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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:15 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0249814

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cer(d16:1/23:0)

Description

N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanimidic acid belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review very few articles have been published on N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cer(d16:1/23:0) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cer(d16:1/23:0) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004181501012D          

 43 42  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 22 23  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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0249814
     RDKit          3D
Cer(d16:1/23:0)
120119  0  0  0  0  0  0  0  0999 V2000
  -14.8103   -2.6415    3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0740   -2.4318    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9277   -2.2922    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2048   -1.1536    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7631   -1.0100    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2235    0.2179    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7916    0.5115    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3143    0.7413    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438    1.0524    1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5555    2.3282    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062    2.7247    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2850    1.6985    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847    1.0431    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459    0.0381    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -1.0740    0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    0.5487   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    1.7555   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    2.8120   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    0.9702    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    1.0209   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.6734   -1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    1.4614    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.8585   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.7372   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    1.2134   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.0911   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -1.0908   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -0.6827   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.0166   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -0.8635   -2.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.0666   -2.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4407    0.3208   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.8545   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385   -1.7253   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8688   -0.9798   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9677   -0.3945   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7124   -1.4822   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8580   -1.0765   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5799   -0.1967    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6372   -0.7920    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828    0.1332    2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    1.4807    2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6044    1.3546    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0281   -3.4688    4.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4621   -1.7428    3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9613   -3.0289    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8337   -3.2082    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5368   -1.4561    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5083   -3.2725    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9839   -2.2977    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3133   -1.1740   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7246   -0.1855    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2251   -1.9302    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6571   -0.8688    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3615   -0.0082   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8754    1.0651    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1293   -0.2416   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5949    1.4601   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8233    1.6579    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5859   -0.0682    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2329    0.2515    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4959    1.1849    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8552    2.2790   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1131    3.1772    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0497    3.7042    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7286    2.8092    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    1.4574   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.1854    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -0.4097   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -1.6726    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -0.2342   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778    1.4562   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    2.0495   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    3.4515   -0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.2430    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    0.5512    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    2.2655    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    2.6932   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    2.3490    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    0.3752   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.0484   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.5983   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    2.0547   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.4311   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.3167   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -1.8521   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -1.5684   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -1.5272    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.0780    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    0.9432   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    0.1646   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.7639   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -1.2708   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    0.8413   -3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -0.6386   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    0.9832   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    0.8943   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.4808   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -1.4116   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855   -2.6179   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -2.1233   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -1.7554   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815   -0.2270   -3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5002    0.2664   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    0.2732   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329   -2.1816   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0113   -2.1302   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274   -2.0314   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6608   -0.5910   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624   -0.0578    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820    0.7991    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -1.0363    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1091   -1.7353    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5155    0.3422    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -0.3520    3.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8197    2.1097    3.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6625    1.9814    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    1.6827    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    2.0033    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219    0.3158    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
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 43119  1  0
 43120  1  0
M  END


  Mrv1533004181501012D          

 43 42  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 22 23  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
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249814

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)

> <INCHI_KEY>
WYSRACVJQVNCRW-UHFFFAOYSA-N

> <FORMULA>
C39H77NO3

> <MOLECULAR_WEIGHT>
608.049

> <EXACT_MASS>
607.590345343

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.98376967364845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanamide

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
13.088198468666668

> <ALOGPS_LOGS>
-7.37

> <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>
-1.048934790806955

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
188.78069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249814
     RDKit          3D
Cer(d16:1/23:0)
120119  0  0  0  0  0  0  0  0999 V2000
  -14.8103   -2.6415    3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0740   -2.4318    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9277   -2.2922    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8357    1.4614    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.8585   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.7372   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    1.2134   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.0911   -2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -1.0908   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -0.6827   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4152    1.2430    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    0.5512    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    2.2655    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    2.6932   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    2.3490    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    0.3752   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.0484   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.5983   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    2.0547   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3549    0.1646   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.7639   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -1.2708   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    0.8413   -3.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -0.6386   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    0.9832   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    0.8943   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.4808   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -1.4116   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855   -2.6179   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290   -2.1233   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -1.7554   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815   -0.2270   -3.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5002    0.2664   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    0.2732   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329   -2.1816   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0113   -2.1302   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3274   -2.0314   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6608   -0.5910   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624   -0.0578    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820    0.7991    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -1.0363    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1091   -1.7353    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5155    0.3422    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8749   -0.3520    3.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8197    2.1097    3.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6625    1.9814    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    1.6827    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    2.0033    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219    0.3158    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 22 76  1  0
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 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      55.727  18.314   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      57.061  16.004   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.395  18.314   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      59.728  19.084   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      59.728  14.464   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      65.063  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      66.397  16.774   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      67.730  16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      69.064  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      70.398  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      71.731  16.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      73.065  16.004   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      74.399  16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      75.732  16.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      77.066  16.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0249814
HETATM    1  C1  UNL     1     -14.810  -2.641   3.360  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.074  -2.432   2.592  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.928  -2.292   1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.205  -1.154   0.569  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.763  -1.010   0.926  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.223   0.218   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.792   0.511   0.395  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.314   0.741   1.776  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.844   1.052   1.803  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.556   2.328   1.066  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.106   2.725   1.052  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.285   1.698   0.367  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.285   1.043   0.898  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.546   0.038   0.091  1.00  0.00           C  
HETATM   15  O1  UNL     1      -5.151  -1.074   0.873  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.366   0.549  -0.638  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.796   1.755  -1.521  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.116   2.812  -0.706  1.00  0.00           O  
HETATM   19  N1  UNL     1      -3.243   0.970   0.166  1.00  0.00           N  
HETATM   20  C17 UNL     1      -1.927   1.021  -0.352  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.792   0.673  -1.571  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.836   1.461   0.514  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.436   1.858  -0.146  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.068   0.737  -0.900  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.349   1.213  -1.578  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.973   0.091  -2.330  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.404  -1.091  -1.514  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.436  -0.683  -0.471  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.625  -0.017  -1.147  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.312  -0.864  -2.161  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.429  -0.067  -2.777  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.441   0.321  -1.756  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.125  -0.854  -1.087  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.838  -1.725  -2.095  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.869  -0.980  -2.862  1.00  0.00           C  
HETATM   36  C32 UNL     1      11.968  -0.394  -2.014  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.712  -1.482  -1.326  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.858  -1.076  -0.478  1.00  0.00           C  
HETATM   39  C35 UNL     1      13.580  -0.197   0.683  1.00  0.00           C  
HETATM   40  C36 UNL     1      12.637  -0.792   1.684  1.00  0.00           C  
HETATM   41  C37 UNL     1      12.483   0.133   2.867  1.00  0.00           C  
HETATM   42  C38 UNL     1      11.942   1.481   2.461  1.00  0.00           C  
HETATM   43  C39 UNL     1      10.604   1.355   1.796  1.00  0.00           C  
HETATM   44  H1  UNL     1     -15.028  -3.469   4.135  1.00  0.00           H  
HETATM   45  H2  UNL     1     -14.462  -1.743   3.930  1.00  0.00           H  
HETATM   46  H3  UNL     1     -13.961  -3.029   2.785  1.00  0.00           H  
HETATM   47  H4  UNL     1     -16.834  -3.208   2.870  1.00  0.00           H  
HETATM   48  H5  UNL     1     -16.537  -1.456   2.980  1.00  0.00           H  
HETATM   49  H6  UNL     1     -15.508  -3.272   0.721  1.00  0.00           H  
HETATM   50  H7  UNL     1     -16.984  -2.298   0.685  1.00  0.00           H  
HETATM   51  H8  UNL     1     -15.313  -1.174  -0.560  1.00  0.00           H  
HETATM   52  H9  UNL     1     -15.725  -0.186   0.883  1.00  0.00           H  
HETATM   53  H10 UNL     1     -13.225  -1.930   0.641  1.00  0.00           H  
HETATM   54  H11 UNL     1     -13.657  -0.869   2.016  1.00  0.00           H  
HETATM   55  H12 UNL     1     -13.361  -0.008  -0.904  1.00  0.00           H  
HETATM   56  H13 UNL     1     -13.875   1.065   0.423  1.00  0.00           H  
HETATM   57  H14 UNL     1     -11.129  -0.242  -0.126  1.00  0.00           H  
HETATM   58  H15 UNL     1     -11.595   1.460  -0.197  1.00  0.00           H  
HETATM   59  H16 UNL     1     -11.823   1.658   2.209  1.00  0.00           H  
HETATM   60  H17 UNL     1     -11.586  -0.068   2.494  1.00  0.00           H  
HETATM   61  H18 UNL     1      -9.233   0.251   1.316  1.00  0.00           H  
HETATM   62  H19 UNL     1      -9.496   1.185   2.851  1.00  0.00           H  
HETATM   63  H20 UNL     1      -9.855   2.279  -0.020  1.00  0.00           H  
HETATM   64  H21 UNL     1     -10.113   3.177   1.548  1.00  0.00           H  
HETATM   65  H22 UNL     1      -8.050   3.704   0.516  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.729   2.809   2.098  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.537   1.457  -0.691  1.00  0.00           H  
HETATM   68  H25 UNL     1      -5.942   1.185   1.926  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.265  -0.410  -0.676  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.653  -1.673   0.229  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.039  -0.234  -1.394  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.578   1.456  -2.239  1.00  0.00           H  
HETATM   73  H30 UNL     1      -3.895   2.049  -2.134  1.00  0.00           H  
HETATM   74  H31 UNL     1      -4.366   3.452  -0.548  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.415   1.243   1.153  1.00  0.00           H  
HETATM   76  H33 UNL     1      -0.568   0.551   1.149  1.00  0.00           H  
HETATM   77  H34 UNL     1      -1.226   2.266   1.181  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.159   2.693  -0.870  1.00  0.00           H  
HETATM   79  H36 UNL     1       1.148   2.349   0.562  1.00  0.00           H  
HETATM   80  H37 UNL     1       0.423   0.375  -1.692  1.00  0.00           H  
HETATM   81  H38 UNL     1       1.371  -0.048  -0.167  1.00  0.00           H  
HETATM   82  H39 UNL     1       3.073   1.598  -0.838  1.00  0.00           H  
HETATM   83  H40 UNL     1       2.092   2.055  -2.242  1.00  0.00           H  
HETATM   84  H41 UNL     1       3.835   0.431  -2.964  1.00  0.00           H  
HETATM   85  H42 UNL     1       2.219  -0.317  -3.074  1.00  0.00           H  
HETATM   86  H43 UNL     1       3.811  -1.852  -2.203  1.00  0.00           H  
HETATM   87  H44 UNL     1       2.543  -1.568  -0.993  1.00  0.00           H  
HETATM   88  H45 UNL     1       4.739  -1.527   0.158  1.00  0.00           H  
HETATM   89  H46 UNL     1       3.956   0.078   0.176  1.00  0.00           H  
HETATM   90  H47 UNL     1       5.268   0.943  -1.539  1.00  0.00           H  
HETATM   91  H48 UNL     1       6.355   0.165  -0.321  1.00  0.00           H  
HETATM   92  H49 UNL     1       6.787  -1.764  -1.708  1.00  0.00           H  
HETATM   93  H50 UNL     1       5.617  -1.271  -2.935  1.00  0.00           H  
HETATM   94  H51 UNL     1       7.002   0.841  -3.270  1.00  0.00           H  
HETATM   95  H52 UNL     1       7.936  -0.639  -3.589  1.00  0.00           H  
HETATM   96  H53 UNL     1       8.052   0.983  -0.950  1.00  0.00           H  
HETATM   97  H54 UNL     1       9.244   0.894  -2.312  1.00  0.00           H  
HETATM   98  H55 UNL     1       9.860  -0.481  -0.356  1.00  0.00           H  
HETATM   99  H56 UNL     1       8.374  -1.412  -0.506  1.00  0.00           H  
HETATM  100  H57 UNL     1      10.286  -2.618  -1.633  1.00  0.00           H  
HETATM  101  H58 UNL     1       9.029  -2.123  -2.782  1.00  0.00           H  
HETATM  102  H59 UNL     1      11.350  -1.755  -3.558  1.00  0.00           H  
HETATM  103  H60 UNL     1      10.382  -0.227  -3.518  1.00  0.00           H  
HETATM  104  H61 UNL     1      11.500   0.266  -1.238  1.00  0.00           H  
HETATM  105  H62 UNL     1      12.623   0.273  -2.622  1.00  0.00           H  
HETATM  106  H63 UNL     1      13.133  -2.182  -2.111  1.00  0.00           H  
HETATM  107  H64 UNL     1      12.011  -2.130  -0.752  1.00  0.00           H  
HETATM  108  H65 UNL     1      14.327  -2.031  -0.098  1.00  0.00           H  
HETATM  109  H66 UNL     1      14.661  -0.591  -1.080  1.00  0.00           H  
HETATM  110  H67 UNL     1      14.562  -0.058   1.224  1.00  0.00           H  
HETATM  111  H68 UNL     1      13.282   0.799   0.303  1.00  0.00           H  
HETATM  112  H69 UNL     1      11.633  -1.036   1.274  1.00  0.00           H  
HETATM  113  H70 UNL     1      13.109  -1.735   2.055  1.00  0.00           H  
HETATM  114  H71 UNL     1      13.515   0.342   3.296  1.00  0.00           H  
HETATM  115  H72 UNL     1      11.875  -0.352   3.676  1.00  0.00           H  
HETATM  116  H73 UNL     1      11.820   2.110   3.399  1.00  0.00           H  
HETATM  117  H74 UNL     1      12.663   1.981   1.805  1.00  0.00           H  
HETATM  118  H75 UNL     1      10.721   1.683   0.748  1.00  0.00           H  
HETATM  119  H76 UNL     1       9.869   2.003   2.302  1.00  0.00           H  
HETATM  120  H77 UNL     1      10.222   0.316   1.856  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   13   67
CONECT   13   14   68
CONECT   14   15   16   69
CONECT   15   70
CONECT   16   17   19   71
CONECT   17   18   72   73
CONECT   18   74
CONECT   19   20   75
CONECT   20   21   21   22
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43  118  119  120
END

HMDB0249814
     RDKit          3D
Cer(d16:1/23:0)
120119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1,3-Dihydroxyhexadec-4-en-2-yl)tricosanimidate	Generator

Chemical Formula

C₃₉H₇₇NO₃

Average Molecular Weight

608.049

Monoisotopic Molecular Weight

607.590345343

IUPAC Name

N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanamide

Traditional Name

N-(1,3-dihydroxyhexadec-4-en-2-yl)tricosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)

InChI Key

WYSRACVJQVNCRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	10.13	ALOGPS
logP	13.09	ChemAxon
logS	-7.4	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	35	ChemAxon
Refractivity	188.78 m³·mol⁻¹	ChemAxon
Polarizability	82.98 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]+	257.368	30932474
DeepCCS	[M-H]-	254.252	30932474
DeepCCS	[M-2H]-	289.425	30932474
DeepCCS	[M+Na]+	264.779	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cer(d16:1/23:0)	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC	3618.2	Standard polar	33892256
Cer(d16:1/23:0)	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC	3901.7	Standard non polar	33892256
Cer(d16:1/23:0)	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC	4688.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cer(d16:1/23:0),3TMS,isomer #1	CCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4623.2	Semi standard non polar	33892256
Cer(d16:1/23:0),3TMS,isomer #1	CCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4296.0	Standard non polar	33892256
Cer(d16:1/23:0),3TMS,isomer #1	CCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4362.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cer(d16:1/23:0) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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(d16:1/23:0) 10V, Positive-QTOF	splash10-0a4i-0000019000-43cbaaf1b3f76b10e02c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 20V, Positive-QTOF	splash10-0a4r-0060019000-01541101cabcdc7f8cf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 40V, Positive-QTOF	splash10-0f7c-0090050000-b4282a9756585222b211	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 10V, Positive-QTOF	splash10-03di-0000009000-82837d1c5b9cc40c5bda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 20V, Positive-QTOF	splash10-03di-0000009000-82837d1c5b9cc40c5bda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 40V, Positive-QTOF	splash10-0002-0000091000-f219419ea85ef773861e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 10V, Negative-QTOF	splash10-0a4i-0000009000-00738236e22a26851b17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 20V, Negative-QTOF	splash10-0a4i-0010009000-e661a26e93d8f7e2cbef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cer(d16:1/23:0) 40V, Negative-QTOF	splash10-0por-0044099000-d1e61f5c4502968b1212	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

72778956

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cer(d16:1/23:0) (HMDB0249814)

MOL for HMDB0249814 (Cer(d16:1/23:0))

3D MOL for HMDB0249814 (Cer(d16:1/23:0))

3D SDF for HMDB0249814 (Cer(d16:1/23:0))

3D-SDF for HMDB0249814 (Cer(d16:1/23:0))

PDB for HMDB0249814 (Cer(d16:1/23:0))

3D PDB for HMDB0249814 (Cer(d16:1/23:0))

SMILES for HMDB0249814 (Cer(d16:1/23:0))

INCHI for HMDB0249814 (Cer(d16:1/23:0))

Structure for HMDB0249814 (Cer(d16:1/23:0))

3D Structure for HMDB0249814 (Cer(d16:1/23:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra