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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:13 UTC

Update Date

2021-09-26 23:00:26 UTC

HMDB ID

HMDB0249508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

C16-Ceramide

Description

N-Palmitoylsphingosine belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review a significant number of articles have been published on N-Palmitoylsphingosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). C16-ceramide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically C16-Ceramide 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


  Mrv1652307191923382D          

 38 37  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  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
M  END

HMDB0249509
     RDKit          3D
C16-d-Erythro-sphingosine
105104  0  0  0  0  0  0  0  0999 V2000
  -13.6577   -2.0550    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5472   -1.8114   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1923   -1.6902   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3102   -0.5860   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9741   -0.5649    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0451    0.6057    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    0.4287   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340    1.5543    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4630   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    0.1736   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.0387    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    1.0331    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    1.0935    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.4721   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.8116   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.5209   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.3711   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -0.4463   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.8556   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.7430   -0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.4549   -1.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    1.5288   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.6834    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    2.4425   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    3.1366   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.3557   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.2687    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.6043    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    1.6374    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    1.1972    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.4614    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9201   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -1.5911   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717   -1.9891   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098   -1.0200    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -1.7881    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5556   -0.8673    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8251   -1.6990    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0319   -1.1970    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4844   -2.8317    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7543   -2.5275    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571   -2.6757   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1914   -0.9292   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3283   -1.6600   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6014   -2.6492   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387    0.4180   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3310   -0.7451   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4180   -0.5728    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3776    2.5025    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6189    1.5882    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.5693   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940    2.3105   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5886   -0.6818   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273   -0.0451   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7774    0.0627    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2661   -1.9575   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.0872    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -2.4893   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -2.2875   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -1.0969    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    0.3122   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9910    3.2423   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.7219   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    3.9687   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222    3.1401   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9653   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6240    1.5611    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312   -0.2579    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    0.3261   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    2.4331    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    2.2403    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3175    0.4849    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4437    0.6160    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    1.0499   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599   -1.0877   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526   -1.5034    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053   -0.9392   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973   -2.4847   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382   -2.8926    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -2.5439   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8415   -0.8168    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209   -0.1290   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8683   -2.1461   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2972   -2.5718    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2511   -0.4782    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8047   -0.0209    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886   -1.1542    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1734   -2.0466    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102   -2.6104    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 10  1  0
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 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END


  Mrv1652307191923382D          

 38 37  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  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
M  END
> <DATABASE_ID>
HMDB0249508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)

> <INCHI_KEY>
YDNKGFDKKRUKPY-UHFFFAOYSA-N

> <FORMULA>
C34H67NO3

> <MOLECULAR_WEIGHT>
537.9007

> <EXACT_MASS>
537.512095015

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.12557962285317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)hexadecanamide

> <ALOGPS_LOGP>
9.49

> <JCHEM_LOGP>
10.865355143666667

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.048934790806955

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
165.7757

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249509
     RDKit          3D
C16-d-Erythro-sphingosine
105104  0  0  0  0  0  0  0  0999 V2000
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 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      37.152  10.669   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  12.979   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      39.819  13.749   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.823  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.157  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      58.490  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      59.824  11.439   0.000  0.00  0.00           C+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0255149
HETATM    1  C1  UNL     1     -13.154  -0.417  -1.830  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.937   0.925  -1.181  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.544   1.446  -1.534  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.549   0.395  -0.987  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.151   0.852  -1.294  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.143  -0.141  -0.713  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.245  -1.495  -1.260  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.501  -2.645  -0.787  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.086  -2.849  -0.706  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.157  -2.192   0.216  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.915  -0.748   0.167  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.389  -0.367  -1.186  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.147   1.106  -1.333  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.198   1.561  -0.307  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.035   2.125  -0.664  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.087   2.583   0.396  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.226   3.976   0.454  1.00  0.00           O  
HETATM   18  C17 UNL     1       0.311   2.201   0.020  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.729   2.836  -1.257  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.567   4.223  -1.098  1.00  0.00           O  
HETATM   21  N1  UNL     1       0.433   0.758  -0.031  1.00  0.00           N  
HETATM   22  C19 UNL     1       1.041   0.054   1.073  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.420   0.758   2.041  1.00  0.00           O  
HETATM   24  C20 UNL     1       1.179  -1.417   1.000  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.615  -1.998   2.303  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.908  -1.513   2.854  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.026  -1.788   1.885  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.361  -1.314   2.439  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.387   0.164   2.726  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.711   0.533   3.291  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.909   0.291   2.450  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.961   0.999   1.149  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.217   0.747   0.358  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.443  -0.681  -0.025  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.715  -0.907  -0.787  1.00  0.00           C  
HETATM   36  C32 UNL     1      10.738  -0.115  -2.050  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.015  -0.337  -2.845  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.234   0.057  -2.050  1.00  0.00           C  
HETATM   39  H1  UNL     1     -12.939  -1.265  -1.132  1.00  0.00           H  
HETATM   40  H2  UNL     1     -14.243  -0.551  -2.093  1.00  0.00           H  
HETATM   41  H3  UNL     1     -12.543  -0.552  -2.761  1.00  0.00           H  
HETATM   42  H4  UNL     1     -13.693   1.673  -1.425  1.00  0.00           H  
HETATM   43  H5  UNL     1     -12.944   0.767  -0.073  1.00  0.00           H  
HETATM   44  H6  UNL     1     -11.419   1.530  -2.625  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.344   2.387  -0.990  1.00  0.00           H  
HETATM   46  H8  UNL     1     -10.825  -0.532  -1.554  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.723   0.257   0.094  1.00  0.00           H  
HETATM   48  H10 UNL     1      -9.010   0.979  -2.385  1.00  0.00           H  
HETATM   49  H11 UNL     1      -8.992   1.817  -0.741  1.00  0.00           H  
HETATM   50  H12 UNL     1      -7.149   0.284  -1.088  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.165  -0.026   0.377  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.385  -1.760  -1.258  1.00  0.00           H  
HETATM   53  H15 UNL     1      -8.119  -1.436  -2.424  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.902  -3.594  -1.383  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.914  -2.924   0.304  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.672  -2.666  -1.804  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.835  -3.995  -0.682  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.415  -2.486   1.308  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.145  -2.756   0.135  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.714  -0.146   0.537  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.023  -0.502   0.913  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.139  -0.659  -1.970  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.483  -0.972  -1.392  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.696   1.297  -2.342  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.094   1.687  -1.327  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.421   1.449   0.771  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.823   2.230  -1.710  1.00  0.00           H  
HETATM   68  H30 UNL     1      -1.354   2.167   1.387  1.00  0.00           H  
HETATM   69  H31 UNL     1      -0.674   4.275   1.215  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.962   2.617   0.844  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.134   2.521  -2.133  1.00  0.00           H  
HETATM   72  H34 UNL     1       1.820   2.641  -1.457  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.172   4.557  -1.632  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.090   0.229  -0.846  1.00  0.00           H  
HETATM   75  H37 UNL     1       0.165  -1.808   0.689  1.00  0.00           H  
HETATM   76  H38 UNL     1       1.839  -1.726   0.150  1.00  0.00           H  
HETATM   77  H39 UNL     1       1.639  -3.121   2.141  1.00  0.00           H  
HETATM   78  H40 UNL     1       0.777  -1.886   3.059  1.00  0.00           H  
HETATM   79  H41 UNL     1       2.885  -0.501   3.254  1.00  0.00           H  
HETATM   80  H42 UNL     1       3.107  -2.167   3.770  1.00  0.00           H  
HETATM   81  H43 UNL     1       3.853  -1.326   0.897  1.00  0.00           H  
HETATM   82  H44 UNL     1       4.122  -2.880   1.732  1.00  0.00           H  
HETATM   83  H45 UNL     1       6.100  -1.490   1.624  1.00  0.00           H  
HETATM   84  H46 UNL     1       5.681  -1.922   3.293  1.00  0.00           H  
HETATM   85  H47 UNL     1       4.621   0.485   3.473  1.00  0.00           H  
HETATM   86  H48 UNL     1       5.133   0.760   1.812  1.00  0.00           H  
HETATM   87  H49 UNL     1       6.730   1.564   3.732  1.00  0.00           H  
HETATM   88  H50 UNL     1       6.844  -0.130   4.205  1.00  0.00           H  
HETATM   89  H51 UNL     1       8.125  -0.793   2.302  1.00  0.00           H  
HETATM   90  H52 UNL     1       8.795   0.650   3.057  1.00  0.00           H  
HETATM   91  H53 UNL     1       7.118   0.647   0.480  1.00  0.00           H  
HETATM   92  H54 UNL     1       7.839   2.098   1.222  1.00  0.00           H  
HETATM   93  H55 UNL     1      10.092   1.064   0.987  1.00  0.00           H  
HETATM   94  H56 UNL     1       9.258   1.424  -0.536  1.00  0.00           H  
HETATM   95  H57 UNL     1       8.541  -0.991  -0.627  1.00  0.00           H  
HETATM   96  H58 UNL     1       9.408  -1.332   0.884  1.00  0.00           H  
HETATM   97  H59 UNL     1      10.778  -2.013  -1.019  1.00  0.00           H  
HETATM   98  H60 UNL     1      11.580  -0.678  -0.132  1.00  0.00           H  
HETATM   99  H61 UNL     1      10.742   0.971  -1.769  1.00  0.00           H  
HETATM  100  H62 UNL     1       9.869  -0.364  -2.678  1.00  0.00           H  
HETATM  101  H63 UNL     1      12.105  -1.390  -3.170  1.00  0.00           H  
HETATM  102  H64 UNL     1      12.017   0.287  -3.761  1.00  0.00           H  
HETATM  103  H65 UNL     1      14.116  -0.175  -2.706  1.00  0.00           H  
HETATM  104  H66 UNL     1      13.267   1.122  -1.810  1.00  0.00           H  
HETATM  105  H67 UNL     1      13.357  -0.585  -1.137  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   15   66
CONECT   15   16   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   21   70
CONECT   19   20   71   72
CONECT   20   73
CONECT   21   22   74
CONECT   22   23   23   24
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38  103  104  105
END

HMDB0249509
     RDKit          3D
C16-d-Erythro-sphingosine
105104  0  0  0  0  0  0  0  0999 V2000
  -13.6577   -2.0550    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5472   -1.8114   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1923   -1.6902   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3102   -0.5860   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9741   -0.5649    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0451    0.6057    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7813    0.4287   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8340    1.5543    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748    1.4630   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    0.1736   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.0387    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    1.0331    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    1.0935    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.4721   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    0.8116   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -0.5209   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.3711   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -0.4463   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.8556   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -1.7430   -0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.4549   -1.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    1.5288   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    1.6834    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    2.4425   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    3.1366   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.3557   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.2687    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.6043    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    1.6374    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    1.1972    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.4614    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9201   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -1.5911   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3720    2.4331    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3175    0.4849    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3973   -2.4847   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7811   -2.5439   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8683   -2.1461   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₆₇NO₃

Average Molecular Weight

537.9007

Monoisotopic Molecular Weight

537.512095015

IUPAC Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)hexadecanamide

Traditional Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)hexadecanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)

InChI Key

YDNKGFDKKRUKPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a ceramide (CPD66-41 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	9.49	ALOGPS
logP	10.87	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	165.78 m³·mol⁻¹	ChemAxon
Polarizability	73.13 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]+	237.445	30932474
DeepCCS	[M-H]-	234.895	30932474
DeepCCS	[M-2H]-	269.426	30932474
DeepCCS	[M+Na]+	244.78	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	254.7	32859911
AllCCS	[M+NH4]+	256.2	32859911
AllCCS	[M+Na]+	256.4	32859911
AllCCS	[M-H]-	240.5	32859911
AllCCS	[M+Na-2H]-	244.1	32859911
AllCCS	[M+HCOO]-	248.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	33.4134 minutes	33406817

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C16-Ceramide	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC	3825.2	Standard non polar	33892256
C16-Ceramide	CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC	4161.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C16-Ceramide,1TMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4165.7	Semi standard non polar	33892256
C16-Ceramide,1TMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	3967.1	Standard non polar	33892256
C16-Ceramide,1TMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4602.4	Standard polar	33892256
C16-Ceramide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	4150.5	Semi standard non polar	33892256
C16-Ceramide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	3915.4	Standard non polar	33892256
C16-Ceramide,1TMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	4432.8	Standard polar	33892256
C16-Ceramide,1TMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4068.7	Semi standard non polar	33892256
C16-Ceramide,1TMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3914.7	Standard non polar	33892256
C16-Ceramide,1TMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4624.8	Standard polar	33892256
C16-Ceramide,2TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4112.6	Semi standard non polar	33892256
C16-Ceramide,2TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	3891.7	Standard non polar	33892256
C16-Ceramide,2TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4093.4	Standard polar	33892256
C16-Ceramide,2TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4062.7	Semi standard non polar	33892256
C16-Ceramide,2TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3920.2	Standard non polar	33892256
C16-Ceramide,2TMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4364.6	Standard polar	33892256
C16-Ceramide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4077.0	Semi standard non polar	33892256
C16-Ceramide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3875.8	Standard non polar	33892256
C16-Ceramide,2TMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4183.6	Standard polar	33892256
C16-Ceramide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4113.1	Semi standard non polar	33892256
C16-Ceramide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3879.4	Standard non polar	33892256
C16-Ceramide,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3922.4	Standard polar	33892256
C16-Ceramide,1TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4395.6	Semi standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4107.8	Standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4599.7	Standard polar	33892256
C16-Ceramide,1TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	4389.6	Semi standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	4034.6	Standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)NC(=O)CCCCCCCCCCCCCCC	4429.7	Standard polar	33892256
C16-Ceramide,1TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4325.8	Semi standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4050.6	Standard non polar	33892256
C16-Ceramide,1TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4631.4	Standard polar	33892256
C16-Ceramide,2TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4640.8	Semi standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4134.0	Standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4198.8	Standard polar	33892256
C16-Ceramide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4581.7	Semi standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4171.6	Standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #2	CCCCCCCCCCCCCC=CC(O)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4429.2	Standard polar	33892256
C16-Ceramide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4594.0	Semi standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4131.2	Standard non polar	33892256
C16-Ceramide,2TBDMS,isomer #3	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4283.8	Standard polar	33892256
C16-Ceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4873.7	Semi standard non polar	33892256
C16-Ceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4308.7	Standard non polar	33892256
C16-Ceramide,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4108.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Palmitoylsphingosine GC-MS (2 TMS) - 70eV, Positive	splash10-0300-4214179000-7ee0697a6268203e693f	2017-10-06	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 - C16-Ceramide 10V, Positive-QTOF	splash10-000i-0000090000-f294f0ced8f149249815	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 20V, Positive-QTOF	splash10-01p9-0050090000-80f4b14827e42ec58fea	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 40V, Positive-QTOF	splash10-03l0-0090050000-c9f32bf831226119babd	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 10V, Positive-QTOF	splash10-000i-0000090000-876883608819d763f04e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 20V, Positive-QTOF	splash10-01p9-0050090000-22ff2434faf08fcef599	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 40V, Positive-QTOF	splash10-03l0-0090050000-e6a7f6704ac5e854065c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 10V, Positive-QTOF	splash10-0006-0000090000-d2d11b266d3c5c7e73ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 20V, Positive-QTOF	splash10-0006-0000090000-d2d11b266d3c5c7e73ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 40V, Positive-QTOF	splash10-004i-0000190000-6ce0a8c6d5140383d837	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 10V, Negative-QTOF	splash10-000i-0000090000-15b6716e7356e06043b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 20V, Negative-QTOF	splash10-000i-0010090000-e14e9c0c2e28b7a12b19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C16-Ceramide 40V, Negative-QTOF	splash10-0ue0-0040090000-a44d6a95bf21d0975da6	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

FDB022245

KNApSAcK ID

Not Available

Chemspider ID

2403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 C16-Ceramide (HMDB0249508)

MOL for HMDB0249508 (C16-Ceramide)

3D MOL for HMDB0249508 (C16-Ceramide)

3D SDF for HMDB0249508 (C16-Ceramide)

3D-SDF for HMDB0249508 (C16-Ceramide)

PDB for HMDB0249508 (C16-Ceramide)

3D PDB for HMDB0249508 (C16-Ceramide)

SMILES for HMDB0249508 (C16-Ceramide)

INCHI for HMDB0249508 (C16-Ceramide)

Structure for HMDB0249508 (C16-Ceramide)

3D Structure for HMDB0249508 (C16-Ceramide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra