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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:19 UTC

Update Date

2021-09-26 23:00:53 UTC

HMDB ID

HMDB0249815

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceramide AP

Description

Ceramide AP belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid. Based on a literature review a significant number of articles have been published on Ceramide AP. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceramide ap is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceramide AP is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112108422D          

 42 41  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   13.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    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  2  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END

HMDB0249815
     RDKit          3D
Ceramide AP
115114  0  0  0  0  0  0  0  0999 V2000
    8.3915   -4.7373    4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -4.8696    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -3.8103    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.4946    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -1.2391    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116   -0.8701    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -1.6517   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -1.1056   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482    0.2892   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    0.6223   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.2046   -3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0874   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.0270   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.8302   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.2816   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.2472   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3065    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.1087    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.9702   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    4.9649   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.6562   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    4.4547   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    5.6486   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    5.2919    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.6187   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    2.3967   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    3.3520   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.6351    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    4.4618   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    4.4681   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    3.6391   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    2.2129   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.1599   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815   -0.2427   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054   -0.4911    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -1.8612    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.9071    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603   -3.1440    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1043   -4.4545    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -5.0808    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -5.2644    2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -5.9154    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -4.4440    4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636   -3.9484    4.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -5.7245    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -4.5944    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -5.8935    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -3.9794    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -3.9932    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.4572    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684   -2.4422    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.4016    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -1.1856    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457   -0.8502    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    0.2367    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -1.4336   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.7256   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -1.1686   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -1.8291   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.6462   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.9672   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    0.5436   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.7081   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.2911   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.2109   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -0.4570   -4.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    1.1809   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.1113   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.1026   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.6570   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.5127   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.5329   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    2.4987   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    4.2721   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.9639    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    4.0142    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.1299    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4220    4.8602   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    5.9910   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    6.5189   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    4.5926    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.1310   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.8671   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.5523   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    1.7234   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    5.4928   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    4.5974   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    5.5832   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6189    4.1450    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041    3.8980   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    1.9256   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.0300    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3216   -1.0562    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   -1.6323   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3810   -5.1289    2.5477 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
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  9 10  1  0
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 17 19  1  0
 19 20  2  0
 19 21  1  0
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  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 18 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
M  END

  Mrv1652309112108422D          

 42 41  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   13.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   10.6065    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  2  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 24 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249815

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)

> <INCHI_KEY>
BBAFBDLICMHBNU-UHFFFAOYSA-N

> <FORMULA>
C36H73NO5

> <MOLECULAR_WEIGHT>
599.982

> <EXACT_MASS>
599.548874455

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.59055783484281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)octadecanamide

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
10.01453714266667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
176.86880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)octadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249815
     RDKit          3D
Ceramide AP
115114  0  0  0  0  0  0  0  0999 V2000
    8.3915   -4.7373    4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -4.8696    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -3.8103    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.4946    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -1.2391    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116   -0.8701    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -1.6517   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -1.1056   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482    0.2892   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    0.6223   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.2046   -3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0874   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.0270   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.8302   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.2816   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.2472   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3065    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.1087    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.9702   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    4.9649   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.6562   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    4.4547   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    5.6486   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    5.2919    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.6187   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    2.3967   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    3.3520   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.6351    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    4.4618   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    4.4681   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    3.6391   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    2.2129   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.1599   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815   -0.2427   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054   -0.4911    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -1.8612    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.9071    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603   -3.1440    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1043   -4.4545    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -5.0808    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -5.2644    2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -5.9154    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -4.4440    4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636   -3.9484    4.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -5.7245    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -4.5944    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -5.8935    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -3.9794    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -3.9932    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.4572    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684   -2.4422    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.4016    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -1.1856    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457   -0.8502    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    0.2367    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -1.4336   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.7256   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -1.1686   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -1.8291   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.6462   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.9672   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    0.5436   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.7081   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.2911   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.2109   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -0.4570   -4.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    1.1809   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.1113   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.1026   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.6570   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.5127   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.5329   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    2.4987   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    4.2721   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.9639    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    4.0142    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.1299    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.8917    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.8602   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    5.9910   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    6.5189   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    4.5926    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.1310   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.8671   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.5523   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    1.7234   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    5.4928   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    4.5974   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    5.5832   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    4.3082    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189    4.1450    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041    3.8980   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    1.9256   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.0300    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    1.0666   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    1.3198   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -0.9303   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889   -0.2274   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.5528    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    0.2188    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -2.6497    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2771   -1.8754    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216   -1.0562    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   -1.6323   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446   -3.2026    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5738   -2.9906    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9208   -5.2193    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1816   -4.3834   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9389   -6.1846    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395   -4.7777    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4088   -4.2405    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514   -5.7903    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -6.2520    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -6.7950    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -5.1289    2.5477 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
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
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 14 71  1  0
 15 72  1  0
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 21 78  1  0
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 28 86  1  0
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 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      56.965  23.649   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      58.299  21.339   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.633  23.649   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      60.966  24.419   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      62.300  23.649   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      60.966  19.799   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      55.632  19.799   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   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   41                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   25                                                            
CONECT   41   24                                                            
CONECT   42   17                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0249815
HETATM    1  C1  UNL     1       8.391  -4.737   4.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.882  -4.870   2.980  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.234  -3.810   2.064  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.619  -2.495   2.615  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.127  -1.239   2.023  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.412  -0.870   0.629  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.848  -1.652  -0.490  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.361  -1.106  -1.805  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.048   0.289  -2.132  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.553   0.622  -2.244  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.890  -0.205  -3.266  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.499   0.087  -3.579  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.424  -0.027  -2.609  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.408   0.830  -1.380  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.508   2.282  -1.733  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.538   3.247  -0.603  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.269   3.306   0.218  1.00  0.00           C  
HETATM   18  O1  UNL     1       1.978   2.109   0.779  1.00  0.00           O  
HETATM   19  C18 UNL     1       1.198   3.970  -0.541  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.539   4.965  -1.304  1.00  0.00           O  
HETATM   21  N1  UNL     1      -0.147   3.656  -0.534  1.00  0.00           N  
HETATM   22  C19 UNL     1      -1.088   4.455  -1.399  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.357   5.649  -0.504  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.894   5.292   0.731  1.00  0.00           O  
HETATM   25  C21 UNL     1      -2.179   3.619  -1.829  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.725   2.397  -2.408  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.379   3.352  -0.991  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.179   2.635   0.152  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.354   4.462  -0.970  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.599   4.468  -0.223  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.767   3.639  -0.402  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.945   2.213  -0.192  1.00  0.00           C  
HETATM   33  C27 UNL     1      -6.202   1.160  -0.895  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.781  -0.243  -0.557  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.705  -0.491   0.894  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.320  -1.861   1.271  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.745  -1.907   0.884  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.460  -3.144   1.242  1.00  0.00           C  
HETATM   39  C33 UNL     1      -9.104  -4.454   0.698  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.795  -5.081   0.955  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.491  -5.264   2.427  1.00  0.00           C  
HETATM   42  C36 UNL     1      -6.162  -5.915   2.634  1.00  0.00           C  
HETATM   43  H1  UNL     1       7.325  -4.444   4.429  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.964  -3.948   4.952  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.523  -5.725   4.915  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.981  -4.594   2.935  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.694  -5.894   2.609  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.732  -3.979   1.074  1.00  0.00           H  
HETATM   49  H7  UNL     1       7.159  -3.993   2.061  1.00  0.00           H  
HETATM   50  H8  UNL     1       8.335  -2.457   3.719  1.00  0.00           H  
HETATM   51  H9  UNL     1       9.768  -2.442   2.604  1.00  0.00           H  
HETATM   52  H10 UNL     1       8.526  -0.402   2.682  1.00  0.00           H  
HETATM   53  H11 UNL     1       7.010  -1.186   2.252  1.00  0.00           H  
HETATM   54  H12 UNL     1       9.546  -0.850   0.510  1.00  0.00           H  
HETATM   55  H13 UNL     1       8.139   0.237   0.488  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.726  -1.434  -0.527  1.00  0.00           H  
HETATM   57  H15 UNL     1       8.015  -2.726  -0.469  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.498  -1.169  -1.702  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.162  -1.829  -2.638  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.574   0.646  -3.063  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.449   0.967  -1.331  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.094   0.544  -1.263  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.539   1.708  -2.552  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.921  -1.291  -2.877  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.498  -0.211  -4.238  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.192  -0.457  -4.564  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.475   1.181  -4.000  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.414   0.111  -3.161  1.00  0.00           H  
HETATM   69  H27 UNL     1       3.313  -1.103  -2.214  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.380   0.657  -0.862  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.136   0.513  -0.651  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.583   2.533  -2.375  1.00  0.00           H  
HETATM   73  H31 UNL     1       4.339   2.499  -2.452  1.00  0.00           H  
HETATM   74  H32 UNL     1       3.788   4.272  -1.015  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.342   2.964   0.149  1.00  0.00           H  
HETATM   76  H34 UNL     1       2.573   4.014   1.094  1.00  0.00           H  
HETATM   77  H35 UNL     1       1.376   2.130   1.550  1.00  0.00           H  
HETATM   78  H36 UNL     1      -0.532   2.892   0.042  1.00  0.00           H  
HETATM   79  H37 UNL     1      -0.422   4.860  -2.200  1.00  0.00           H  
HETATM   80  H38 UNL     1      -0.296   5.991  -0.223  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.777   6.519  -0.978  1.00  0.00           H  
HETATM   82  H40 UNL     1      -1.384   4.593   1.179  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.624   4.131  -2.774  1.00  0.00           H  
HETATM   84  H42 UNL     1      -2.546   1.867  -2.671  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.931   2.552  -1.673  1.00  0.00           H  
HETATM   86  H44 UNL     1      -2.914   1.723  -0.037  1.00  0.00           H  
HETATM   87  H45 UNL     1      -3.836   5.493  -0.917  1.00  0.00           H  
HETATM   88  H46 UNL     1      -4.722   4.597  -2.100  1.00  0.00           H  
HETATM   89  H47 UNL     1      -5.942   5.583  -0.192  1.00  0.00           H  
HETATM   90  H48 UNL     1      -5.308   4.308   0.918  1.00  0.00           H  
HETATM   91  H49 UNL     1      -7.619   4.145   0.249  1.00  0.00           H  
HETATM   92  H50 UNL     1      -7.204   3.898  -1.491  1.00  0.00           H  
HETATM   93  H51 UNL     1      -8.061   1.926  -0.214  1.00  0.00           H  
HETATM   94  H52 UNL     1      -6.720   2.030   0.944  1.00  0.00           H  
HETATM   95  H53 UNL     1      -5.172   1.067  -0.469  1.00  0.00           H  
HETATM   96  H54 UNL     1      -6.116   1.320  -1.962  1.00  0.00           H  
HETATM   97  H55 UNL     1      -6.154  -0.930  -1.170  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.789  -0.227  -1.008  1.00  0.00           H  
HETATM   99  H57 UNL     1      -5.650  -0.553   1.222  1.00  0.00           H  
HETATM  100  H58 UNL     1      -7.232   0.219   1.530  1.00  0.00           H  
HETATM  101  H59 UNL     1      -6.657  -2.650   0.922  1.00  0.00           H  
HETATM  102  H60 UNL     1      -7.277  -1.875   2.399  1.00  0.00           H  
HETATM  103  H61 UNL     1      -9.322  -1.056   1.402  1.00  0.00           H  
HETATM  104  H62 UNL     1      -8.910  -1.632  -0.201  1.00  0.00           H  
HETATM  105  H63 UNL     1      -9.545  -3.203   2.382  1.00  0.00           H  
HETATM  106  H64 UNL     1     -10.574  -2.991   0.965  1.00  0.00           H  
HETATM  107  H65 UNL     1      -9.921  -5.219   0.904  1.00  0.00           H  
HETATM  108  H66 UNL     1      -9.182  -4.383  -0.451  1.00  0.00           H  
HETATM  109  H67 UNL     1      -7.939  -6.185   0.601  1.00  0.00           H  
HETATM  110  H68 UNL     1      -6.939  -4.778   0.337  1.00  0.00           H  
HETATM  111  H69 UNL     1      -7.409  -4.241   2.898  1.00  0.00           H  
HETATM  112  H70 UNL     1      -8.351  -5.790   2.876  1.00  0.00           H  
HETATM  113  H71 UNL     1      -6.124  -6.252   3.716  1.00  0.00           H  
HETATM  114  H72 UNL     1      -5.957  -6.795   2.024  1.00  0.00           H  
HETATM  115  H73 UNL     1      -5.381  -5.129   2.548  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   20   21
CONECT   21   22   78
CONECT   22   23   25   79
CONECT   23   24   80   81
CONECT   24   82
CONECT   25   26   27   83
CONECT   26   84
CONECT   27   28   29   85
CONECT   28   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42  113  114  115
END

HMDB0249815
     RDKit          3D
Ceramide AP
115114  0  0  0  0  0  0  0  0999 V2000
    8.3915   -4.7373    4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -4.8696    2.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -3.8103    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   -2.4946    2.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273   -1.2391    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116   -0.8701    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -1.6517   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605   -1.1056   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482    0.2892   -2.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    0.6223   -2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.2046   -3.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.0874   -3.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -0.0270   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.8302   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    2.2816   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.2472   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3065    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    2.1087    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    3.9702   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    4.9649   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    3.6562   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    4.4547   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    5.6486   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    5.2919    0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.6187   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    2.3967   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    3.3520   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.6351    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    4.4618   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    4.4681   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666    3.6391   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    2.2129   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018    1.1599   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7815   -0.2427   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054   -0.4911    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -1.8612    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450   -1.9071    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4603   -3.1440    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1043   -4.4545    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7955   -5.0808    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -5.2644    2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -5.9154    2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -4.4440    4.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636   -3.9484    4.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -5.7245    4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -4.5944    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937   -5.8935    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -3.9794    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -3.9932    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.4572    3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684   -2.4422    2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.4016    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -1.1856    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457   -0.8502    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392    0.2367    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -1.4336   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.7256   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4978   -1.1686   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -1.8291   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.6462   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.9672   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    0.5436   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.7081   -2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.2911   -2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.2109   -4.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922   -0.4570   -4.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    1.1809   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    0.1113   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.1026   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805    0.6570   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    0.5127   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.5329   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    2.4987   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    4.2721   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    2.9639    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    4.0142    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.1299    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.8917    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.8602   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    5.9910   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    6.5189   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    4.5926    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.1310   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    1.8671   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307    2.5523   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143    1.7234   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    5.4928   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221    4.5974   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    5.5832   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    4.3082    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189    4.1450    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2041    3.8980   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    1.9256   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.0300    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    1.0666   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    1.3198   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1542   -0.9303   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7889   -0.2274   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.5528    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    0.2188    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6575   -2.6497    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2771   -1.8754    2.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216   -1.0562    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   -1.6323   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446   -3.2026    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5738   -2.9906    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9208   -5.2193    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1816   -4.3834   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9389   -6.1846    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395   -4.7777    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4088   -4.2405    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514   -5.7903    2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -6.2520    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -6.7950    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -5.1289    2.5477 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
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 42115  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)octadecanimidate	HMDB

Chemical Formula

C₃₆H₇₃NO₅

Average Molecular Weight

599.982

Monoisotopic Molecular Weight

599.548874455

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)octadecanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)octadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)

InChI Key

BBAFBDLICMHBNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

Long-chain ceramide
N-acyl-4-hydroxysphinganine
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a plant ceramide V (CPD-8453 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249815)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	8.36	ALOGPS
logP	10.01	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	176.87 m³·mol⁻¹	ChemAxon
Polarizability	79.59 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
DeepCCS	[M+H]+	251.961	30932474
DeepCCS	[M-H]-	249.335	30932474
DeepCCS	[M-2H]-	283.893	30932474
DeepCCS	[M+Na]+	259.123	30932474
AllCCS	[M+H]+	270.5	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	270.9	32859911
AllCCS	[M+Na]+	271.0	32859911
AllCCS	[M-H]-	255.7	32859911
AllCCS	[M+Na-2H]-	258.5	32859911
AllCCS	[M+HCOO]-	261.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceramide AP	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3500.4	Standard polar	33892256
Ceramide AP	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3687.8	Standard non polar	33892256
Ceramide AP	CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	4617.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceramide AP GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	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 - Ceramide AP 10V, Positive-QTOF	splash10-0udi-5017029000-f9ba6f853f0c6999fed8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceramide AP 20V, Positive-QTOF	splash10-0zfu-9224121000-d6f0535f464a659c1f28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceramide AP 40V, Positive-QTOF	splash10-0a4l-9111000000-f7eceeab694efc341a77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceramide AP 10V, Negative-QTOF	splash10-0002-0000090000-45994f5875b25447410a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceramide AP 20V, Negative-QTOF	splash10-0005-3088090000-f94639569b0e147efa31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceramide AP 40V, Negative-QTOF	splash10-052u-9145000000-c07420bb1d88d19c0db7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8070613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9894945

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ceramide AP (HMDB0249815)

MOL for HMDB0249815 (Ceramide AP)

3D MOL for HMDB0249815 (Ceramide AP)

3D SDF for HMDB0249815 (Ceramide AP)

3D-SDF for HMDB0249815 (Ceramide AP)

PDB for HMDB0249815 (Ceramide AP)

3D PDB for HMDB0249815 (Ceramide AP)

SMILES for HMDB0249815 (Ceramide AP)

INCHI for HMDB0249815 (Ceramide AP)

Structure for HMDB0249815 (Ceramide AP)

3D Structure for HMDB0249815 (Ceramide AP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra