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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2020-06-11 21:45:30 UTC

Update Date

2022-11-30 19:53:43 UTC

HMDB ID

HMDB0240679

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d18:1/24:2(5Z,9Z))

Description

Ceramides, also known as N-acylsphingosines, consist of a sphingoid base linked to a fatty acid chain via the amine group. Ceramides are one of the hydrolysis byproducts of sphingomyelin via the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase, EC 3.1.4.12) which has been identified in the subcellular fractions of human epidermis and many other tissues (PMID: 25935 ). They 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 to the biosynthesis of glycosphingolipids and gangliosides. Cer(d18:1/24:2(5Z,9Z)), in particular, consists of a monounsaturated 18-carbon dihydroxylated sphingoid base linked to one chain of 5Z,9Z-tetracosadienoic acid.

Structure

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

Cer(d18:1/24:2(5Z,9Z))
  Mrv1652306112023442D          

 47 46  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
  -13.8087    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9051   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3333   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1583   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0148   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7290   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4431   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1572   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8713   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5855   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2996   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0137   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7278   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4419   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1560   -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 23  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
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  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  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0240679
     RDKit          3D
Cer(d18:1/24:2(5Z,9Z))
125124  0  0  0  0  0  0  0  0999 V2000
   16.3895    2.9848    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6233    1.6892    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    0.4957    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9627   -0.8377    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949   -1.3796    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -0.6892    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217   -1.2963    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9883   -0.5115    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232   -0.5874   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    0.0419   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.3082   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -0.0181    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.4959    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    0.1163   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9134   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.4142   -2.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4143    1.6973   -3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.2560   -3.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6036    0.3015   -4.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.3872   -5.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.0624   -2.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.5516   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.9823   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.6585   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -0.8421   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.0554   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.0530   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.8378   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    0.7868    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.5532    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    0.5761    2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.4799    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    2.4821    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6937    2.6200    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092    1.4194    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5565    0.3330    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2948   -0.8888    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8579   -1.7944    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6048   -1.4976   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4905   -0.9241   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7906   -1.5706   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615   -1.5879   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3194   -0.1943   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4088   -0.2456    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6684   -0.9376    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6710   -0.9039    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6098    3.7859    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2002    3.1303    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7258    2.9637    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841    1.6593    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2013    1.8039    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7423    0.4313    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4761    0.6610    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772   -0.8600   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8059   -1.6143    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054   -2.4644    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6671   -1.3491    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4531    0.3699    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310   -1.0623   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984   -2.3241    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323   -1.3210    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -0.8754    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545    0.5400    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -1.6640   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.1688   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.1545   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    1.1835   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -1.4171   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.2387   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    1.0713    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.5483    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592   -1.5986   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -0.1555    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -0.1127   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.2207   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.2578   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    0.9291   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6468   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -0.6066   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.3512   -5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.0384   -4.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.4184   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.4969   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.2774   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.7187    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.0859    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0614   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -1.2306    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2497   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.6588   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.7960    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.0439    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.5076    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284    1.1611    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.1443    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    1.3922    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.5900    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    3.5144    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2593    2.9223    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9148    3.5265    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9231    1.1339    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4468    1.7775    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.1056    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    0.7917    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4139   -0.6825    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3020   -1.5151    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5717   -2.6964    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9254   -2.3595    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.9700   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274   -2.4951   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6199    0.1996   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192   -0.9778   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1968   -1.2035   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5433   -2.6623   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7306   -2.1475   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Cer(d18:1/24:2(5Z,9Z))
  Mrv1652306112023442D          

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M  END
> <DATABASE_ID>
HMDB0240679

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(NC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h23-24,30,32,35,37,40-41,44-45H,3-22,25-29,31,33-34,36,38-39H2,1-2H3,(H,43,46)/b24-23-,32-30-,37-35+/t40-,41+/m0/s1

> <INCHI_KEY>
QMVWGDBKESWTON-XYOXGLGDSA-N

> <FORMULA>
C42H79NO3

> <MOLECULAR_WEIGHT>
646.098

> <EXACT_MASS>
645.605995408

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.83929686070601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosa-5,9-dienamide

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
13.698061150333332

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.230865988229667

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60996053025007

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0541617111165338

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
204.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosa-5,9-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240679
     RDKit          3D
Cer(d18:1/24:2(5Z,9Z))
125124  0  0  0  0  0  0  0  0999 V2000
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   10.1343   -0.1545   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    1.1835   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -1.4171   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.2387   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    1.0713    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.5483    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592   -1.5986   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -0.1555    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -0.1127   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.2207   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.2578   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    0.9291   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6468   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -0.6066   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.3512   -5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.0384   -4.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.4184   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.4969   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.2774   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.7187    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.0859    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0614   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -1.2306    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2497   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.6588   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.7960    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.0439    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.5076    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284    1.1611    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.1443    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    1.3922    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.5900    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    3.5144    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2593    2.9223    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9148    3.5265    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9231    1.1339    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4468    1.7775    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.1056    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    0.7917    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4139   -0.6825    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3020   -1.5151    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5717   -2.6964    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9254   -2.3595    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.9700   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274   -2.4951   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6199    0.1996   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192   -0.9778   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1968   -1.2035   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5433   -2.6623   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7306   -2.1475   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6256   -2.1287    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6364    0.3341   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4595    0.3379    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350    0.7816    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9860   -0.7781    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5222   -1.8979   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1009   -0.2369   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7158   -1.0347    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5588    0.0790    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3544   -1.6674    1.9683 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
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M  END

HEADER    PROTEIN                                 11-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d18:1/24:2(5Z,9Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.663   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.443   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -25.776   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.423  -1.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.627  -1.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -26.960  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.293  -1.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -29.626  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -30.960  -1.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -32.293  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -33.626  -1.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -34.959  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -36.292  -1.433   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -37.625  -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   23                                                       
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   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0240679
HETATM    1  C1  UNL     1      16.389   2.985   1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.623   1.689   1.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.456   0.496   1.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.963  -0.838   0.971  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.695  -1.380   1.479  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.454  -0.689   0.974  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.222  -1.296   1.567  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.988  -0.512   1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.923  -0.587  -0.388  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.867   0.042  -1.184  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.451  -0.308  -1.072  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.718  -0.018   0.178  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.230  -0.496   0.039  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.621   0.116  -1.151  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.574   0.913  -1.217  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.152   1.414  -2.614  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.414   1.697  -3.221  1.00  0.00           O  
HETATM   18  C17 UNL     1       3.531   0.256  -3.335  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.604   0.302  -4.824  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.809   1.387  -5.259  1.00  0.00           O  
HETATM   21  N1  UNL     1       2.166   0.062  -2.962  1.00  0.00           N  
HETATM   22  C19 UNL     1       1.705  -0.552  -1.776  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.463  -0.982  -0.900  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.222  -0.659  -1.623  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.185  -0.842  -0.208  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.717  -1.055  -0.140  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.408   0.053  -0.771  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.260   0.838  -0.185  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.705   0.787   1.206  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.232   0.553   1.177  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.776   0.576   2.547  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.708   1.480   2.921  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.258   2.482   2.048  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.694   2.620   1.788  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.409   1.419   1.287  1.00  0.00           C  
HETATM   36  C32 UNL     1      -9.557   0.333   2.270  1.00  0.00           C  
HETATM   37  C33 UNL     1     -10.295  -0.889   1.893  1.00  0.00           C  
HETATM   38  C34 UNL     1      -9.858  -1.794   0.858  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.605  -1.498  -0.524  1.00  0.00           C  
HETATM   40  C36 UNL     1     -10.490  -0.924  -1.511  1.00  0.00           C  
HETATM   41  C37 UNL     1     -11.791  -1.571  -1.841  1.00  0.00           C  
HETATM   42  C38 UNL     1     -12.861  -1.588  -0.823  1.00  0.00           C  
HETATM   43  C39 UNL     1     -13.319  -0.194  -0.427  1.00  0.00           C  
HETATM   44  C40 UNL     1     -14.409  -0.246   0.583  1.00  0.00           C  
HETATM   45  C41 UNL     1     -15.668  -0.938   0.103  1.00  0.00           C  
HETATM   46  C42 UNL     1     -16.671  -0.904   1.238  1.00  0.00           C  
HETATM   47  H1  UNL     1      15.610   3.786   1.334  1.00  0.00           H  
HETATM   48  H2  UNL     1      17.200   3.130   0.736  1.00  0.00           H  
HETATM   49  H3  UNL     1      16.726   2.964   2.492  1.00  0.00           H  
HETATM   50  H4  UNL     1      14.784   1.659   1.885  1.00  0.00           H  
HETATM   51  H5  UNL     1      15.201   1.804   0.127  1.00  0.00           H  
HETATM   52  H6  UNL     1      16.742   0.431   2.459  1.00  0.00           H  
HETATM   53  H7  UNL     1      17.476   0.661   0.866  1.00  0.00           H  
HETATM   54  H8  UNL     1      15.877  -0.860  -0.177  1.00  0.00           H  
HETATM   55  H9  UNL     1      16.806  -1.614   1.125  1.00  0.00           H  
HETATM   56  H10 UNL     1      14.605  -2.464   1.162  1.00  0.00           H  
HETATM   57  H11 UNL     1      14.667  -1.349   2.614  1.00  0.00           H  
HETATM   58  H12 UNL     1      13.453   0.370   0.897  1.00  0.00           H  
HETATM   59  H13 UNL     1      13.431  -1.062  -0.136  1.00  0.00           H  
HETATM   60  H14 UNL     1      12.098  -2.324   1.129  1.00  0.00           H  
HETATM   61  H15 UNL     1      12.232  -1.321   2.676  1.00  0.00           H  
HETATM   62  H16 UNL     1      10.124  -0.875   1.651  1.00  0.00           H  
HETATM   63  H17 UNL     1      11.155   0.540   1.456  1.00  0.00           H  
HETATM   64  H18 UNL     1      11.013  -1.664  -0.766  1.00  0.00           H  
HETATM   65  H19 UNL     1      11.940  -0.169  -0.775  1.00  0.00           H  
HETATM   66  H20 UNL     1      10.134  -0.154  -2.300  1.00  0.00           H  
HETATM   67  H21 UNL     1       9.983   1.183  -1.172  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.364  -1.417  -1.350  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.938   0.239  -1.961  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.643   1.071   0.346  1.00  0.00           H  
HETATM   71  H25 UNL     1       8.121  -0.548   1.038  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.259  -1.599  -0.075  1.00  0.00           H  
HETATM   73  H27 UNL     1       5.730  -0.155   0.965  1.00  0.00           H  
HETATM   74  H28 UNL     1       6.065  -0.113  -2.141  1.00  0.00           H  
HETATM   75  H29 UNL     1       4.026   1.221  -0.389  1.00  0.00           H  
HETATM   76  H30 UNL     1       3.547   2.258  -2.542  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.641   0.929  -3.762  1.00  0.00           H  
HETATM   78  H32 UNL     1       4.078  -0.647  -2.897  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.054  -0.607  -5.192  1.00  0.00           H  
HETATM   80  H34 UNL     1       4.574   0.351  -5.293  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.645   2.038  -4.529  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.423   0.418  -3.661  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.185  -1.497  -2.217  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.260   0.277  -2.003  1.00  0.00           H  
HETATM   85  H39 UNL     1       0.291  -1.719   0.296  1.00  0.00           H  
HETATM   86  H40 UNL     1       0.071   0.086   0.356  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.892  -2.061  -0.643  1.00  0.00           H  
HETATM   88  H42 UNL     1      -1.983  -1.231   0.937  1.00  0.00           H  
HETATM   89  H43 UNL     1      -2.208   0.250  -1.834  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.718   1.659  -0.799  1.00  0.00           H  
HETATM   91  H45 UNL     1      -3.632   1.796   1.718  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.210   0.044   1.818  1.00  0.00           H  
HETATM   93  H47 UNL     1      -5.299  -0.508   0.749  1.00  0.00           H  
HETATM   94  H48 UNL     1      -5.728   1.161   0.432  1.00  0.00           H  
HETATM   95  H49 UNL     1      -5.413  -0.144   3.261  1.00  0.00           H  
HETATM   96  H50 UNL     1      -7.019   1.392   3.977  1.00  0.00           H  
HETATM   97  H51 UNL     1      -6.695   2.590   1.082  1.00  0.00           H  
HETATM   98  H52 UNL     1      -6.968   3.514   2.537  1.00  0.00           H  
HETATM   99  H53 UNL     1      -9.259   2.922   2.749  1.00  0.00           H  
HETATM  100  H54 UNL     1      -8.915   3.526   1.135  1.00  0.00           H  
HETATM  101  H55 UNL     1      -8.923   1.134   0.332  1.00  0.00           H  
HETATM  102  H56 UNL     1     -10.447   1.777   0.997  1.00  0.00           H  
HETATM  103  H57 UNL     1      -8.579   0.106   2.741  1.00  0.00           H  
HETATM  104  H58 UNL     1     -10.140   0.792   3.143  1.00  0.00           H  
HETATM  105  H59 UNL     1     -11.414  -0.682   1.823  1.00  0.00           H  
HETATM  106  H60 UNL     1     -10.302  -1.515   2.864  1.00  0.00           H  
HETATM  107  H61 UNL     1     -10.572  -2.696   0.902  1.00  0.00           H  
HETATM  108  H62 UNL     1      -8.925  -2.360   1.320  1.00  0.00           H  
HETATM  109  H63 UNL     1      -8.571  -0.970  -0.560  1.00  0.00           H  
HETATM  110  H64 UNL     1      -9.227  -2.495  -1.042  1.00  0.00           H  
HETATM  111  H65 UNL     1     -10.620   0.200  -1.447  1.00  0.00           H  
HETATM  112  H66 UNL     1      -9.919  -0.978  -2.523  1.00  0.00           H  
HETATM  113  H67 UNL     1     -12.197  -1.204  -2.821  1.00  0.00           H  
HETATM  114  H68 UNL     1     -11.543  -2.662  -2.076  1.00  0.00           H  
HETATM  115  H69 UNL     1     -13.731  -2.148  -1.287  1.00  0.00           H  
HETATM  116  H70 UNL     1     -12.626  -2.129   0.081  1.00  0.00           H  
HETATM  117  H71 UNL     1     -13.636   0.334  -1.371  1.00  0.00           H  
HETATM  118  H72 UNL     1     -12.459   0.338   0.000  1.00  0.00           H  
HETATM  119  H73 UNL     1     -14.635   0.782   0.928  1.00  0.00           H  
HETATM  120  H74 UNL     1     -13.986  -0.778   1.487  1.00  0.00           H  
HETATM  121  H75 UNL     1     -15.522  -1.898  -0.370  1.00  0.00           H  
HETATM  122  H76 UNL     1     -16.101  -0.237  -0.676  1.00  0.00           H  
HETATM  123  H77 UNL     1     -17.716  -1.035   0.893  1.00  0.00           H  
HETATM  124  H78 UNL     1     -16.559   0.079   1.761  1.00  0.00           H  
HETATM  125  H79 UNL     1     -16.354  -1.667   1.968  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   74
CONECT   15   16   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   21   78
CONECT   19   20   79   80
CONECT   20   81
CONECT   21   22   82
CONECT   22   23   23   24
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   28   89
CONECT   28   29   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   32   95
CONECT   32   33   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46  123  124  125
END

HMDB0240679
     RDKit          3D
Cer(d18:1/24:2(5Z,9Z))
125124  0  0  0  0  0  0  0  0999 V2000
   16.3895    2.9848    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6233    1.6892    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    0.4957    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9627   -0.8377    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949   -1.3796    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4541   -0.6892    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217   -1.2963    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9883   -0.5115    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232   -0.5874   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    0.0419   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.3082   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -0.0181    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.4959    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    0.1163   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9134   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.4142   -2.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4143    1.6973   -3.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.2560   -3.3350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6036    0.3015   -4.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.3872   -5.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.0624   -2.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.5516   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.9823   -0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.6585   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -0.8421   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.0554   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.0530   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.8378   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    0.7868    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.5532    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    0.5761    2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.4799    2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    2.4821    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6937    2.6200    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092    1.4194    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5565    0.3330    2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2948   -0.8888    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8579   -1.7944    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6048   -1.4976   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4905   -0.9241   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7906   -1.5706   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8615   -1.5879   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3194   -0.1943   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4088   -0.2456    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6684   -0.9376    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6710   -0.9039    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6098    3.7859    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2002    3.1303    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7258    2.9637    2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841    1.6593    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2013    1.8039    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7423    0.4313    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4761    0.6610    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772   -0.8600   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8059   -1.6143    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054   -2.4644    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6671   -1.3491    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4531    0.3699    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310   -1.0623   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984   -2.3241    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323   -1.3210    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237   -0.8754    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545    0.5400    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125   -1.6640   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9401   -0.1688   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.1545   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    1.1835   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -1.4171   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    0.2387   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    1.0713    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.5483    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592   -1.5986   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -0.1555    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -0.1127   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.2207   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.2578   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    0.9291   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6468   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -0.6066   -5.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    0.3512   -5.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.0384   -4.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.4184   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.4969   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    0.2774   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.7187    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.0859    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0614   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -1.2306    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.2497   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.6588   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.7960    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.0439    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.5076    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284    1.1611    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -0.1443    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    1.3922    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.5900    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    3.5144    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2593    2.9223    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9148    3.5265    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9231    1.1339    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4468    1.7775    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.1056    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398    0.7917    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4139   -0.6825    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3020   -1.5151    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5717   -2.6964    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9254   -2.3595    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.9700   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2274   -2.4951   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6199    0.1996   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9192   -0.9778   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1968   -1.2035   -2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5433   -2.6623   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7306   -2.1475   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6256   -2.1287    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6364    0.3341   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4595    0.3379    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6350    0.7816    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9860   -0.7781    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5222   -1.8979   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1009   -0.2369   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7158   -1.0347    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5588    0.0790    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3544   -1.6674    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z,9Z)-N-[(2S,3R)-1,3-Dihydroxyoctadec-4-en-2-yl]tetracosa-5,9-dienimidate	HMDB
Cer D18:1/24:2	HMDB
Cer D18:1/24:2(5Z,9Z)	HMDB
Cer(D18:1/24:2)	HMDB
Ceramide (D18:1,C24:2(5Z,9Z))	HMDB
Ceramide (D18:1,C24:2)	HMDB
Ceramide (D18:1/24:2(5Z,9Z))	HMDB
Ceramide (D18:1/24:2)	HMDB
Ceramide(D18:1/24:2(5Z,9Z))	HMDB
Ceramide(D18:1/24:2)	HMDB
Cer(d18:1/24:2(5Z,9Z))	HMDB

Chemical Formula

C₄₂H₇₉NO₃

Average Molecular Weight

646.098

Monoisotopic Molecular Weight

645.605995408

IUPAC Name

(5Z,9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosa-5,9-dienamide

Traditional Name

(5Z,9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosa-5,9-dienamide

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(NC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h23-24,30,32,35,37,40-41,44-45H,3-22,25-29,31,33-34,36,38-39H2,1-2H3,(H,43,46)/b24-23-,32-30-,37-35+/t40-,41+/m0/s1

InChI Key

QMVWGDBKESWTON-XYOXGLGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

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

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 12408751)

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

Cell

All cells and tissues (HMDB: HMDB0240679)

Process

Naturally occurring process

Apoptosis (PMID: 18216770)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.45	ALOGPS
logP	13.7	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-1.1	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	36	ChemAxon
Refractivity	204.82 m³·mol⁻¹	ChemAxon
Polarizability	86.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	271.647	30932474
DeepCCS	[M-H]-	269.288	30932474
DeepCCS	[M-2H]-	302.178	30932474
DeepCCS	[M+Na]+	277.741	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:1/24:2(5Z,9Z))	[H][C@@](CO)(NC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	3867.0	Standard polar	33892256
Cer(d18:1/24:2(5Z,9Z))	[H][C@@](CO)(NC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	3895.7	Standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z))	[H][C@@](CO)(NC(=O)CCC\C=C/CC\C=C/CCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC	5021.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d18:1/24:2(5Z,9Z)),1TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	4968.1	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),1TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	4980.0	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),1TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4801.9	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	4905.2	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4757.9	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4769.2	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4772.5	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4470.1	Standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),3TMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C	4383.7	Standard polar	33892256
Cer(d18:1/24:2(5Z,9Z)),1TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	5217.1	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),1TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	5226.1	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),1TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5031.9	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TBDMS,isomer #1	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC	5385.8	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TBDMS,isomer #2	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5201.4	Semi standard non polar	33892256
Cer(d18:1/24:2(5Z,9Z)),2TBDMS,isomer #3	CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N(C(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5220.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) GC-MS ("Cer(d18:1/24:2(5Z,9Z)),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 10V, Negative-QTOF	splash10-0006-0000009000-bc6ab07334564e899010	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 20V, Negative-QTOF	splash10-0006-0010009000-4fe60442f371507a859c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 40V, Negative-QTOF	splash10-03dl-0022009000-d5b2d3cbcd5e8ed33f74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 10V, Positive-QTOF	splash10-0002-0000009000-96d24469bb85e68ca472	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 20V, Positive-QTOF	splash10-01ot-0050009000-aa61929f5e9817e140d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 40V, Positive-QTOF	splash10-03gi-0090005000-8412977354c97c25c4ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 10V, Positive-QTOF	splash10-0udi-0000009000-cb51bfc0a7b6a6966b33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 20V, Positive-QTOF	splash10-0udi-0000009000-cb51bfc0a7b6a6966b33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d18:1/24:2(5Z,9Z)) 40V, Positive-QTOF	splash10-001i-0000009000-6169110dd7662ab1aeb3	2021-09-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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(d18:1/24:2(5Z,9Z)) (HMDB0240679)

MOL for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

3D MOL for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

3D SDF for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

3D-SDF for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

PDB for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

3D PDB for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

SMILES for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

INCHI for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

Structure for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

3D Structure for HMDB0240679 (Cer(d18:1/24:2(5Z,9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra