnitine		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007126

KNApSAcK ID

C00037560

Chemspider ID

19071

KEGG Compound ID

Not Available

BioCyc ID

CPD-8510

BiGG ID

Not Available

Wikipedia Link

Nonacosylic_acid

METLIN ID

4214

PubChem Compound

20245

PDB ID

Not Available

ChEBI ID

84867

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Buchta, Emil; Huhn, Christian. Synthesis of long-chain carboxylic acids using vinyl carbalkoxy-alkyl ketones. VI. Arachic acid and nonacosanoic acid. Justus Liebigs Annalen der Chemie (1965), 687 161-0.

Material Safety Data Sheet (MSDS)

Not Available

General References

Wilson R, Sargent JR: Lipid and fatty acid composition of brain tissue from adrenoleukodystrophy patients. J Neurochem. 1993 Jul;61(1):290-7. [PubMed:8515276 ]
Nordstrom KM, Labows JN, McGinley KJ, Leyden JJ: Characterization of wax esters, triglycerides, and free fatty acids of follicular casts. J Invest Dermatol. 1986 Jun;86(6):700-5. [PubMed:2940302 ]
Hamanaka S, Hara M, Nishio H, Otsuka F, Suzuki A, Uchida Y: Human epidermal glucosylceramides are major precursors of stratum corneum ceramides. J Invest Dermatol. 2002 Aug;119(2):416-23. [PubMed:12190865 ]

Showing metabocard for Nonacosanoic acid (HMDB0002230)

MOL for HMDB0002230 (Nonacosanoic acid)

3D MOL for HMDB0002230 (Nonacosanoic acid)

3D SDF for HMDB0002230 (Nonacosanoic acid)

3D-SDF for HMDB0002230 (Nonacosanoic acid)

PDB for HMDB0002230 (Nonacosanoic acid)

3D PDB for HMDB0002230 (Nonacosanoic acid)

SMILES for HMDB0002230 (Nonacosanoic acid)

INCHI for HMDB0002230 (Nonacosanoic acid)

Structure for HMDB0002230 (Nonacosanoic acid)

3D Structure for HMDB0002230 (Nonacosanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra