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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2020-06-11 22:26:29 UTC

Update Date

2022-11-30 19:53:43 UTC

HMDB ID

HMDB0240683

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d17:1/18:0)

Description

Cer(d17:1/18:0), also known as N-octadecanoyl-heptadecasphing-4-enine, is a ceramide (Cer). Ceramides are members of the class of compounds known as sphingolipids (SPs), or glycosylceramides. SPs are lipids containing a backbone of sphingoid bases (e.g. sphingosine or sphinganine) that are often covalently bound to a fatty acid derivative through N-acylation. SPs are found in cell membranes, particularly in peripheral nerve cells and the cells found in the central nervous system (including the brain and spinal cord). Sphingolipids are extremely versatile molecules that have functions controlling fundamental cellular processes such as cell division, differentiation, and cell death. Impairments associated with sphingolipid metabolism are associated with many common human diseases such as diabetes, various cancers, microbial infections, diseases of the cardiovascular and respiratory systems, Alzheimer’s disease and other neurological syndromes. The biosynthesis and catabolism of sphingolipids involves a large number of intermediate metabolites where many different enzymes are involved. Simple sphingolipids, which include the sphingoid bases and ceramides, make up the early products of the sphingolipid synthetic pathways, while complex sphingolipids may be formed by the addition of head groups to the ceramide template (Wikipedia). In humans, ceramides are phosphorylated to ceramide phosphates (CerPs) through the action of a specific ceramide kinase (CerK). Ceramide phosphates are important metabolites of ceramides as they act as a mediators of the inflammatory response. Ceramides are also one of the hydrolysis byproducts of sphingomyelins (SMs) through the action of the enzyme sphingomyelin phosphodiesterase, which has been identified in the subcellular fractions of human epidermis (PMID: 25935 ) and many other tissues. Ceramides can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID: 14998372 ). Ceramides are key in the biosynthesis of glycosphingolipids and gangliosides. In terms of its appearance and structure, Cer(d17:1/18:0) is a colorless solid that consists of an unsaturated 17-carbon sphingoid base with an attached saturated octadecanoyl fatty acid side chain. In most mammalian SPs, the 18-carbon sphingoid bases are predominant (PMID: 9759481 ).

Structure

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

Cer(d17:1/18:0)
  Mrv1652306122000252D          

 40 39  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0957    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2381    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9522    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6664    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3805    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0946    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2213   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  5  2  1  0  0  0  0
  4 22  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0240683
     RDKit          3D
Cer(d17:1/18:0)
108107  0  0  0  0  0  0  0  0999 V2000
  -13.1907    1.9177   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2452    0.8092    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4701   -0.4834   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5169   -1.5247    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1332   -1.6042   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -0.5526   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    0.5048   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1946    1.5892   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    1.0227   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    0.3710   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -0.2915   -2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.4097   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    0.8305   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    0.3574   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    0.7370    1.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9094   -0.3374    2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.8935    1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0819    3.1159    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.2475    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    1.6023    0.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    1.3899    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.4495    3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.1075    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.7529    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.4748    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -1.7547    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3328    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.6001    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.3309   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964   -2.6050    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -3.3271   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   -3.7033    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055   -2.7211    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -1.6311    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641   -0.6213   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785    0.4368   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    1.4809   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678    2.5132   -2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4439    3.1873   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0762    1.9744   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2251    1.7066    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    2.8586    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5884    0.6547    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2414    1.1683    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5213   -0.3054   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5404   -0.7824   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0050   -2.5234   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6140   -1.6918    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6825   -2.4975    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353   -2.0697   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1314   -0.1166    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720   -0.9587   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2152    0.9646   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    0.0200   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    2.0500   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384    2.3233   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    2.0101   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    0.4686   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    1.0537   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -0.4570   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.8280   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -1.2137   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    1.3451   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -0.2869   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.5123   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -0.3276   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.0326    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -0.9280    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.0585    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    3.2709    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.9209   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    5.0091    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.5581   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.2439    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    1.9728    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    0.9434    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    1.6066    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.5487    3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.2936    3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -1.7647    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -2.5169    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -2.6699    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -3.3318    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.5891   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -0.5788    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -3.2398   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.6563   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -3.1694    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -1.6645    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -2.8557   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -4.3263   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265   -4.3162   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770   -4.4839    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153   -3.3346    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -2.2765    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   -1.9758   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0521   -1.0241    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286   -0.0685    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.0439   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    0.8488   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -0.1092   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    1.0467   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    1.9479   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317    3.2961   -2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1571    1.9923   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8171    4.1348   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531    2.5864   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    3.4150   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
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 15 16  1  0
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 20 21  1  0
 21 22  2  0
 21 23  1  0
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 26 27  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
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  4 48  1  0
  5 49  1  0
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 38105  1  0
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 39108  1  0
M  END

Cer(d17:1/18:0)
  Mrv1652306122000252D          

 40 39  0  0  0  0            999 V2000
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   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9590    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8110    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.6496   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  5  2  1  0  0  0  0
  4 22  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240683

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1

> <INCHI_KEY>
KGEXFGDEDXQZLQ-QKSCFGQVSA-N

> <FORMULA>
C35H69NO3

> <MOLECULAR_WEIGHT>
551.941

> <EXACT_MASS>
551.527745086

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.23859715321542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
11.309923808666671

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489347908069546

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
170.3767

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240683
     RDKit          3D
Cer(d17:1/18:0)
108107  0  0  0  0  0  0  0  0999 V2000
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   11.0524   -0.1092   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    1.0467   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    1.9479   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317    3.2961   -2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1571    1.9923   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8171    4.1348   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531    2.5864   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    3.4150   -0.5913 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  1
 16 68  1  0
 17 69  1  1
 18 70  1  0
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 19 72  1  0
 20 73  1  0
 23 74  1  0
 23 75  1  0
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 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 39108  1  0
M  END

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d17:1/18:0)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.663   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.443   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.880  -1.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    6                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   22                                                       
CONECT    5    2                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0240683
HETATM    1  C1  UNL     1     -13.191   1.918  -0.008  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.245   0.809   0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.470  -0.483  -0.289  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.517  -1.525   0.085  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.133  -1.604  -0.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.130  -0.553  -0.266  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.249   0.505  -1.306  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.195   1.589  -1.135  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.774   1.023  -1.200  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.434   0.371  -2.473  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.114  -0.291  -2.517  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.858   0.410  -2.237  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.689   0.831  -0.847  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.659   0.357  -0.113  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.433   0.737   1.287  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.909  -0.337   2.011  1.00  0.00           O  
HETATM   17  C16 UNL     1      -1.496   1.893   1.451  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.082   3.116   0.803  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.300   4.248   1.044  1.00  0.00           O  
HETATM   20  N1  UNL     1      -0.163   1.602   0.957  1.00  0.00           N  
HETATM   21  C18 UNL     1       0.917   1.390   1.850  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.707   1.450   3.074  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.249   1.107   1.320  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.284   0.753   2.358  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.999  -0.475   3.129  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.818  -1.755   2.428  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.895  -2.333   1.609  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.376  -1.600   0.421  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.475  -2.331  -0.329  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.696  -2.605   0.495  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.677  -3.327  -0.444  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.932  -3.703   0.215  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.805  -2.721   0.850  1.00  0.00           C  
HETATM   34  C30 UNL     1      10.453  -1.631   0.119  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.564  -0.621  -0.544  1.00  0.00           C  
HETATM   36  C32 UNL     1      10.479   0.437  -1.197  1.00  0.00           C  
HETATM   37  C33 UNL     1       9.643   1.481  -1.875  1.00  0.00           C  
HETATM   38  C34 UNL     1      10.568   2.513  -2.506  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.444   3.187  -1.487  1.00  0.00           C  
HETATM   40  H1  UNL     1     -13.076   1.974  -1.114  1.00  0.00           H  
HETATM   41  H2  UNL     1     -14.225   1.707   0.306  1.00  0.00           H  
HETATM   42  H3  UNL     1     -12.837   2.859   0.454  1.00  0.00           H  
HETATM   43  H4  UNL     1     -12.588   0.655   1.545  1.00  0.00           H  
HETATM   44  H5  UNL     1     -11.241   1.168   0.564  1.00  0.00           H  
HETATM   45  H6  UNL     1     -12.521  -0.305  -1.395  1.00  0.00           H  
HETATM   46  H7  UNL     1     -13.540  -0.782  -0.042  1.00  0.00           H  
HETATM   47  H8  UNL     1     -12.005  -2.523  -0.249  1.00  0.00           H  
HETATM   48  H9  UNL     1     -11.614  -1.692   1.239  1.00  0.00           H  
HETATM   49  H10 UNL     1      -9.683  -2.498   0.257  1.00  0.00           H  
HETATM   50  H11 UNL     1     -10.135  -2.070  -1.388  1.00  0.00           H  
HETATM   51  H12 UNL     1      -9.131  -0.117   0.775  1.00  0.00           H  
HETATM   52  H13 UNL     1      -8.072  -0.959  -0.345  1.00  0.00           H  
HETATM   53  H14 UNL     1     -10.215   0.965  -1.366  1.00  0.00           H  
HETATM   54  H15 UNL     1      -9.079   0.020  -2.321  1.00  0.00           H  
HETATM   55  H16 UNL     1      -8.298   2.050  -0.149  1.00  0.00           H  
HETATM   56  H17 UNL     1      -8.338   2.323  -1.926  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.170   2.010  -1.195  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.469   0.469  -0.331  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.572   1.054  -3.364  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.192  -0.457  -2.645  1.00  0.00           H  
HETATM   61  H22 UNL     1      -4.966  -0.828  -3.524  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.112  -1.214  -1.821  1.00  0.00           H  
HETATM   63  H24 UNL     1      -3.748   1.345  -2.878  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.018  -0.287  -2.513  1.00  0.00           H  
HETATM   65  H26 UNL     1      -4.321   1.512  -0.342  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.987  -0.328  -0.600  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.400   1.033   1.780  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.662  -0.928   2.291  1.00  0.00           H  
HETATM   69  H30 UNL     1      -1.410   2.058   2.566  1.00  0.00           H  
HETATM   70  H31 UNL     1      -3.103   3.271   1.234  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.140   2.921  -0.298  1.00  0.00           H  
HETATM   72  H33 UNL     1      -1.876   5.009   1.343  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.040   1.558  -0.074  1.00  0.00           H  
HETATM   74  H35 UNL     1       2.151   0.244   0.597  1.00  0.00           H  
HETATM   75  H36 UNL     1       2.574   1.973   0.695  1.00  0.00           H  
HETATM   76  H37 UNL     1       4.322   0.943   2.075  1.00  0.00           H  
HETATM   77  H38 UNL     1       3.123   1.607   3.147  1.00  0.00           H  
HETATM   78  H39 UNL     1       3.764  -0.549   3.957  1.00  0.00           H  
HETATM   79  H40 UNL     1       2.043  -0.294   3.717  1.00  0.00           H  
HETATM   80  H41 UNL     1       1.858  -1.765   1.805  1.00  0.00           H  
HETATM   81  H42 UNL     1       2.541  -2.517   3.235  1.00  0.00           H  
HETATM   82  H43 UNL     1       4.770  -2.670   2.242  1.00  0.00           H  
HETATM   83  H44 UNL     1       3.501  -3.332   1.227  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.513  -1.589  -0.319  1.00  0.00           H  
HETATM   85  H46 UNL     1       4.700  -0.579   0.521  1.00  0.00           H  
HETATM   86  H47 UNL     1       5.049  -3.240  -0.790  1.00  0.00           H  
HETATM   87  H48 UNL     1       5.781  -1.656  -1.158  1.00  0.00           H  
HETATM   88  H49 UNL     1       6.540  -3.169   1.412  1.00  0.00           H  
HETATM   89  H50 UNL     1       7.211  -1.665   0.781  1.00  0.00           H  
HETATM   90  H51 UNL     1       7.683  -2.856  -1.412  1.00  0.00           H  
HETATM   91  H52 UNL     1       7.117  -4.326  -0.622  1.00  0.00           H  
HETATM   92  H53 UNL     1       9.527  -4.316  -0.553  1.00  0.00           H  
HETATM   93  H54 UNL     1       8.677  -4.484   0.998  1.00  0.00           H  
HETATM   94  H55 UNL     1      10.615  -3.335   1.398  1.00  0.00           H  
HETATM   95  H56 UNL     1       9.271  -2.277   1.775  1.00  0.00           H  
HETATM   96  H57 UNL     1      11.266  -1.976  -0.579  1.00  0.00           H  
HETATM   97  H58 UNL     1      11.052  -1.024   0.881  1.00  0.00           H  
HETATM   98  H59 UNL     1       8.929  -0.068   0.154  1.00  0.00           H  
HETATM   99  H60 UNL     1       8.962  -1.044  -1.345  1.00  0.00           H  
HETATM  100  H61 UNL     1      11.180   0.849  -0.468  1.00  0.00           H  
HETATM  101  H62 UNL     1      11.052  -0.109  -1.972  1.00  0.00           H  
HETATM  102  H63 UNL     1       9.060   1.047  -2.713  1.00  0.00           H  
HETATM  103  H64 UNL     1       8.907   1.948  -1.180  1.00  0.00           H  
HETATM  104  H65 UNL     1       9.932   3.296  -2.977  1.00  0.00           H  
HETATM  105  H66 UNL     1      11.157   1.992  -3.284  1.00  0.00           H  
HETATM  106  H67 UNL     1      11.817   4.135  -1.962  1.00  0.00           H  
HETATM  107  H68 UNL     1      12.353   2.586  -1.251  1.00  0.00           H  
HETATM  108  H69 UNL     1      10.847   3.415  -0.591  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   14   65
CONECT   14   15   66
CONECT   15   16   17   67
CONECT   16   68
CONECT   17   18   20   69
CONECT   18   19   70   71
CONECT   19   72
CONECT   20   21   73
CONECT   21   22   22   23
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39  106  107  108
END

HMDB0240683
     RDKit          3D
Cer(d17:1/18:0)
108107  0  0  0  0  0  0  0  0999 V2000
  -13.1907    1.9177   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2452    0.8092    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4701   -0.4834   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5169   -1.5247    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1332   -1.6042   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1298   -0.5526   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    0.5048   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1946    1.5892   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7739    1.0227   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    0.3710   -2.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136   -0.2915   -2.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.4097   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    0.8305   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    0.3574   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    0.7370    1.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9094   -0.3374    2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.8935    1.4509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0819    3.1159    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    4.2475    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    1.6023    0.9572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    1.3899    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.4495    3.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.1075    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    0.7529    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.4748    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -1.7547    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3328    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.6001    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -2.3309   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964   -2.6050    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -3.3271   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9322   -3.7033    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055   -2.7211    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525   -1.6311    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5641   -0.6213   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785    0.4368   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    1.4809   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678    2.5132   -2.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4439    3.1873   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0762    1.9744   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2251    1.7066    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8373    2.8586    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5884    0.6547    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2414    1.1683    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5213   -0.3054   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5404   -0.7824   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0050   -2.5234   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6140   -1.6918    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6825   -2.4975    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1353   -2.0697   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1314   -0.1166    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720   -0.9587   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2152    0.9646   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    0.0200   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    2.0500   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3384    2.3233   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    2.0101   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    0.4686   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    1.0537   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -0.4570   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -0.8280   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -1.2137   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    1.3451   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -0.2869   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.5123   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -0.3276   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    1.0326    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -0.9280    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    2.0585    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    3.2709    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.9209   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    5.0091    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.5581   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.2439    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    1.9728    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    0.9434    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    1.6066    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.5487    3.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -0.2936    3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -1.7647    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -2.5169    3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704   -2.6699    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -3.3318    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.5891   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -0.5788    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -3.2398   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.6563   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -3.1694    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -1.6645    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -2.8557   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -4.3263   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265   -4.3162   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770   -4.4839    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153   -3.3346    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -2.2765    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   -1.9758   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0521   -1.0241    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286   -0.0685    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621   -1.0439   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    0.8488   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0524   -0.1092   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600    1.0467   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    1.9479   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317    3.2961   -2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1571    1.9923   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8171    4.1348   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531    2.5864   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472    3.4150   -0.5913 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  1
 16 68  1  0
 17 69  1  1
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 23 74  1  0
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 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
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 29 86  1  0
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 30 88  1  0
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 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
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 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
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 39106  1  0
 39107  1  0
 39108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17c18-Ceramide	HMDB
Cer D17:1/18:0	HMDB
Ceramide (D17:1,C18:0)	HMDB
Ceramide (D17:1/18:0)	HMDB
Ceramide(D17:1/18:0)	HMDB
Ceramide	HMDB
N-(Octadecanoyl)-heptadecasphing-4-enine	HMDB
N-(Octadecanoyl)-heptadecasphingosine	HMDB
N-(Octadecanoyl)-heptadecad-erythro-sphingosine	HMDB
N-(Octadecanoyl)-heptadeca4-sphingenine	HMDB
N-(Octadecanoyl)-heptadecad-sphingosine	HMDB
N-(Octadecanoyl)-heptadecasphingenine	HMDB
N-(Octadecanoyl)-heptadecaerythro-4-sphingenine	HMDB
Cer(d17:1/18:0)	HMDB

Chemical Formula

C₃₅H₆₉NO₃

Average Molecular Weight

551.941

Monoisotopic Molecular Weight

551.527745086

IUPAC Name

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

Traditional Name

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

CAS Registry Number

123065-42-9

SMILES

[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1

InChI Key

KGEXFGDEDXQZLQ-QKSCFGQVSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Long-chain ceramides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

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

Cell

All cells and tissues (HMDB: HMDB0240683)

Cellular substructure

Organelle

Endoplasmic reticulum (PMID: 12408751)

Golgi apparatus membrane (PMID: 12408751)
Cell membrane (PMID: 12408751)

Source

Endogenous

Endogenous (HMDB: HMDB0240683)

Process

Naturally occurring process

Biological process

Cellular process

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.66	ALOGPS
logP	11.31	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	170.38 m³·mol⁻¹	ChemAxon
Polarizability	75.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.43	30932474
DeepCCS	[M-H]-	242.939	30932474
DeepCCS	[M-2H]-	277.533	30932474
DeepCCS	[M+Na]+	253.066	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	0.0	32859911
AllCCS	[M+NH4]+	260.3	32859911
AllCCS	[M+Na]+	260.7	32859911
AllCCS	[M-H]-	246.4	32859911
AllCCS	[M+Na-2H]-	0.0	32859911
AllCCS	[M+HCOO]-	251.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.43 minutes	32390414
Predicted by Siyang on May 30, 2022	34.5728 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4820.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	686.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	360.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	302.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	935.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1525.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1214.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	159.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3418.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	983.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2820.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1176.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	710.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	738.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	613.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d17:1/18:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCC	3526.2	Standard polar	33892256
Cer(d17:1/18:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCC	3861.6	Standard non polar	33892256
Cer(d17:1/18:0)	[H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCC	4348.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d17:1/18:0),1TMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	4174.6	Semi standard non polar	33892256
Cer(d17:1/18:0),1TMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC	4215.6	Semi standard non polar	33892256
Cer(d17:1/18:0),1TMS,isomer #3	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	4103.2	Semi standard non polar	33892256
Cer(d17:1/18:0),2TMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	4198.4	Semi standard non polar	33892256
Cer(d17:1/18:0),2TMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	4138.6	Semi standard non polar	33892256
Cer(d17:1/18:0),2TMS,isomer #3	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Cer(d17:1/18:0),3TMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	4181.7	Semi standard non polar	33892256
Cer(d17:1/18:0),3TMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	3937.8	Standard non polar	33892256
Cer(d17:1/18:0),3TMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C	4001.1	Standard polar	33892256
Cer(d17:1/18:0),1TBDMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	4438.1	Semi standard non polar	33892256
Cer(d17:1/18:0),1TBDMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC	4463.9	Semi standard non polar	33892256
Cer(d17:1/18:0),1TBDMS,isomer #3	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4351.3	Semi standard non polar	33892256
Cer(d17:1/18:0),2TBDMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC	4712.6	Semi standard non polar	33892256
Cer(d17:1/18:0),2TBDMS,isomer #2	CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4613.9	Semi standard non polar	33892256
Cer(d17:1/18:0),2TBDMS,isomer #3	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4632.0	Semi standard non polar	33892256
Cer(d17:1/18:0),3TBDMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4916.4	Semi standard non polar	33892256
Cer(d17:1/18:0),3TBDMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4359.4	Standard non polar	33892256
Cer(d17:1/18:0),3TBDMS,isomer #1	CCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	4194.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS ("Cer(d17:1/18:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d17:1/18:0) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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(d17:1/18:0) 10V, Negative-QTOF	splash10-0udi-0000090000-117b0bd831da4956f07d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 20V, Negative-QTOF	splash10-0udi-0010090000-0fb52c7495352df1eb91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 40V, Negative-QTOF	splash10-0gb9-0040090000-8cc2510070cc558a6bdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 10V, Positive-QTOF	splash10-0udi-0000090000-bdebdf224d694832d1b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 20V, Positive-QTOF	splash10-0udi-0050090000-1ad9f31195fdbdea6fb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 40V, Positive-QTOF	splash10-0uyi-0090060000-7ee4c4517edbbfce3b34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 10V, Positive-QTOF	splash10-0a4i-0000090000-05ad2b5f9db536798ac5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 20V, Positive-QTOF	splash10-0a4i-0000090000-05ad2b5f9db536798ac5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d17:1/18:0) 40V, Positive-QTOF	splash10-0006-0000090000-2bad94118204b12f1d57	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8160656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985066

PDB ID

Not Available

ChEBI ID

172405

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cer(d17:1/18:0) (HMDB0240683)

MOL for HMDB0240683 (Cer(d17:1/18:0))

3D MOL for HMDB0240683 (Cer(d17:1/18:0))

3D SDF for HMDB0240683 (Cer(d17:1/18:0))

3D-SDF for HMDB0240683 (Cer(d17:1/18:0))

PDB for HMDB0240683 (Cer(d17:1/18:0))

3D PDB for HMDB0240683 (Cer(d17:1/18:0))

SMILES for HMDB0240683 (Cer(d17:1/18:0))

INCHI for HMDB0240683 (Cer(d17:1/18:0))

Structure for HMDB0240683 (Cer(d17:1/18:0))

3D Structure for HMDB0240683 (Cer(d17:1/18:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra