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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2020-06-11 22:08:51 UTC

Update Date

2022-11-30 19:53:43 UTC

HMDB ID

HMDB0240681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d16:1/16:0)

Description

Cer(d16:1/16:0), also known as N-hexadecanoyl-hexadecasphing-4-enine, is a ceramide (Cer). Ceramides are members of the class of compounds known as sphingolipids (SPs), or glycosylceramides. SPs are lipids containing a backbone of sphingoid bases (e.g. sphingosine or sphinganine) that are often covalently bound to a fatty acid derivative through N-acylation. SPs are found in cell membranes, particularly in peripheral nerve cells and the cells found in the central nervous system (including the brain and spinal cord). Sphingolipids are extremely versatile molecules that have functions controlling fundamental cellular processes such as cell division, differentiation, and cell death. Impairments associated with sphingolipid metabolism are associated with many common human diseases such as diabetes, various cancers, microbial infections, diseases of the cardiovascular and respiratory systems, Alzheimer’s disease and other neurological syndromes. The biosynthesis and catabolism of sphingolipids involves a large number of intermediate metabolites where many different enzymes are involved. Simple sphingolipids, which include the sphingoid bases and ceramides, make up the early products of the sphingolipid synthetic pathways, while complex sphingolipids may be formed by the addition of head groups to the ceramide template (Wikipedia). In humans, ceramides are phosphorylated to ceramide phosphates (CerPs) through the action of a specific ceramide kinase (CerK). Ceramide phosphates are important metabolites of ceramides as they act as a mediators of the inflammatory response. Ceramides are also one of the hydrolysis byproducts of sphingomyelins (SMs) through the action of the enzyme sphingomyelin phosphodiesterase, which has been identified in the subcellular fractions of human epidermis (PMID: 25935 ) and many other tissues. Ceramides can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID: 14998372 ). Ceramides are key in the biosynthesis of glycosphingolipids and gangliosides. In terms of its appearance and structure, Cer(d16:1/16:0) is a colorless solid that consists of an unsaturated 16-carbon sphingoid base with an attached saturated hexadecanoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481 ).

Structure

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

Cer(d16:1/16:0)
  Mrv1652306112023552D          

 37 36  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6664    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3805    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2213   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  5  2  1  0  0  0  0
  4 21  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
M  END

HMDB0240681
     RDKit          3D
Cer(d16:1/16:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
  -12.4738   -2.4320    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8506   -1.8891    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8297   -0.7823    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -1.2560    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7259   -0.1440    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    0.4137    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -0.6496    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -1.3513    1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.6003    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    0.4773    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    1.0419    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    0.0187   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.1729   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.7684   -1.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9117   -1.7118   -2.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -0.0452   -2.8699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2070   -1.0553   -3.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.8208   -3.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.8499   -2.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.7830   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    1.9451   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.6100   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    3.2857    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    2.3118    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.3807    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    2.0909    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    1.2086    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.3387    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.0647   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2246   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.6448   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    0.1119   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508   -0.7931   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813   -1.8010   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118   -1.1801    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397   -0.3258    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2475   -1.8288   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5847   -2.4452    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1476   -3.4989    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3295   -2.7216    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6191   -1.4305    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5134   -0.4837    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131    0.0710    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0459   -1.6570   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1460   -2.0774    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.5403   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    0.6764   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033    0.7112    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.3779    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.1895    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -1.4078    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -1.9654    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -2.2117    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -1.3612    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.1189    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.2947    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146    0.0432   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    1.3987    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.9437   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.8854    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.0815   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2914   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.1687   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6427   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.7957   -3.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7044   -4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.2241   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.8142   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.9256   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    3.4105   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.9518    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    3.9415    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    2.9503    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.8068    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.7524    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.7120    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.6760    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    2.8365    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    0.5146    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.7857    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.3790    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619   -0.2981    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    1.8367   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    1.6404   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.9193   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913   -0.4371   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -1.1579   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -1.4393   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    0.6236   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    0.8983   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0829   -1.3510   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -0.1978   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347   -2.4833   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -2.4066   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -1.9719    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -0.5731    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196    0.0890    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    0.5018    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.9810    1.0750 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  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 16 64  1  6
 17 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
M  END

Cer(d16:1/16:0)
  Mrv1652306112023552D          

 37 36  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0240681

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1

> <INCHI_KEY>
PIVKMDKERPTVGC-JHRQRACZSA-N

> <FORMULA>
C32H63NO3

> <MOLECULAR_WEIGHT>
509.86

> <EXACT_MASS>
509.480794893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83617162833872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hexadecanamide

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
9.976217813666667

> <ALOGPS_LOGS>
-6.94

> <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>
-1.0489347908069546

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
156.5737

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240681
     RDKit          3D
Cer(d16:1/16:0)
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M  END

HEADER    PROTEIN                                 11-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d16:1/16:0)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.663   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    6                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   21                                                       
CONECT    5    2                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0240681
HETATM    1  C1  UNL     1     -12.474  -2.432   0.576  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.851  -1.889   1.820  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.830  -0.782   1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.691  -1.256   0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.726  -0.144   0.437  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.174   0.414   1.717  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.490  -0.650   2.491  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.386  -1.351   1.822  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.194  -0.600   1.445  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.221   0.477   0.432  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.794   1.042   0.309  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.826   0.019  -0.129  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.157   0.173  -1.262  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.150  -0.768  -1.830  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.912  -1.712  -2.574  1.00  0.00           O  
HETATM   16  C15 UNL     1      -0.286  -0.045  -2.870  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.207  -1.055  -3.840  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.201  -1.821  -3.201  1.00  0.00           O  
HETATM   19  N1  UNL     1       0.682   0.850  -2.373  1.00  0.00           N  
HETATM   20  C17 UNL     1       0.697   1.783  -1.328  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.293   1.945  -0.591  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.929   2.610  -1.076  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.892   3.286   0.248  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.826   2.312   1.404  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.001   1.381   1.477  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.308   2.091   1.650  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.503   1.209   1.743  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.797   0.339   0.577  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.056   1.065  -0.695  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.358   0.225  -1.880  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.567  -0.645  -1.798  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.847   0.112  -1.589  1.00  0.00           C  
HETATM   33  C29 UNL     1      10.051  -0.793  -1.565  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.981  -1.801  -0.467  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.912  -1.180   0.902  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.140  -0.326   1.154  1.00  0.00           C  
HETATM   37  H1  UNL     1     -12.248  -1.829  -0.344  1.00  0.00           H  
HETATM   38  H2  UNL     1     -13.585  -2.445   0.737  1.00  0.00           H  
HETATM   39  H3  UNL     1     -12.148  -3.499   0.411  1.00  0.00           H  
HETATM   40  H4  UNL     1     -11.330  -2.722   2.360  1.00  0.00           H  
HETATM   41  H5  UNL     1     -12.619  -1.430   2.490  1.00  0.00           H  
HETATM   42  H6  UNL     1     -10.513  -0.484   2.597  1.00  0.00           H  
HETATM   43  H7  UNL     1     -11.313   0.071   1.071  1.00  0.00           H  
HETATM   44  H8  UNL     1     -10.046  -1.657  -0.276  1.00  0.00           H  
HETATM   45  H9  UNL     1      -9.146  -2.077   1.252  1.00  0.00           H  
HETATM   46  H10 UNL     1      -7.850  -0.540  -0.161  1.00  0.00           H  
HETATM   47  H11 UNL     1      -9.192   0.676  -0.161  1.00  0.00           H  
HETATM   48  H12 UNL     1      -9.103   0.711   2.354  1.00  0.00           H  
HETATM   49  H13 UNL     1      -7.655   1.378   1.632  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.119  -0.189   3.475  1.00  0.00           H  
HETATM   51  H15 UNL     1      -8.239  -1.408   2.893  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.791  -1.965   0.935  1.00  0.00           H  
HETATM   53  H17 UNL     1      -6.046  -2.212   2.521  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.381  -1.361   1.184  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.745  -0.119   2.386  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.923   1.295   0.546  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.415   0.043  -0.612  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.535   1.399   1.340  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.783   1.944  -0.340  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.605  -0.885   0.425  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.404   1.081  -1.847  1.00  0.00           H  
HETATM   62  H26 UNL     1      -0.560  -1.291  -1.109  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.531  -1.169  -3.148  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.096   0.643  -3.330  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.634  -1.796  -3.988  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.537  -0.704  -4.814  1.00  0.00           H  
HETATM   67  H31 UNL     1       1.785  -1.224  -2.672  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.625   0.814  -2.925  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.775   1.926  -1.238  1.00  0.00           H  
HETATM   70  H34 UNL     1       1.936   3.411  -1.872  1.00  0.00           H  
HETATM   71  H35 UNL     1       2.749   3.952   0.348  1.00  0.00           H  
HETATM   72  H36 UNL     1       0.993   3.942   0.325  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.891   2.950   2.335  1.00  0.00           H  
HETATM   74  H38 UNL     1       0.859   1.807   1.458  1.00  0.00           H  
HETATM   75  H39 UNL     1       3.034   0.752   0.568  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.793   0.712   2.365  1.00  0.00           H  
HETATM   77  H41 UNL     1       4.260   2.676   2.598  1.00  0.00           H  
HETATM   78  H42 UNL     1       4.374   2.837   0.828  1.00  0.00           H  
HETATM   79  H43 UNL     1       5.313   0.515   2.617  1.00  0.00           H  
HETATM   80  H44 UNL     1       6.416   1.786   2.073  1.00  0.00           H  
HETATM   81  H45 UNL     1       4.937  -0.379   0.465  1.00  0.00           H  
HETATM   82  H46 UNL     1       6.662  -0.298   0.843  1.00  0.00           H  
HETATM   83  H47 UNL     1       6.845   1.837  -0.620  1.00  0.00           H  
HETATM   84  H48 UNL     1       5.114   1.640  -0.940  1.00  0.00           H  
HETATM   85  H49 UNL     1       6.474   0.919  -2.752  1.00  0.00           H  
HETATM   86  H50 UNL     1       5.491  -0.437  -2.153  1.00  0.00           H  
HETATM   87  H51 UNL     1       7.653  -1.158  -2.797  1.00  0.00           H  
HETATM   88  H52 UNL     1       7.438  -1.439  -1.048  1.00  0.00           H  
HETATM   89  H53 UNL     1       8.751   0.624  -0.584  1.00  0.00           H  
HETATM   90  H54 UNL     1       9.021   0.898  -2.335  1.00  0.00           H  
HETATM   91  H55 UNL     1      10.083  -1.351  -2.528  1.00  0.00           H  
HETATM   92  H56 UNL     1      11.003  -0.198  -1.494  1.00  0.00           H  
HETATM   93  H57 UNL     1       9.135  -2.483  -0.656  1.00  0.00           H  
HETATM   94  H58 UNL     1      10.936  -2.407  -0.507  1.00  0.00           H  
HETATM   95  H59 UNL     1       9.930  -1.972   1.686  1.00  0.00           H  
HETATM   96  H60 UNL     1       9.019  -0.573   1.052  1.00  0.00           H  
HETATM   97  H61 UNL     1      11.020   0.089   2.187  1.00  0.00           H  
HETATM   98  H62 UNL     1      11.158   0.502   0.422  1.00  0.00           H  
HETATM   99  H63 UNL     1      12.042  -0.981   1.075  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   13   60
CONECT   13   14   61
CONECT   14   15   16   62
CONECT   15   63
CONECT   16   17   19   64
CONECT   17   18   65   66
CONECT   18   67
CONECT   19   20   68
CONECT   20   21   21   22
CONECT   22   23   69   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   75   76
CONECT   26   27   77   78
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   97   98   99
END

HMDB0240681
     RDKit          3D
Cer(d16:1/16:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
  -12.4738   -2.4320    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8506   -1.8891    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8297   -0.7823    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   -1.2560    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7259   -0.1440    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    0.4137    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897   -0.6496    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -1.3513    1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.6003    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    0.4773    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    1.0419    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    0.0187   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.1729   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.7684   -1.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9117   -1.7118   -2.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -0.0452   -2.8699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2070   -1.0553   -3.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.8208   -3.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.8499   -2.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    1.7830   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    1.9451   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    2.6100   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    3.2857    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    2.3118    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015    1.3807    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    2.0909    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    1.2086    1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.3387    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.0647   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2246   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.6448   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466    0.1119   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508   -0.7931   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9813   -1.8010   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118   -1.1801    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397   -0.3258    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2475   -1.8288   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5847   -2.4452    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1476   -3.4989    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3295   -2.7216    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6191   -1.4305    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5134   -0.4837    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131    0.0710    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0459   -1.6570   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1460   -2.0774    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.5403   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    0.6764   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1033    0.7112    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552    1.3779    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.1895    3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -1.4078    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7910   -1.9654    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -2.2117    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -1.3612    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.1189    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    1.2947    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146    0.0432   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    1.3987    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.9437   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.8854    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.0815   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2914   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.1687   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6427   -3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.7957   -3.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.7044   -4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.2241   -2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.8142   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.9256   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    3.4105   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    3.9518    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    3.9415    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    2.9503    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.8068    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.7524    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.7120    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.6760    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    2.8365    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    0.5146    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.7857    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -0.3790    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619   -0.2981    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    1.8367   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    1.6404   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.9193   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913   -0.4371   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -1.1579   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -1.4393   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    0.6236   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    0.8983   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0829   -1.3510   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030   -0.1978   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347   -2.4833   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363   -2.4066   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -1.9719    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -0.5731    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0196    0.0890    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    0.5018    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.9810    1.0750 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  2  0
 13 14  1  0
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 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
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 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cer D16:1/16:0	HMDB
Ceramide (D16:1,C16:0)	HMDB
Ceramide (D16:1/16:0)	HMDB
Ceramide(D16:1/16:0)	HMDB
Ceramide	HMDB
N-(Hexadecanoyl)-hexadecasphing-4-enine	HMDB
N-(Hexadecanoyl)-hexadecasphingosine	HMDB
N-(Hexadecanoyl)-hexadecad-erythro-sphingosine	HMDB
N-(Hexadecanoyl)-hexadeca4-sphingenine	HMDB
N-(Hexadecanoyl)-hexadecad-sphingosine	HMDB
N-(Hexadecanoyl)-hexadecasphingenine	HMDB
N-(Hexadecanoyl)-hexadecaerythro-4-sphingenine	HMDB
Cer(d16:1/16:0)	HMDB

Chemical Formula

C₃₂H₆₃NO₃

Average Molecular Weight

509.86

Monoisotopic Molecular Weight

509.480794893

IUPAC Name

N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hexadecanamide

Traditional Name

N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hexadecanamide

CAS Registry Number

123065-37-2

SMILES

[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCC

InChI Identifier

InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Insulin resistance (PMID: 24214972)
Diabetes mellitus (PMID: 17588815)
Neurodegenerative disease (PMID: 17588815)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 12408751)

golgi apparatus membrane (PMID: 12408751)
cell membrane (PMID: 12408751)

Cell

All cells and tissues (HMDB: HMDB0240681)

Process

Naturally occurring process

Apoptosis (PMID: 18216770)

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	9.1	ALOGPS
logP	9.98	ChemAxon
logS	-6.9	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	28	ChemAxon
Refractivity	156.57 m³·mol⁻¹	ChemAxon
Polarizability	68.84 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]+	234.983	30932474
DeepCCS	[M-H]-	232.211	30932474
DeepCCS	[M-2H]-	267.232	30932474
DeepCCS	[M+Na]+	242.394	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	0.0	32859911
AllCCS	[M+NH4]+	251.3	32859911
AllCCS	[M+Na]+	251.7	32859911
AllCCS	[M-H]-	236.3	32859911
AllCCS	[M+Na-2H]-	0.0	32859911
AllCCS	[M+HCOO]-	241.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d16:1/16:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCC	3450.9	Standard polar	33892256
Cer(d16:1/16:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCC	3629.9	Standard non polar	33892256
Cer(d16:1/16:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCC	4037.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d16:1/16:0),1TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	3817.6	Semi standard non polar	33892256
Cer(d16:1/16:0),1TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	3858.5	Semi standard non polar	33892256
Cer(d16:1/16:0),1TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3783.3	Semi standard non polar	33892256
Cer(d16:1/16:0),2TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	3864.8	Semi standard non polar	33892256
Cer(d16:1/16:0),2TMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3826.5	Semi standard non polar	33892256
Cer(d16:1/16:0),2TMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3861.1	Semi standard non polar	33892256
Cer(d16:1/16:0),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3874.3	Semi standard non polar	33892256
Cer(d16:1/16:0),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3687.7	Standard non polar	33892256
Cer(d16:1/16:0),3TMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C	3733.7	Standard polar	33892256
Cer(d16:1/16:0),1TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4099.0	Semi standard non polar	33892256
Cer(d16:1/16:0),1TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	4129.1	Semi standard non polar	33892256
Cer(d16:1/16:0),1TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4034.6	Semi standard non polar	33892256
Cer(d16:1/16:0),2TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCC	4383.0	Semi standard non polar	33892256
Cer(d16:1/16:0),2TBDMS,isomer #2	CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4287.1	Semi standard non polar	33892256
Cer(d16:1/16:0),2TBDMS,isomer #3	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4312.3	Semi standard non polar	33892256
Cer(d16:1/16:0),3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4596.5	Semi standard non polar	33892256
Cer(d16:1/16:0),3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4121.7	Standard non polar	33892256
Cer(d16:1/16:0),3TBDMS,isomer #1	CCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	3939.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 10V, Positive-QTOF	splash10-03di-0000190000-76a46de188bfc8f7f75d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 20V, Positive-QTOF	splash10-03dr-0060190000-fa30f9e3b005752c3c4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 40V, Positive-QTOF	splash10-0f7c-0090500000-ceb29c227a1e5734fc38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 10V, Positive-QTOF	splash10-014i-0000090000-e5bc1b9e2ad6e0903dad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 20V, Positive-QTOF	splash10-014i-0000090000-e5bc1b9e2ad6e0903dad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 40V, Positive-QTOF	splash10-0002-0000910000-3b5c9426ac32d93af42f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 10V, Negative-QTOF	splash10-0a4i-0000090000-c391f358d8500a2694c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 20V, Negative-QTOF	splash10-0a4i-0010090000-884705b47a84e1a9c345	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/16:0) 40V, Negative-QTOF	splash10-0pfr-0090990000-dd02f93af3fc5b2b4fa4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9974520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11799850

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

Bowser PA, Gray GM: Sphingomyelinase in pig and human epidermis. J Invest Dermatol. 1978 Jun;70(6):331-5. [PubMed:25935 ]
Tserng KY, Griffin RL: Ceramide metabolite, not intact ceramide molecule, may be responsible for cellular toxicity. Biochem J. 2004 Jun 15;380(Pt 3):715-22. [PubMed:14998372 ]

Showing metabocard for Cer(d16:1/16:0) (HMDB0240681)

MOL for HMDB0240681 (Cer(d16:1/16:0))

3D MOL for HMDB0240681 (Cer(d16:1/16:0))

3D SDF for HMDB0240681 (Cer(d16:1/16:0))

3D-SDF for HMDB0240681 (Cer(d16:1/16:0))

PDB for HMDB0240681 (Cer(d16:1/16:0))

3D PDB for HMDB0240681 (Cer(d16:1/16:0))

SMILES for HMDB0240681 (Cer(d16:1/16:0))

INCHI for HMDB0240681 (Cer(d16:1/16:0))

Structure for HMDB0240681 (Cer(d16:1/16:0))

3D Structure for HMDB0240681 (Cer(d16:1/16:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra