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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (66) Show 66 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-03-24 16:16:37 UTC

Update Date

2023-07-07 20:53:56 UTC

HMDB ID

HMDB0011769

Secondary Accession Numbers

HMDB11769

Metabolite Identification

Common Name

Cer(d18:0/24:1)

Description

Cer(d18:0/24:1(15Z)), also known as N-15Z-tetracosenoyl-sphinganine, 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(d18:0/24:1(15Z)) is a colorless solid that consists of a saturated 18-carbon sphingoid base with an attached unsaturated 15Z-tetracosenoyl 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


  Mrv0541 02241201542D          

 46 45  0  0  1  0            999 V2000
   19.1778   -3.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4587   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7488   -3.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0298   -2.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3199   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6009   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911   -3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1720   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4621   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7431   -2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6044   -3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8853   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1755   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466   -3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0206   -2.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7581   -4.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6133   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7568   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4713   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1857   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436   -5.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 20  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

HMDB0011769
     RDKit          3D
Cer(d18:0/24:1(15Z))
129128  0  0  0  0  0  0  0  0999 V2000
  -17.5365    0.2161    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3004    0.5123   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0560    1.1863   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7473    2.5259   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5381    2.6818    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3859    1.9066    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0416    2.3048    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0068    1.4141    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    1.6442    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861    0.7301    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3614   -0.6510    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5558   -1.6530    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -1.7402    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -2.0957   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -2.2606   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -1.0938   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -1.5856   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.5799   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -0.0838    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    0.8716    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.1203   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -1.0410    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.8602    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1899    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.0235    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.9450    0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -1.4556    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2565   -2.0074    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -1.4370    2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -2.1230   -0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3827   -3.5229   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.8352   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -0.5259   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    0.6856   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    0.8411    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    0.5822    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.2369    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068    0.9077   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391   -0.4934   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428   -1.0816    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268   -0.7289    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    0.4607    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0082    1.8211    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4211    1.9982   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8562    1.6888   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299    2.5504   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1820    0.9567    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1903   -0.7204    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6534   -0.0886    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3532   -0.4626   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2259    1.0515   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1530    0.5016   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1247    1.3001   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4894    3.2541   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7785    2.8486   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2890    3.7710    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4199    2.4983    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5020    0.8139    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2819    2.1908    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7784    3.3454    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0188    2.2085   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4106    0.3993    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1159    1.6753    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    2.6508    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538    1.0163   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -0.8160    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1893   -0.8082   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6203   -1.4487    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079   -2.6626    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -0.8372    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -2.5635    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535   -1.3187   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3567   -3.0338   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -2.6222   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451   -3.1070   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.2318   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -0.8262   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -1.8394   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -2.5058   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.2507   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.0615   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.5723    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.8356    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.1243    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    1.7669   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.1115   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.8663    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -0.6383    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.6982    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -2.8029    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.3087   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.9732    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.3830    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.7500    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -3.1065    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.4465    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.9920   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.7020    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.5597   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.3226   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -0.2940   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -0.5917   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.0339   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    1.5834   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    1.9868    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.4600    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -0.5633    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    0.7673    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177    1.1182    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    2.3605    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241201542D          

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M  END
> <DATABASE_ID>
HMDB0011769

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1

> <INCHI_KEY>
YUULKFVZRXQHPM-ATHUGRIKSA-N

> <FORMULA>
C42H83NO3

> <MOLECULAR_WEIGHT>
650.1133

> <EXACT_MASS>
649.637295527

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.14616736924211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
14.265997003666666

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492196702047824

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572939391

> <JCHEM_PKA_STRONGEST_BASIC>
0.03368290724680767

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
202.7377

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C24:1DH cer

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011769
     RDKit          3D
Cer(d18:0/24:1(15Z))
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  -12.1159    1.6753    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    2.6508    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538    1.0163   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -0.8160    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1893   -0.8082   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6203   -1.4487    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079   -2.6626    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -0.8372    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -2.5635    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535   -1.3187   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3567   -3.0338   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -2.6222   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451   -3.1070   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.2318   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -0.8262   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -1.8394   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -2.5058   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.2507   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.0615   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.5723    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.8356    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.1243    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    1.7669   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.1115   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.8663    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -0.6383    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.6982    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -2.8029    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.3087   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.9732    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.3830    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.7500    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -3.1065    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.4465    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.9920   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.7020    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.5597   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.3226   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -0.2940   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -0.5917   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.0339   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    1.5834   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    1.9868    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2465   -0.5633    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1177    1.1182    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    2.3605    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9618    1.1457   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765    1.6100   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478   -0.5494   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3351   -1.1939   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8151   -1.1929    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244   -2.2318   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1812   -0.9312   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1030   -1.6397    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3482    0.3315    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9095    0.5263    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0380    2.2828    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7066    2.4946    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2024    3.0300   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8164    1.3030   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0287    1.9056   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0874    0.6022   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8282    2.5780   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8941    2.0864    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4668    3.5844   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      35.799  -6.219   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.456  -5.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.131  -6.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.789  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.464  -6.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.122  -5.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.797  -6.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.454  -5.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.129  -6.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.787  -5.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.462  -6.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.120  -5.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.795  -6.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.453  -5.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.128  -6.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.785  -5.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.460  -6.457   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.118  -5.702   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.772  -3.953   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      33.148  -7.788   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.793  -6.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.140  -8.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.474  -7.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.807  -8.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.141  -7.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.475  -8.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.808  -7.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.142  -8.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.476  -7.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.809  -8.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.143  -8.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.477  -7.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.810  -8.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.144  -7.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.478  -8.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.811  -7.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.145  -8.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.479  -7.788   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.813  -8.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.146  -7.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.480  -8.558   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.814  -7.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.147  -8.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.481  -7.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.815  -8.558   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      31.815 -10.098   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19    4                                                            
CONECT   20    3   45                                                       
CONECT   21   18                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   20   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0011769
HETATM    1  C1  UNL     1     -17.537   0.216   0.456  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.300   0.512  -0.966  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.056   1.186  -1.383  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.747   2.526  -0.854  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.538   2.682   0.604  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.386   1.907   1.154  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.042   2.305   0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.007   1.414   1.236  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.642   1.644   0.783  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.886   0.730   0.233  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.361  -0.651   0.012  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.556  -1.653   0.769  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.106  -1.740   0.444  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.831  -2.096  -0.990  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.404  -2.261  -1.316  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.491  -1.094  -1.111  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.112  -1.586  -1.499  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.021  -0.580  -1.373  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.918  -0.084   0.031  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.746   0.872   0.208  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.443   0.120  -0.134  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.274  -1.041   0.779  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.916  -1.860   0.465  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.222  -1.190   0.563  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.298   0.023   0.817  1.00  0.00           O  
HETATM   26  N1  UNL     1       3.386  -1.945   0.365  1.00  0.00           N  
HETATM   27  C25 UNL     1       4.765  -1.456   0.420  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.257  -2.007   1.791  1.00  0.00           C  
HETATM   29  O2  UNL     1       4.431  -1.437   2.752  1.00  0.00           O  
HETATM   30  C27 UNL     1       5.487  -2.123  -0.681  1.00  0.00           C  
HETATM   31  O3  UNL     1       5.383  -3.523  -0.429  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.914  -1.835  -0.921  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.410  -0.526  -1.286  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.301   0.686  -0.505  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.744   0.841   0.857  1.00  0.00           C  
HETATM   36  C32 UNL     1       9.101   0.582   1.366  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.295   1.237   0.850  1.00  0.00           C  
HETATM   38  C34 UNL     1      10.807   0.908  -0.505  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.239  -0.493  -0.672  1.00  0.00           C  
HETATM   40  C36 UNL     1      12.243  -1.082   0.186  1.00  0.00           C  
HETATM   41  C37 UNL     1      13.627  -0.729   0.377  1.00  0.00           C  
HETATM   42  C38 UNL     1      14.197   0.461   0.973  1.00  0.00           C  
HETATM   43  C39 UNL     1      14.008   1.821   0.466  1.00  0.00           C  
HETATM   44  C40 UNL     1      14.421   1.998  -0.969  1.00  0.00           C  
HETATM   45  C41 UNL     1      15.856   1.689  -1.251  1.00  0.00           C  
HETATM   46  C42 UNL     1      16.830   2.550  -0.479  1.00  0.00           C  
HETATM   47  H1  UNL     1     -18.182   0.957   0.986  1.00  0.00           H  
HETATM   48  H2  UNL     1     -18.190  -0.720   0.487  1.00  0.00           H  
HETATM   49  H3  UNL     1     -16.653  -0.089   1.049  1.00  0.00           H  
HETATM   50  H4  UNL     1     -17.353  -0.463  -1.543  1.00  0.00           H  
HETATM   51  H5  UNL     1     -18.226   1.051  -1.345  1.00  0.00           H  
HETATM   52  H6  UNL     1     -15.153   0.502  -1.287  1.00  0.00           H  
HETATM   53  H7  UNL     1     -16.125   1.300  -2.510  1.00  0.00           H  
HETATM   54  H8  UNL     1     -16.489   3.254  -1.273  1.00  0.00           H  
HETATM   55  H9  UNL     1     -14.778   2.849  -1.348  1.00  0.00           H  
HETATM   56  H10 UNL     1     -15.289   3.771   0.823  1.00  0.00           H  
HETATM   57  H11 UNL     1     -16.420   2.498   1.247  1.00  0.00           H  
HETATM   58  H12 UNL     1     -14.502   0.814   1.158  1.00  0.00           H  
HETATM   59  H13 UNL     1     -14.282   2.191   2.240  1.00  0.00           H  
HETATM   60  H14 UNL     1     -12.778   3.345   0.801  1.00  0.00           H  
HETATM   61  H15 UNL     1     -13.019   2.208  -0.551  1.00  0.00           H  
HETATM   62  H16 UNL     1     -12.411   0.399   1.157  1.00  0.00           H  
HETATM   63  H17 UNL     1     -12.116   1.675   2.331  1.00  0.00           H  
HETATM   64  H18 UNL     1     -10.223   2.651   0.913  1.00  0.00           H  
HETATM   65  H19 UNL     1      -8.854   1.016  -0.076  1.00  0.00           H  
HETATM   66  H20 UNL     1     -11.435  -0.816   0.108  1.00  0.00           H  
HETATM   67  H21 UNL     1     -10.189  -0.808  -1.120  1.00  0.00           H  
HETATM   68  H22 UNL     1      -9.620  -1.449   1.875  1.00  0.00           H  
HETATM   69  H23 UNL     1     -10.008  -2.663   0.573  1.00  0.00           H  
HETATM   70  H24 UNL     1      -7.530  -0.837   0.767  1.00  0.00           H  
HETATM   71  H25 UNL     1      -7.682  -2.563   1.069  1.00  0.00           H  
HETATM   72  H26 UNL     1      -8.253  -1.319  -1.694  1.00  0.00           H  
HETATM   73  H27 UNL     1      -8.357  -3.034  -1.272  1.00  0.00           H  
HETATM   74  H28 UNL     1      -6.279  -2.622  -2.376  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.945  -3.107  -0.716  1.00  0.00           H  
HETATM   76  H30 UNL     1      -5.716  -0.232  -1.760  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.486  -0.826  -0.035  1.00  0.00           H  
HETATM   78  H32 UNL     1      -4.190  -1.839  -2.591  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.888  -2.506  -0.910  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.206   0.251  -2.099  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.086  -1.061  -1.737  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.829   0.572   0.188  1.00  0.00           H  
HETATM   83  H37 UNL     1      -2.972  -0.836   0.808  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.682   1.124   1.279  1.00  0.00           H  
HETATM   85  H39 UNL     1      -1.790   1.767  -0.388  1.00  0.00           H  
HETATM   86  H40 UNL     1      -0.381  -0.112  -1.207  1.00  0.00           H  
HETATM   87  H41 UNL     1       0.348   0.866   0.065  1.00  0.00           H  
HETATM   88  H42 UNL     1      -0.195  -0.638   1.822  1.00  0.00           H  
HETATM   89  H43 UNL     1      -1.178  -1.698   0.823  1.00  0.00           H  
HETATM   90  H44 UNL     1       0.942  -2.803   1.108  1.00  0.00           H  
HETATM   91  H45 UNL     1       0.807  -2.309  -0.574  1.00  0.00           H  
HETATM   92  H46 UNL     1       3.291  -2.973   0.156  1.00  0.00           H  
HETATM   93  H47 UNL     1       4.714  -0.383   0.464  1.00  0.00           H  
HETATM   94  H48 UNL     1       6.294  -1.750   1.986  1.00  0.00           H  
HETATM   95  H49 UNL     1       5.082  -3.106   1.838  1.00  0.00           H  
HETATM   96  H50 UNL     1       4.476  -0.447   2.747  1.00  0.00           H  
HETATM   97  H51 UNL     1       4.861  -1.992  -1.612  1.00  0.00           H  
HETATM   98  H52 UNL     1       6.135  -3.702   0.224  1.00  0.00           H  
HETATM   99  H53 UNL     1       7.206  -2.560  -1.777  1.00  0.00           H  
HETATM  100  H54 UNL     1       7.494  -2.323  -0.070  1.00  0.00           H  
HETATM  101  H55 UNL     1       6.827  -0.294  -2.304  1.00  0.00           H  
HETATM  102  H56 UNL     1       8.445  -0.592  -1.753  1.00  0.00           H  
HETATM  103  H57 UNL     1       6.194   1.034  -0.528  1.00  0.00           H  
HETATM  104  H58 UNL     1       7.739   1.583  -1.101  1.00  0.00           H  
HETATM  105  H59 UNL     1       7.592   1.987   1.085  1.00  0.00           H  
HETATM  106  H60 UNL     1       6.962   0.460   1.620  1.00  0.00           H  
HETATM  107  H61 UNL     1       9.247  -0.563   1.262  1.00  0.00           H  
HETATM  108  H62 UNL     1       9.129   0.767   2.512  1.00  0.00           H  
HETATM  109  H63 UNL     1      11.118   1.118   1.610  1.00  0.00           H  
HETATM  110  H64 UNL     1      10.135   2.361   0.851  1.00  0.00           H  
HETATM  111  H65 UNL     1       9.962   1.146  -1.246  1.00  0.00           H  
HETATM  112  H66 UNL     1      11.577   1.610  -0.824  1.00  0.00           H  
HETATM  113  H67 UNL     1      11.648  -0.549  -1.750  1.00  0.00           H  
HETATM  114  H68 UNL     1      10.335  -1.194  -0.783  1.00  0.00           H  
HETATM  115  H69 UNL     1      11.815  -1.193   1.275  1.00  0.00           H  
HETATM  116  H70 UNL     1      12.224  -2.232  -0.108  1.00  0.00           H  
HETATM  117  H71 UNL     1      14.181  -0.931  -0.644  1.00  0.00           H  
HETATM  118  H72 UNL     1      14.103  -1.640   0.951  1.00  0.00           H  
HETATM  119  H73 UNL     1      15.348   0.332   1.070  1.00  0.00           H  
HETATM  120  H74 UNL     1      13.909   0.526   2.104  1.00  0.00           H  
HETATM  121  H75 UNL     1      13.038   2.283   0.648  1.00  0.00           H  
HETATM  122  H76 UNL     1      14.707   2.495   1.104  1.00  0.00           H  
HETATM  123  H77 UNL     1      14.202   3.030  -1.298  1.00  0.00           H  
HETATM  124  H78 UNL     1      13.816   1.303  -1.591  1.00  0.00           H  
HETATM  125  H79 UNL     1      16.029   1.906  -2.328  1.00  0.00           H  
HETATM  126  H80 UNL     1      16.087   0.602  -1.118  1.00  0.00           H  
HETATM  127  H81 UNL     1      17.828   2.578  -0.970  1.00  0.00           H  
HETATM  128  H82 UNL     1      16.894   2.086   0.546  1.00  0.00           H  
HETATM  129  H83 UNL     1      16.467   3.584  -0.366  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   88   89
CONECT   23   24   90   91
CONECT   24   25   25   26
CONECT   26   27   92
CONECT   27   28   30   93
CONECT   28   29   94   95
CONECT   29   96
CONECT   30   31   32   97
CONECT   31   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46  127  128  129
END

HMDB0011769
     RDKit          3D
Cer(d18:0/24:1(15Z))
129128  0  0  0  0  0  0  0  0999 V2000
  -17.5365    0.2161    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3004    0.5123   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0560    1.1863   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7473    2.5259   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5381    2.6818    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3859    1.9066    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0416    2.3048    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0068    1.4141    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420    1.6442    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8861    0.7301    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3614   -0.6510    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5558   -1.6530    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -1.7402    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -2.0957   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045   -2.2606   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -1.0938   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -1.5856   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.5799   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -0.0838    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    0.8716    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.1203   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -1.0410    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.8602    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -1.1899    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.0235    0.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -1.9450    0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -1.4556    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2565   -2.0074    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -1.4370    2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -2.1230   -0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3827   -3.5229   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.8352   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4096   -0.5259   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    0.6856   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    0.8411    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    0.5822    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.2369    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068    0.9077   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391   -0.4934   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428   -1.0816    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6268   -0.7289    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    0.4607    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0082    1.8211    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4211    1.9982   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8562    1.6888   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8299    2.5504   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1820    0.9567    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1903   -0.7204    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6534   -0.0886    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3532   -0.4626   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2259    1.0515   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1530    0.5016   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1247    1.3001   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4894    3.2541   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7785    2.8486   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2890    3.7710    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4199    2.4983    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5020    0.8139    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2819    2.1908    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7784    3.3454    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0188    2.2085   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4106    0.3993    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1159    1.6753    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    2.6508    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8538    1.0163   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4350   -0.8160    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1893   -0.8082   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6203   -1.4487    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0079   -2.6626    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296   -0.8372    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6825   -2.5635    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2535   -1.3187   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3567   -3.0338   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -2.6222   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451   -3.1070   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.2318   -1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -0.8262   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -1.8394   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -2.5058   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.2507   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.0615   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.5723    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -0.8356    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.1243    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    1.7669   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.1115   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.8663    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -0.6383    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -1.6982    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -2.8029    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -2.3087   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.9732    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.3830    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -1.7500    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -3.1065    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.4465    2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.9920   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.7020    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.5597   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -2.3226   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -0.2940   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -0.5917   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    1.0339   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385    1.5834   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916    1.9868    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.4600    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465   -0.5633    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1292    0.7673    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1177    1.1182    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353    2.3605    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9618    1.1457   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765    1.6100   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478   -0.5494   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3351   -1.1939   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8151   -1.1929    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244   -2.2318   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1812   -0.9312   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1030   -1.6397    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3482    0.3315    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9095    0.5263    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0380    2.2828    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7066    2.4946    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2024    3.0300   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8164    1.3030   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0287    1.9056   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0874    0.6022   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8282    2.5780   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8941    2.0864    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4668    3.5844   -0.3659 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

Value	Source
C24:1DH Cer	ChEBI
N-(15Z-Tetracosenoyl)-dihydroceramide	ChEBI
N-(15Z-Tetracosenoyl)-sphinganine	ChEBI
N-(Tetracos-15cis-enoyl)sphinganine	ChEBI
N-15Z-C24:1 Sphinganine	ChEBI
N-[(15Z)-Tetracosenoyl]dihydrosphingosine	ChEBI
N-Nervonoyldihydrosphingosine	ChEBI
N-Nervonoylsphinganine	ChEBI
Ceramide	HMDB
Ceramide(D18:0/24:1(15Z))	HMDB
N-(15Z-Tetracosenoyl)-dihydrosphingosine	HMDB
N-(15Z-Tetracosenoyl)-D-erythro-sphinganine	HMDB
Cer(D18:0/24:1(15Z))	ChEBI

Chemical Formula

C₄₂H₈₃NO₃

Average Molecular Weight

650.1133

Monoisotopic Molecular Weight

649.637295527

IUPAC Name

(15Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

Traditional Name

C24:1DH cer

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1

InChI Key

YUULKFVZRXQHPM-ATHUGRIKSA-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

C24:1-sphinganine (CHEBI:74130 )
N-acylsphinganines (dihydroceramides) (LMSP02020011 )

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (PMID: 24214972)

Endocrine system disorder

Diabetes mellitus (PMID: 17588815)

Nervous system disorder

Central nervous system disorder

Neurodegenerative disease (PMID: 17588815)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0011769)
Extracellular (HMDB: HMDB0011769)
Golgi apparatus membrane (PMID: 12408751)
Cell membrane (PMID: 12408751)

Organelle

Endoplasmic reticulum (PMID: 12408751)

Cell

All cells and tissues (HMDB: HMDB0011769)

Source

Exogenous

Exogenous (HMDB: HMDB0011769)

Food

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0011769)

Process

Naturally occurring process

Biological process

Cellular process

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	10.39	ALOGPS
logP	14.27	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	0.034	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	38	ChemAxon
Refractivity	202.74 m³·mol⁻¹	ChemAxon
Polarizability	89.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	274.302	31661259
DarkChem	[M-H]-	261.563	31661259
DeepCCS	[M+H]+	275.406	30932474
DeepCCS	[M-H]-	273.01	30932474
DeepCCS	[M-2H]-	305.894	30932474
DeepCCS	[M+Na]+	281.319	30932474
AllCCS	[M+H]+	282.1	32859911
AllCCS	[M+H-H2O]+	281.7	32859911
AllCCS	[M+NH4]+	282.5	32859911
AllCCS	[M+Na]+	282.6	32859911
AllCCS	[M-H]-	267.0	32859911
AllCCS	[M+Na-2H]-	271.4	32859911
AllCCS	[M+HCOO]-	276.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:0/24:1(15Z))	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	3782.7	Standard polar	33892256
Cer(d18:0/24:1(15Z))	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	4053.2	Standard non polar	33892256
Cer(d18:0/24:1(15Z))	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC	5059.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:0/24:1(15Z)),1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C	5031.8	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),1TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	4995.1	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),1TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4862.2	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C	4927.7	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4866.3	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C	4833.3	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4840.7	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4547.3	Standard non polar	33892256
Cer(d18:0/24:1(15Z)),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4609.1	Standard polar	33892256
Cer(d18:0/24:1(15Z)),1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5243.3	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),1TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	5242.5	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),1TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5109.1	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5451.4	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TBDMS,isomer #2	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5369.9	Semi standard non polar	33892256
Cer(d18:0/24:1(15Z)),2TBDMS,isomer #3	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)CCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5314.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:0/24:1) GC-MS ("Cer(d18:0/24:1(15Z)),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Cer(d18:0/24:1) 10V, Positive-QTOF	splash10-0udi-0000009000-a65c953744cc2d2e8548	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 20V, Positive-QTOF	splash10-0uxr-0050009000-637c2c9258800952e62f	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 40V, Positive-QTOF	splash10-00lr-0090005000-2d246cf9eadf720d35c7	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 10V, Positive-QTOF	splash10-0udi-0000009000-13ac87f42e4669f45e03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 20V, Positive-QTOF	splash10-0uxr-0050009000-0b4a74bde7aa09020442	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 40V, Positive-QTOF	splash10-00lr-0090005000-a36518b32f18b176defa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 10V, Negative-QTOF	splash10-0002-0000009000-1291f1515f82f39bf015	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 20V, Negative-QTOF	splash10-0002-0010009000-9a6bdf00a5ba6478358f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 40V, Negative-QTOF	splash10-00kb-0022009000-17f3e60979b77a8615f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 10V, Positive-QTOF	splash10-0a4i-0000009000-c5cb4fa38a3177776a50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 20V, Positive-QTOF	splash10-0a4i-0000009000-c5cb4fa38a3177776a50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:0/24:1) 40V, Positive-QTOF	splash10-000i-0000009000-28eaa8cbf7f8fc05a030	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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 and Quantified	0.552 +/- 0.003 uM	Adult (>18 years old)	Both	Normal	20671299	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

FDB028439

KNApSAcK ID

Not Available

Chemspider ID

4446689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283576

PDB ID

Not Available

ChEBI ID

74130

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 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. [PubMed:7701566 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 66 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Galactocerebrosidase

General function:: Involved in galactosylceramidase activity
Specific function:: Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:: GALC
Uniprot ID:: P54803
Molecular weight:: 77062.86

Enzyme Details

2. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

3. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

4. Phosphatidylcholine:ceramide cholinephosphotransferase 2

General function:: Involved in catalytic activity
Specific function:: Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Required for cell growth
Gene Name:: SGMS2
Uniprot ID:: Q8NHU3
Molecular weight:: 42279.8

Enzyme Details

5. Phosphatidylcholine:ceramide cholinephosphotransferase 1

General function:: Involved in catalytic activity
Specific function:: Bidirectional lipid cholinephosphotransferase capable of converting phosphatidylcholine (PC) and ceramide to sphingomyelin (SM) and diacylglycerol (DAG) and vice versa. Direction is dependent on the relative concentrations of DAG and ceramide as phosphocholine acceptors. Directly and specifically recognizes the choline head group on the substrate. Also requires two fatty chains on the choline-P donor molecule in order to be recognized efficiently as a substrate. Does not function strictly as a SM synthase. Suppresses BAX-mediated apoptosis and also prevents cell death in response to stimuli such as hydrogen peroxide, osmotic stress, elevated temperature and exogenously supplied sphingolipids. May protect against cell death by reversing the stress-inducible increase in levels of proapoptotic ceramide. Required for cell growth
Gene Name:: SGMS1
Uniprot ID:: Q86VZ5
Molecular weight:: 49207.3

Enzyme Details

6. Sphingomyelin phosphodiesterase

General function:: Involved in hydrolase activity
Specific function:: Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:: SMPD1
Uniprot ID:: P17405
Molecular weight:: 69935.53

Enzyme Details

7. Ceramide glucosyltransferase

General function:: Cell wall/membrane/envelope biogenesis
Specific function:: Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:: UGCG
Uniprot ID:: Q16739
Molecular weight:: 44853.255

Enzyme Details

8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Only showing the first 10 proteins. There are 66 proteins in total.

Show all enzymes and transporters

Showing metabocard for Cer(d18:0/24:1) (HMDB0011769)

MOL for HMDB0011769 (Cer(d18:0/24:1))

3D MOL for HMDB0011769 (Cer(d18:0/24:1))

3D SDF for HMDB0011769 (Cer(d18:0/24:1))

3D-SDF for HMDB0011769 (Cer(d18:0/24:1))

PDB for HMDB0011769 (Cer(d18:0/24:1))

3D PDB for HMDB0011769 (Cer(d18:0/24:1))

SMILES for HMDB0011769 (Cer(d18:0/24:1))

INCHI for HMDB0011769 (Cer(d18:0/24:1))

Structure for HMDB0011769 (Cer(d18:0/24:1))

3D Structure for HMDB0011769 (Cer(d18:0/24:1))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes