MiMeDB: Showing metabocard for Cer(d18:0/16:0) (MMDBc0000653)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:52:00 UTC

Update Date

2024-04-30 19:33:25 UTC

Metabolite ID

MMDBc0000653

Metabolite Identification

Common Name

Cer(d18:0/16:0)

Description

Cer(d18:0/16:0), also known as N-hexadecanoyl-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(d18:0/16:0) is a colorless solid that consists of a saturated 18-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


  Mrv0541 02241201532D          

 38 37  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
    7.7554   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843   -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
   12.7567   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712   -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
   14.9001   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146   -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
    7.0409   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264   -4.1724    0.0000 C   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  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 20  1  0  0  0  0
 35 36  2  0  0  0  0
 37 22  1  0  0  0  0
 38 37  1  0  0  0  0
M  END

HMDB0011760
     RDKit          3D
Cer(d18:0/16:0)
107106  0  0  0  0  0  0  0  0999 V2000
  -13.6377   -1.7585    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485   -0.5678    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3426    0.3499    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    0.8773    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0329    1.8184   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7990    1.0726   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8158    1.9963   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677    1.2365   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    0.5692   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.1820   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    0.5545   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    1.5923   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.9540    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.1079    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    0.2355    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -1.0441    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -2.1072    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -0.9957    1.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.9775    1.6173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423   -2.4191    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -3.1134    2.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -0.1090    0.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7715    1.2327    0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.6050   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.1880   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    0.1313   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    0.7776   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.2773   -2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -1.1694   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -1.6721   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1117   -1.1415   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0259   -1.7985   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -1.5549    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   -0.2024    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    0.6039    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900    1.0006   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7972    1.8034    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055    0.8897    0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9583   -2.5882    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4766   -1.4334    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7713   -2.0337    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0963    0.0598    2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6808   -0.9268    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4313   -0.2708    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0686    1.1970    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8590    1.5027    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2797    0.0684   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8584    2.7390    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5809    2.1632   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0541    0.2328   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2773    0.7995    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3043    2.4531   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808    2.8152   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770    1.9804   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9241    0.5107   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5895   -0.1477   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892    1.3487   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477   -1.0483   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919   -0.7497   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075    1.0883   -2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.1861   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    2.1787   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    2.3097   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947    0.6252    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    1.7980    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -1.0551    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.4872    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.9603    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.5994   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.3623    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.6948    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -2.3096    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -2.9535    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -2.5208    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.1823    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.7152    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.6614   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.6687   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.2864   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879    1.2430   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.5157    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -0.9512   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    1.8856   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    0.7040   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486    0.8151   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.5111   -3.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840   -1.3724   -3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -1.8499   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -1.5921   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8076   -2.7858   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537   -1.5085   -2.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2214   -0.0600   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462   -2.9503   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681   -1.8294   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -2.1556    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -2.0342    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123   -0.3339    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    0.4467    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    0.0922    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130    1.5756    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113    0.1996   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    1.6788   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    2.6771    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1077    2.0464   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5877   -0.1357    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8355    1.2123    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6780    0.9407    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 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
 36 37  1  0
 37 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
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  9 57  1  0
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 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 19 71  1  1
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  1
 23 76  1  0
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 35100  1  0
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 37104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
M  END


  Mrv0541 02241201532D          

 38 37  0  0  1  0            999 V2000
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   18.4587   -2.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
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  4 19  1  1  0  0  0
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 35 20  1  0  0  0  0
 35 36  2  0  0  0  0
 37 22  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000653

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1

> <INCHI_KEY>
GCGTXOVNNFGTPQ-JHOUSYSJSA-N

> <FORMULA>
C34H69NO3

> <MOLECULAR_WEIGHT>
539.9166

> <EXACT_MASS>
539.527745079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80646599139381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
11.071369340333336

> <ALOGPS_LOGS>
-7.11

> <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>
164.81310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C16DH cer

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011760
     RDKit          3D
Cer(d18:0/16:0)
107106  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 19 71  1  1
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  1
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
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      14.477  -7.788   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.810  -8.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.144  -7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.478  -8.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.811  -7.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.145  -8.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.479  -7.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.813  -8.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.146  -7.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.480  -8.558   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.814  -7.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.147  -8.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.481  -7.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.815  -8.558   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      31.815 -10.098   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.143  -8.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.809  -7.788   0.000  0.00  0.00           C+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   35                                                       
CONECT   21   18                                                            
CONECT   22   23   37                                                       
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   20   36                                                  
CONECT   36   35                                                            
CONECT   37   22   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0011760
HETATM    1  C1  UNL     1     -13.638  -1.758   1.519  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.249  -0.568   2.333  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.343   0.350   1.547  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.991   0.877   0.285  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.033   1.818  -0.458  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.799   1.073  -0.836  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.816   1.996  -1.541  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.568   1.237  -1.971  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.902   0.569  -0.818  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.676  -0.182  -1.133  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.487   0.555  -1.646  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.040   1.592  -0.609  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.817   0.954   0.707  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.828  -0.108   0.870  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.392   0.235   0.676  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.576  -1.044   0.973  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.262  -2.107   0.902  1.00  0.00           O  
HETATM   18  N1  UNL     1      -0.229  -0.996   1.296  1.00  0.00           N  
HETATM   19  C17 UNL     1       1.092  -0.977   1.617  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.742  -2.419   1.695  1.00  0.00           C  
HETATM   21  O2  UNL     1       1.073  -3.113   2.711  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.065  -0.109   0.905  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.772   1.233   0.903  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.344  -0.605  -0.457  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.393   0.188  -1.243  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.670   0.131  -0.505  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.870   0.778  -1.065  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.363   0.277  -2.386  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.687  -1.169  -2.401  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.725  -1.672  -1.480  1.00  0.00           C  
HETATM   31  C27 UNL     1       9.112  -1.142  -1.664  1.00  0.00           C  
HETATM   32  C28 UNL     1      10.026  -1.799  -0.665  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.754  -1.555   0.752  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.767  -0.202   1.327  1.00  0.00           C  
HETATM   35  C31 UNL     1      11.009   0.604   1.282  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.490   1.001  -0.075  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.797   1.803   0.035  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.805   0.890   0.702  1.00  0.00           C  
HETATM   39  H1  UNL     1     -13.958  -2.588   2.193  1.00  0.00           H  
HETATM   40  H2  UNL     1     -14.477  -1.433   0.846  1.00  0.00           H  
HETATM   41  H3  UNL     1     -12.771  -2.034   0.891  1.00  0.00           H  
HETATM   42  H4  UNL     1     -14.096   0.060   2.676  1.00  0.00           H  
HETATM   43  H5  UNL     1     -12.681  -0.927   3.241  1.00  0.00           H  
HETATM   44  H6  UNL     1     -11.431  -0.271   1.323  1.00  0.00           H  
HETATM   45  H7  UNL     1     -12.069   1.197   2.222  1.00  0.00           H  
HETATM   46  H8  UNL     1     -13.859   1.503   0.596  1.00  0.00           H  
HETATM   47  H9  UNL     1     -13.280   0.068  -0.403  1.00  0.00           H  
HETATM   48  H10 UNL     1     -11.858   2.739   0.124  1.00  0.00           H  
HETATM   49  H11 UNL     1     -12.581   2.163  -1.386  1.00  0.00           H  
HETATM   50  H12 UNL     1     -11.054   0.233  -1.465  1.00  0.00           H  
HETATM   51  H13 UNL     1     -10.277   0.799   0.120  1.00  0.00           H  
HETATM   52  H14 UNL     1     -10.304   2.453  -2.421  1.00  0.00           H  
HETATM   53  H15 UNL     1      -9.581   2.815  -0.838  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.877   1.980  -2.417  1.00  0.00           H  
HETATM   55  H17 UNL     1      -8.924   0.511  -2.742  1.00  0.00           H  
HETATM   56  H18 UNL     1      -8.589  -0.148  -0.280  1.00  0.00           H  
HETATM   57  H19 UNL     1      -7.689   1.349  -0.027  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.948  -1.048  -1.834  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.392  -0.750  -0.194  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.707   1.088  -2.587  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.696  -0.186  -1.861  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.178   2.179  -0.963  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.889   2.310  -0.520  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.795   0.625   1.166  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.506   1.798   1.416  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.094  -1.055   0.298  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.911  -0.487   1.942  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.123   0.960   1.473  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.077   0.599  -0.283  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.241  -2.362   1.472  1.00  0.00           H  
HETATM   71  H33 UNL     1       1.209  -0.695   2.763  1.00  0.00           H  
HETATM   72  H34 UNL     1       2.813  -2.310   1.870  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.569  -2.953   0.755  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.513  -2.521   3.251  1.00  0.00           H  
HETATM   75  H37 UNL     1       3.026  -0.182   1.528  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.170   1.715   1.634  1.00  0.00           H  
HETATM   77  H39 UNL     1       2.757  -1.661  -0.467  1.00  0.00           H  
HETATM   78  H40 UNL     1       1.400  -0.669  -1.039  1.00  0.00           H  
HETATM   79  H41 UNL     1       3.428  -0.286  -2.251  1.00  0.00           H  
HETATM   80  H42 UNL     1       2.988   1.243  -1.282  1.00  0.00           H  
HETATM   81  H43 UNL     1       4.467   0.516   0.539  1.00  0.00           H  
HETATM   82  H44 UNL     1       4.927  -0.951  -0.298  1.00  0.00           H  
HETATM   83  H45 UNL     1       5.686   1.886  -1.113  1.00  0.00           H  
HETATM   84  H46 UNL     1       6.724   0.704  -0.320  1.00  0.00           H  
HETATM   85  H47 UNL     1       7.349   0.815  -2.565  1.00  0.00           H  
HETATM   86  H48 UNL     1       5.724   0.511  -3.236  1.00  0.00           H  
HETATM   87  H49 UNL     1       7.084  -1.372  -3.447  1.00  0.00           H  
HETATM   88  H50 UNL     1       5.813  -1.850  -2.338  1.00  0.00           H  
HETATM   89  H51 UNL     1       7.400  -1.592  -0.393  1.00  0.00           H  
HETATM   90  H52 UNL     1       7.808  -2.786  -1.643  1.00  0.00           H  
HETATM   91  H53 UNL     1       9.454  -1.509  -2.676  1.00  0.00           H  
HETATM   92  H54 UNL     1       9.221  -0.060  -1.688  1.00  0.00           H  
HETATM   93  H55 UNL     1       9.746  -2.950  -0.788  1.00  0.00           H  
HETATM   94  H56 UNL     1      11.068  -1.829  -0.955  1.00  0.00           H  
HETATM   95  H57 UNL     1      10.534  -2.156   1.338  1.00  0.00           H  
HETATM   96  H58 UNL     1       8.762  -2.034   1.050  1.00  0.00           H  
HETATM   97  H59 UNL     1       9.512  -0.334   2.433  1.00  0.00           H  
HETATM   98  H60 UNL     1       8.931   0.447   0.960  1.00  0.00           H  
HETATM   99  H61 UNL     1      11.847   0.092   1.853  1.00  0.00           H  
HETATM  100  H62 UNL     1      10.813   1.576   1.836  1.00  0.00           H  
HETATM  101  H63 UNL     1      11.711   0.200  -0.771  1.00  0.00           H  
HETATM  102  H64 UNL     1      10.736   1.679  -0.590  1.00  0.00           H  
HETATM  103  H65 UNL     1      12.604   2.677   0.677  1.00  0.00           H  
HETATM  104  H66 UNL     1      13.108   2.046  -0.993  1.00  0.00           H  
HETATM  105  H67 UNL     1      13.588  -0.136   0.314  1.00  0.00           H  
HETATM  106  H68 UNL     1      14.835   1.212   0.403  1.00  0.00           H  
HETATM  107  H69 UNL     1      13.678   0.941   1.791  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   18
CONECT   18   19   70
CONECT   19   20   22   71
CONECT   20   21   72   73
CONECT   21   74
CONECT   22   23   24   75
CONECT   23   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   93   94
CONECT   33   34   95   96
CONECT   34   35   97   98
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38  105  106  107
END

HMDB0011760
     RDKit          3D
Cer(d18:0/16:0)
107106  0  0  0  0  0  0  0  0999 V2000
  -13.6377   -1.7585    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485   -0.5678    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3426    0.3499    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9910    0.8773    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0329    1.8184   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7990    1.0726   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8158    1.9963   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5677    1.2365   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    0.5692   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.1820   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    0.5545   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    1.5923   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.9540    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.1079    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
C16DH Cer	ChEBI
DHC-a 18:0/16:0	ChEBI
N-(Hexadecanoyl)-dihydroceramide	ChEBI
N-(Hexadecanoyl)-sphinganine	ChEBI
N-(Palmitoyl)-dihydroceramide	ChEBI
N-Hexadecanoyldihydroceramide	ChEBI
N-Hexadecanoyldihydrosphingosine	ChEBI
N-Palmitoyldihydroceramide	ChEBI
N-Palmitoyldihydrosphingosine	ChEBI
N-Palmitoylsphinganine	ChEBI
Ceramide	HMDB
Ceramide(D18:0/16:0)	HMDB
N-(Hexadecanoyl)-dihydrosphingosine	HMDB
N-(Hexadecanoyl)-D-erythro-sphinganine	HMDB
(2S,3R)-2-N-Palmitoyloctadecasphinganine	HMDB
C16-Dihydroceramide	HMDB
N-Hexadecanoylsphinganine	HMDB
N-Palmitoyl sphinganine	HMDB
N-Palmitoyl-D(+)-erythro-sphinganine	HMDB
N-Palmitoyl-sphinganine	HMDB
Cer(d18:0/16:0)	HMDB

Molecular Formula

C₃₄H₆₉NO₃

Average Mass

539.9166

Monoisotopic Mass

539.527745079

IUPAC Name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide

Traditional Name

C16DH cer

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1

InChI Key

GCGTXOVNNFGTPQ-JHOUSYSJSA-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 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

dihydroceramide (CHEBI:67042 )
N-acylsphinganines (dihydroceramides) (LMSP02020001 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	9.44	ALOGPS
logP	11.07	ChemAxon
logS	-7.1	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	31	ChemAxon
Refractivity	164.81 m³·mol⁻¹	ChemAxon
Polarizability	73.81 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-4341976000-d1998545e42653fb2fc3	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Cer(d18:0/16:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-0422f982c25b3654f076	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-0050090000-f49cbabeec31a5dcde0d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c0-0090050000-368a3b39652565b388dd	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-21ff866e5e4a07849e7c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-0050090000-60ae35e227382fa1241c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c0-0090050000-b4c163fbd83370809aee	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-c13a080bf1fdfb8329cf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0010090000-395fb31e5fdba9428fb4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-0040090000-daca485f6a3e80f4073d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-7ced1facabcfbd3e5559	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-7ced1facabcfbd3e5559	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000190000-2d15d5fbdc988e27f710	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Placenta
Urine

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191985	Galactocerebrosidase	Enzyme	P54803	Homo sapiens
MMDBp0192100	Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1	Unknown	Q8N5D6	Homo sapiens
MMDBp0192203	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase	Enzyme	Q9Y2B2	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192396	Sphingomyelin phosphodiesterase	Enzyme	P17405	Homo sapiens
MMDBp0192465	Ceramide glucosyltransferase	Enzyme	Q16739	Homo sapiens
MMDBp0192558	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q	Enzyme	Q9BRB3	Homo sapiens
MMDBp0192559	Phosphatidylinositol N-acetylglucosaminyltransferase subunit A	Enzyme	P37287	Homo sapiens
MMDBp0192560	Phosphatidylinositol N-acetylglucosaminyltransferase subunit H	Enzyme	Q14442	Homo sapiens
MMDBp0192561	Phosphatidylinositol N-acetylglucosaminyltransferase subunit P	Enzyme	P57054	Homo sapiens
MMDBp0192562	Phosphatidylinositol N-acetylglucosaminyltransferase subunit C	Enzyme	Q92535	Homo sapiens
MMDBp0192661	Sphingosine-1-phosphate lyase 1	Enzyme	O95470	Homo sapiens
MMDBp0192688	Sphingosine kinase 1	Unknown	Q9NYA1	Homo sapiens
MMDBp0192690	Acid ceramidase	Enzyme	Q13510	Homo sapiens
MMDBp0192695	Ectonucleotide pyrophosphatase/phosphodiesterase family member 7	Unknown	Q6UWV6	Homo sapiens
MMDBp0192696	Sphingomyelin phosphodiesterase 2	Unknown	O60906	Homo sapiens
MMDBp0192707	2-hydroxyacylsphingosine 1-beta-galactosyltransferase	Enzyme	Q16880	Homo sapiens
MMDBp0192889	Collagen type IV alpha-3-binding protein	Enzyme	Q9Y5P4	Homo sapiens
MMDBp0192976	Ceramide kinase	Unknown	Q8TCT0	Homo sapiens
MMDBp0193223	Ganglioside GM2 activator	Enzyme	P17900	Homo sapiens
MMDBp0193267	Glucosylceramidase	Enzyme	P04062	Homo sapiens
MMDBp0193531	T-cell surface glycoprotein CD1e, membrane-associated	Enzyme	P15812	Homo sapiens
MMDBp0193636	Epididymal secretory protein E1	Enzyme	P61916	Homo sapiens
MMDBp0193670	Ceramide synthase 1	Enzyme	P27544	Homo sapiens
MMDBp0193673	Antigen-presenting glycoprotein CD1d	Enzyme	P15813	Homo sapiens
MMDBp0193742	GPI mannosyltransferase 1	Enzyme	Q9H3S5	Homo sapiens
MMDBp0193755	Phosphatidylinositol-glycan biosynthesis class W protein	Enzyme	Q7Z7B1	Homo sapiens
MMDBp0193805	Phosphatidylinositol-glycan biosynthesis class X protein	Enzyme	Q8TBF5	Homo sapiens
MMDBp0193806	GPI mannosyltransferase 4	Enzyme	Q86VD9	Homo sapiens
MMDBp0194033	Lactosylceramide 1,3-N-acetyl-beta-D-glucosaminyltransferase	Enzyme	Q9BYG0	Homo sapiens
MMDBp0194037	Sphingomyelin phosphodiesterase 3	Unknown	Q9NY59	Homo sapiens
MMDBp0194044	Beta-1,3-galactosyltransferase 5	Enzyme	Q9Y2C3	Homo sapiens
MMDBp0194119	GPI mannosyltransferase 3	Enzyme	Q92521	Homo sapiens
MMDBp0194120	Phosphatidylinositol-glycan biosynthesis class F protein	Enzyme	Q07326	Homo sapiens
MMDBp0194121	GPI ethanolamine phosphate transferase 2	Enzyme	Q5H8A4	Homo sapiens
MMDBp0194122	GPI ethanolamine phosphate transferase 1	Enzyme	O95427	Homo sapiens
MMDBp0194123	GPI ethanolamine phosphate transferase 3	Enzyme	Q8TEQ8	Homo sapiens
MMDBp0194124	GPI transamidase component PIG-S	Enzyme	Q96S52	Homo sapiens
MMDBp0194125	GPI transamidase component PIG-T	Enzyme	Q969N2	Homo sapiens
MMDBp0194126	Phosphatidylinositol glycan anchor biosynthesis class U protein	Enzyme	Q9H490	Homo sapiens
MMDBp0194127	GPI mannosyltransferase 2	Enzyme	Q9NUD9	Homo sapiens
MMDBp0194128	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Y	Enzyme	Q3MUY2	Homo sapiens
MMDBp0194133	Pleckstrin homology domain-containing family A member 8	Unknown	Q96JA3	Homo sapiens
MMDBp0195538	Sphingomyelin phosphodiesterase 4	Unknown	Q9NXE4	Homo sapiens
MMDBp0195879	Putative neutral ceramidase C	Enzyme	P0C7U2	Homo sapiens
MMDBp0195880	Alkaline ceramidase 2	Enzyme	Q5QJU3	Homo sapiens
MMDBp0195881	Neutral ceramidase	Enzyme	Q9NR71	Homo sapiens
MMDBp0195885	Non-lysosomal glucosylceramidase	Enzyme	Q9HCG7	Homo sapiens
MMDBp0196227	Alkaline ceramidase 1	Enzyme	Q8TDN7	Homo sapiens
MMDBp0196313	Killer cell lectin-like receptor subfamily B member 1	Unknown	Q12918	Homo sapiens
MMDBp0196460	Protein FAN	Enzyme	Q92636	Homo sapiens
MMDBp0196494	Ceramide synthase 5	Unknown	Q8N5B7	Homo sapiens
MMDBp0196495	ATP-binding cassette sub-family A member 7	Unknown	Q8IZY2	Homo sapiens
MMDBp0196528	GPI-anchor transamidase	Enzyme	Q92643	Homo sapiens
MMDBp0196556	Glycosylphosphatidylinositol anchor attachment 1 protein	Unknown	O43292	Homo sapiens
MMDBp0196557	Protein PLEKHA9	Unknown	O95397	Homo sapiens
MMDBp0196558	Glycolipid transfer protein domain-containing protein 2	Unknown	A6NH11	Homo sapiens
MMDBp0196559	Putative uncharacterized protein PLEKHA8	Unknown	B5MDU3	Homo sapiens
MMDBp0196560	T-cell surface glycoprotein CD1a	Unknown	P06126	Homo sapiens
MMDBp0196561	Glycolipid transfer protein domain-containing protein 1	Unknown	Q5TA50	Homo sapiens
MMDBp0196562	T-cell surface glycoprotein CD1c	Unknown	P29017	Homo sapiens
MMDBp0196563	Lipopolysaccharide-binding protein	Unknown	P18428	Homo sapiens
MMDBp0196564	Putative uncharacterized protein DKFZp434L0435	Unknown	Q9UFH6	Homo sapiens
MMDBp0196565	T-cell surface glycoprotein CD1b	Unknown	P29016	Homo sapiens
MMDBp0196566	Glycolipid transfer protein	Unknown	Q9NZD2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human stool; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	1	Human ; Human feces; Human sputum; Human saliva; Human supragingival plaque; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.261	0.0004	uM	Adult (>18 years old)	Both	Normal	HMDB	20671299
Human Placenta	Detected but not Quantified				Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0011760

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028430

KNApSAcK ID

Not Available

Chemspider ID

4446685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283572

PDB ID

Not Available

ChEBI ID

67042

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bowser PA, Gray GM: Sphingomyelinase in pig and human epidermis. J Invest Dermatol. 1978 Jun;70(6):331-5. doi: 10.1111/1523-1747.ep12543516. [PubMed:25935 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. doi: 10.1016/s0968-0004(00)88961-6. [PubMed:7701566 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [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. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
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. doi: 10.1042/BJ20031733. [PubMed:14998372 ]
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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
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 ]
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 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
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.

Showing metabocard for Cer(d18:0/16:0) (MMDBc0000653)

MOL for #<Metabolite:0x00007fdb716357a0>

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Structure for #<Metabolite:0x00007fdb716357a0>

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