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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-08 15:00:03 UTC

Update Date

2021-09-14 14:59:39 UTC

HMDB ID

HMDB0029216

Secondary Accession Numbers

HMDB29216

Metabolite Identification

Common Name

SM C16:1

Description

Sm c16:1 is classified as a member of the phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative. Sm c16:1 is considered to be a practically insoluble (in water) and a moderately acidic compound. Sm c16:1 can be found in blood and urine. Within a cell, Sm c16:1 is primarily located near the membrane (predicted from logp).

Structure

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


  Mrv1652302102021272D          

 49 48  0  0  1  0            999 V2000
   27.2657   -5.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9709   -5.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3780   -5.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5637   -4.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6760   -4.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3812   -5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0864   -4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7916   -5.0750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3844   -5.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4442   -4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4967   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8341   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5486   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2631   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9775   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4065   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1209   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8354   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5499   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2643   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9788   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6933   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4077   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1223   -5.0696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8367   -5.4821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5512   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1124   -4.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2990   -6.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1197   -5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5819   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2964   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0108   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7253   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4398   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1543   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8687   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5832   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0122   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7267   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4411   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1556   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8701   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5845   -6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5845   -7.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052   -5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674   -6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907   -5.0696    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
  2  4  2  0  0  0  0
  2  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
  8 10  1  0  0  0  0
  8 11  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  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
 25 28  1  1  0  0  0
 26 29  1  6  0  0  0
 30 12  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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 29  1  0  0  0  0
 45 46  2  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  1   8   1
M  END

HMDB0029216
     RDKit          3D
SM C16:1
129128  0  0  0  0  0  0  0  0999 V2000
  -12.8965   -1.9411   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3354   -1.9884   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8577   -0.5976   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4373   -0.3002   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4231   -0.9166    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -2.3736    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1566   -2.9338    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281   -2.1487    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -2.6277    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -4.0637    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -4.3333    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -3.5935    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -3.8761   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -3.3992   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.9048   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -1.1277   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.7347   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2399   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.9636   -1.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2750    2.3075   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.0720   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    4.6161   -2.4473 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3369    4.7998   -3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    4.6955   -2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    5.8051   -1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    5.6959   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    6.6944    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    8.0626    0.5056 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2931    8.2687   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    8.8049    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    8.6994    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.0868    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5353    1.8187    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.6944    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.1659    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.2591   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    0.5724   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.7967   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.3360    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    0.6023    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.1451   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -1.0669    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737   -1.8756   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -3.3523   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -4.2295   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -4.1662   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -4.5264    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -5.9341    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -6.1731    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1410   -1.1275    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2413   -1.6989   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2045   -2.9461    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0745   -2.6106   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431   -2.4792    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4209    0.0569   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1654   -0.1188    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    0.8494   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706   -0.5556   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6765   -0.7387    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660   -0.3442    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0799   -3.0388    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -2.5972   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394   -4.0062    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704   -1.0676    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.9575    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352   -2.5097    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -4.4017    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -4.7292    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -4.0461    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -5.4203    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.5232    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -3.9535    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -5.0017   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -3.5540   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -3.9925   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -3.6418   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -1.6766   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -1.7090   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.8218   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3107   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.1003   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.8143   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    5.2104   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    5.7217   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    4.6857    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    6.5177    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    6.4833    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    7.6541   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    9.3328   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    8.2000   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    8.4232    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    8.7760    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    9.8744    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    8.3083   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    9.8000    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    8.4013    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.0538    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    2.0108    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6449    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    2.8234    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.8514    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.1701    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    2.3918   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    0.9885   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6897   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.5589   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.8796   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.2729   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.7304    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -0.8001    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.6784    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    0.2782    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.0281   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -1.2270    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.5074   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -1.7157   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49128  1  0
 49129  1  0
M  CHG  1  28   1
M  END


  Mrv1652302102021272D          

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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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 27  1  1  0  0  0  0
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 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
HMDB0029216

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1

> <INCHI_KEY>
ZKIVREDSEABFBU-NDBDZNEVSA-O

> <FORMULA>
C40H80N2O6P

> <MOLECULAR_WEIGHT>
716.0468

> <EXACT_MASS>
715.575399814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1634548100019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.902797289194923

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.726769811770136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865274819116066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0445317462699992

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
220.93520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029216
     RDKit          3D
SM C16:1
129128  0  0  0  0  0  0  0  0999 V2000
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   -8.6765   -0.7387    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660   -0.3442    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0799   -3.0388    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -2.5972   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394   -4.0062    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704   -1.0676    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.9575    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352   -2.5097    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -4.4017    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -4.7292    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -4.0461    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -5.4203    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.5232    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -3.9535    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -5.0017   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -3.5540   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -3.9925   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -3.6418   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -1.6766   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -1.7090   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.8218   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3107   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.1003   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.8143   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    5.2104   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    5.7217   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    4.6857    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    6.5177    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    6.4833    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    7.6541   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    9.3328   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    8.2000   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    8.4232    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    8.7760    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    9.8744    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    8.3083   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    9.8000    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    8.4013    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.0538    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    2.0108    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6449    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    2.8234    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.8514    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.1701    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    2.3918   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    0.9885   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6897   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.5589   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.8796   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.2729   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.7304    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -0.8001    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.6784    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    0.2782    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.0281   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -1.2270    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.5074   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -1.7157   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -3.4856   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -3.6682    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -5.2781   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -3.9747   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -3.2042   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304   -4.9249   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -4.4912    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831   -3.8156    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9145   -6.6920    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -6.1431    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8207   -6.4257    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312   -5.2404    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1011   -6.9631    2.8422 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 19 32  1  0
 32 33  1  0
 32 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  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 18 79  1  0
 19 80  1  6
 20 81  1  0
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 24 83  1  0
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 27 86  1  0
 27 87  1  0
 29 88  1  0
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 29 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  1
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 47124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
M  CHG  1  28   1
M  END

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0      50.896 -10.233   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      52.212  -9.473   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      52.972 -10.790   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      51.452  -8.157   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      53.529  -8.713   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      54.845  -9.473   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      56.161  -8.713   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      57.478  -9.473   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      56.718 -10.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      58.696  -7.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      58.794 -10.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.557 -10.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.891  -9.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.224 -10.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.558  -9.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.892 -10.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.225  -9.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.559 -10.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.893  -9.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.226 -10.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.560  -9.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.894 -10.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.227  -9.372   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.561 -10.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.895  -9.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.229 -10.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.562  -9.463   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.876  -7.703   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      47.225 -11.755   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      28.223  -9.463   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.220 -12.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.553 -11.755   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.887 -12.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.221 -11.755   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.554 -12.525   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.888 -11.755   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.222 -12.525   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.555 -11.755   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.889 -12.525   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.223 -11.755   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.557 -12.525   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.890 -11.755   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.224 -12.525   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.558 -11.755   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.891 -12.525   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      45.891 -14.065   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.890 -10.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.886 -11.755   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.556  -9.463   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13   30                                                       
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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26    1                                                       
CONECT   28   25                                                            
CONECT   29   26   45                                                       
CONECT   30   12   47                                                       
CONECT   31   32   48                                                       
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   29   46                                                  
CONECT   46   45                                                            
CONECT   47   30   49                                                       
CONECT   48   31                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0029216
HETATM    1  C1  UNL     1     -12.896  -1.941  -0.332  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.335  -1.988  -0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.858  -0.598  -0.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.437  -0.300  -0.538  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.423  -0.917   0.345  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.234  -2.374   0.182  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.157  -2.934   1.096  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.528  -2.149   1.903  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.467  -2.628   2.809  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.116  -4.064   2.556  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.463  -4.333   1.244  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.116  -3.594   1.177  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.480  -3.876  -0.176  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.310  -3.399  -1.329  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.563  -1.905  -1.250  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.327  -1.128  -1.308  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.267  -1.735  -1.630  1.00  0.00           O  
HETATM   18  N1  UNL     1      -2.257   0.240  -1.025  1.00  0.00           N  
HETATM   19  C17 UNL     1      -0.941   0.964  -1.124  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.275   2.307  -1.705  1.00  0.00           C  
HETATM   21  O2  UNL     1      -0.147   3.072  -1.835  1.00  0.00           O  
HETATM   22  P1  UNL     1      -0.475   4.616  -2.447  1.00  0.00           P  
HETATM   23  O3  UNL     1       0.337   4.800  -3.701  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.115   4.695  -2.783  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.110   5.805  -1.294  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.943   5.696  -0.189  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.682   6.694   0.888  1.00  0.00           C  
HETATM   28  N2  UNL     1      -0.820   8.063   0.506  1.00  0.00           N1+
HETATM   29  C21 UNL     1      -1.293   8.269  -0.836  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.674   8.805   1.429  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.498   8.699   0.607  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.496   1.087   0.290  1.00  0.00           C  
HETATM   33  O6  UNL     1      -1.535   1.819   0.954  1.00  0.00           O  
HETATM   34  C25 UNL     1       0.769   1.694   0.667  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.079   1.166   0.213  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.443   1.259  -1.214  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.658   0.572  -1.702  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.999   0.797  -1.174  1.00  0.00           C  
HETATM   39  C30 UNL     1       5.236   0.336   0.223  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.689   0.602   0.660  1.00  0.00           C  
HETATM   41  C32 UNL     1       7.605  -0.145  -0.234  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.413  -1.067   0.286  1.00  0.00           C  
HETATM   43  C34 UNL     1       9.374  -1.876  -0.530  1.00  0.00           C  
HETATM   44  C35 UNL     1       9.066  -3.352  -0.407  1.00  0.00           C  
HETATM   45  C36 UNL     1       9.968  -4.230  -1.182  1.00  0.00           C  
HETATM   46  C37 UNL     1      11.412  -4.166  -0.841  1.00  0.00           C  
HETATM   47  C38 UNL     1      11.756  -4.526   0.558  1.00  0.00           C  
HETATM   48  C39 UNL     1      11.354  -5.934   0.935  1.00  0.00           C  
HETATM   49  C40 UNL     1      11.761  -6.173   2.386  1.00  0.00           C  
HETATM   50  H1  UNL     1     -13.141  -1.128   0.384  1.00  0.00           H  
HETATM   51  H2  UNL     1     -13.241  -1.699  -1.349  1.00  0.00           H  
HETATM   52  H3  UNL     1     -13.204  -2.946   0.020  1.00  0.00           H  
HETATM   53  H4  UNL     1     -11.075  -2.611  -1.241  1.00  0.00           H  
HETATM   54  H5  UNL     1     -11.043  -2.479   0.573  1.00  0.00           H  
HETATM   55  H6  UNL     1     -11.421   0.057  -1.125  1.00  0.00           H  
HETATM   56  H7  UNL     1     -11.165  -0.119   0.651  1.00  0.00           H  
HETATM   57  H8  UNL     1      -9.322   0.849  -0.528  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.171  -0.556  -1.627  1.00  0.00           H  
HETATM   59  H10 UNL     1      -8.677  -0.739   1.440  1.00  0.00           H  
HETATM   60  H11 UNL     1      -7.466  -0.344   0.193  1.00  0.00           H  
HETATM   61  H12 UNL     1      -9.080  -3.039   0.321  1.00  0.00           H  
HETATM   62  H13 UNL     1      -7.786  -2.597  -0.854  1.00  0.00           H  
HETATM   63  H14 UNL     1      -7.039  -4.006   1.007  1.00  0.00           H  
HETATM   64  H15 UNL     1      -6.770  -1.068   1.940  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.566  -1.957   2.732  1.00  0.00           H  
HETATM   66  H17 UNL     1      -5.835  -2.510   3.881  1.00  0.00           H  
HETATM   67  H18 UNL     1      -4.408  -4.402   3.356  1.00  0.00           H  
HETATM   68  H19 UNL     1      -6.007  -4.729   2.643  1.00  0.00           H  
HETATM   69  H20 UNL     1      -5.019  -4.046   0.360  1.00  0.00           H  
HETATM   70  H21 UNL     1      -4.219  -5.420   1.217  1.00  0.00           H  
HETATM   71  H22 UNL     1      -3.324  -2.523   1.308  1.00  0.00           H  
HETATM   72  H23 UNL     1      -2.456  -3.954   1.978  1.00  0.00           H  
HETATM   73  H24 UNL     1      -2.451  -5.002  -0.249  1.00  0.00           H  
HETATM   74  H25 UNL     1      -1.434  -3.554  -0.192  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.221  -3.992  -1.417  1.00  0.00           H  
HETATM   76  H27 UNL     1      -2.710  -3.642  -2.255  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.254  -1.677  -2.111  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.169  -1.709  -0.351  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.054   0.822  -0.744  1.00  0.00           H  
HETATM   80  H31 UNL     1      -0.310   0.311  -1.740  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.657   2.100  -2.748  1.00  0.00           H  
HETATM   82  H33 UNL     1      -2.071   2.814  -1.113  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.251   5.210  -3.637  1.00  0.00           H  
HETATM   84  H35 UNL     1      -2.019   5.722  -0.459  1.00  0.00           H  
HETATM   85  H36 UNL     1      -0.768   4.686   0.247  1.00  0.00           H  
HETATM   86  H37 UNL     1       0.310   6.518   1.362  1.00  0.00           H  
HETATM   87  H38 UNL     1      -1.420   6.483   1.704  1.00  0.00           H  
HETATM   88  H39 UNL     1      -2.164   7.654  -1.093  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.644   9.333  -0.880  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.454   8.200  -1.538  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.711   8.423   1.437  1.00  0.00           H  
HETATM   92  H43 UNL     1      -1.193   8.776   2.418  1.00  0.00           H  
HETATM   93  H44 UNL     1      -1.712   9.874   1.133  1.00  0.00           H  
HETATM   94  H45 UNL     1       1.096   8.308  -0.223  1.00  0.00           H  
HETATM   95  H46 UNL     1       0.370   9.800   0.583  1.00  0.00           H  
HETATM   96  H47 UNL     1       0.945   8.401   1.587  1.00  0.00           H  
HETATM   97  H48 UNL     1      -0.546   0.054   0.765  1.00  0.00           H  
HETATM   98  H49 UNL     1      -1.252   2.011   1.883  1.00  0.00           H  
HETATM   99  H50 UNL     1       0.820   1.645   1.815  1.00  0.00           H  
HETATM  100  H51 UNL     1       0.775   2.823   0.519  1.00  0.00           H  
HETATM  101  H52 UNL     1       2.883   1.851   0.734  1.00  0.00           H  
HETATM  102  H53 UNL     1       2.306   0.170   0.620  1.00  0.00           H  
HETATM  103  H54 UNL     1       2.564   2.392  -1.497  1.00  0.00           H  
HETATM  104  H55 UNL     1       1.627   0.989  -1.947  1.00  0.00           H  
HETATM  105  H56 UNL     1       3.724   0.690  -2.854  1.00  0.00           H  
HETATM  106  H57 UNL     1       3.409  -0.559  -1.663  1.00  0.00           H  
HETATM  107  H58 UNL     1       5.337   1.880  -1.274  1.00  0.00           H  
HETATM  108  H59 UNL     1       5.766   0.273  -1.848  1.00  0.00           H  
HETATM  109  H60 UNL     1       4.607   0.730   1.010  1.00  0.00           H  
HETATM  110  H61 UNL     1       5.101  -0.800   0.295  1.00  0.00           H  
HETATM  111  H62 UNL     1       6.897   1.678   0.617  1.00  0.00           H  
HETATM  112  H63 UNL     1       6.803   0.278   1.715  1.00  0.00           H  
HETATM  113  H64 UNL     1       7.653   0.028  -1.281  1.00  0.00           H  
HETATM  114  H65 UNL     1       8.359  -1.227   1.357  1.00  0.00           H  
HETATM  115  H66 UNL     1       9.302  -1.507  -1.551  1.00  0.00           H  
HETATM  116  H67 UNL     1      10.370  -1.716  -0.058  1.00  0.00           H  
HETATM  117  H68 UNL     1       8.033  -3.486  -0.821  1.00  0.00           H  
HETATM  118  H69 UNL     1       8.998  -3.668   0.654  1.00  0.00           H  
HETATM  119  H70 UNL     1       9.582  -5.278  -1.110  1.00  0.00           H  
HETATM  120  H71 UNL     1       9.880  -3.975  -2.277  1.00  0.00           H  
HETATM  121  H72 UNL     1      11.858  -3.204  -1.093  1.00  0.00           H  
HETATM  122  H73 UNL     1      11.930  -4.925  -1.501  1.00  0.00           H  
HETATM  123  H74 UNL     1      12.879  -4.491   0.645  1.00  0.00           H  
HETATM  124  H75 UNL     1      11.383  -3.816   1.320  1.00  0.00           H  
HETATM  125  H76 UNL     1      11.915  -6.692   0.339  1.00  0.00           H  
HETATM  126  H77 UNL     1      10.290  -6.143   0.811  1.00  0.00           H  
HETATM  127  H78 UNL     1      12.821  -6.426   2.495  1.00  0.00           H  
HETATM  128  H79 UNL     1      11.531  -5.240   2.977  1.00  0.00           H  
HETATM  129  H80 UNL     1      11.101  -6.963   2.842  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8    8   63
CONECT    8    9   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19   79
CONECT   19   20   32   80
CONECT   20   21   81   82
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   83
CONECT   25   26
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   30   31
CONECT   29   88   89   90
CONECT   30   91   92   93
CONECT   31   94   95   96
CONECT   32   33   34   97
CONECT   33   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   42  113
CONECT   42   43  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49  127  128  129
END

HMDB0029216
     RDKit          3D
SM C16:1
129128  0  0  0  0  0  0  0  0999 V2000
  -12.8965   -1.9411   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3354   -1.9884   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8577   -0.5976   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4373   -0.3002   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4231   -0.9166    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339   -2.3736    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1566   -2.9338    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281   -2.1487    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -2.6277    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -4.0637    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -4.3333    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -3.5935    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -3.8761   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -3.3992   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.9048   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -1.1277   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.7347   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    0.2399   -1.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.9636   -1.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2750    2.3075   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    3.0720   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746    4.6161   -2.4473 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3369    4.7998   -3.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    4.6955   -2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    5.8051   -1.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    5.6959   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    6.6944    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    8.0626    0.5056 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2931    8.2687   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    8.8049    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    8.6994    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.0868    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5353    1.8187    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.6944    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.1659    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.2591   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    0.5724   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.7967   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355    0.3360    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892    0.6023    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.1451   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -1.0669    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737   -1.8756   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0660   -3.3523   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -4.2295   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   -4.1662   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7564   -4.5264    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -5.9341    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7609   -6.1731    2.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1410   -1.1275    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2413   -1.6989   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2045   -2.9461    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0745   -2.6106   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431   -2.4792    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4209    0.0569   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1654   -0.1188    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3216    0.8494   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1706   -0.5556   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6765   -0.7387    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660   -0.3442    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0799   -3.0388    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7863   -2.5972   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0394   -4.0062    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704   -1.0676    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -1.9575    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352   -2.5097    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -4.4017    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -4.7292    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -4.0461    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -5.4203    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242   -2.5232    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -3.9535    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -5.0017   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -3.5540   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -3.9925   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -3.6418   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -1.6766   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685   -1.7090   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.8218   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    0.3107   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    2.1003   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    2.8143   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    5.2104   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    5.7217   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    4.6857    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    6.5177    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    6.4833    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    7.6541   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    9.3328   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    8.2000   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    8.4232    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    8.7760    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    9.8744    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    8.3083   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    9.8000    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    8.4013    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.0538    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    2.0108    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    1.6449    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    2.8234    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.8514    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.1701    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    2.3918   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    0.9885   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.6897   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.5589   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    1.8796   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    0.2729   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    0.7304    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -0.8001    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.6784    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    0.2782    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    0.0281   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   -1.2270    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.5074   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3701   -1.7157   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -3.4856   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -3.6682    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817   -5.2781   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805   -3.9747   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -3.2042   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304   -4.9249   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -4.4912    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831   -3.8156    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9145   -6.6920    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -6.1431    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8207   -6.4257    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5312   -5.2404    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1011   -6.9631    2.8422 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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 25 26  1  0
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 27 28  1  0
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 37 38  1  0
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 48 49  1  0
  1 50  1  0
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  1 52  1  0
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 32 97  1  1
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
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 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 47124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
M  CHG  1  28   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₈₀N₂O₆P

Average Molecular Weight

716.0468

Monoisotopic Molecular Weight

715.575399814

IUPAC Name

{[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC

InChI Identifier

InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1

InChI Key

ZKIVREDSEABFBU-NDBDZNEVSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Phosphocholines

Alternative Parents

Substituents

Phosphocholine
Phosphoethanolamine
Dialkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Amine
Alcohol
Organic oxide
Organic salt
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029216)

Biofluid or Excreta

Blood (HMDB: HMDB0029216)
Urine (HMDB: HMDB0029216)

Excreta

Biofluid or Excreta

Urine (PMID: 24023812)
Feces (PMID: 27624970)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 28278231)

Cellular substructure

Membrane (HMDB: HMDB0029216)

Source

Endogenous

Endogenous (HMDB: HMDB0029216)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Pregnancy (MarkerDB: MDB00029967)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.5e-05 g/L	ALOGPS
logP	4.99	ALOGPS
logP	6.9	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	220.94 m³·mol⁻¹	ChemAxon
Polarizability	90.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	279.646	31661259
DarkChem	[M-H]-	270.957	31661259
DeepCCS	[M+H]+	279.135	30932474
DeepCCS	[M-H]-	277.24	30932474
DeepCCS	[M-2H]-	310.481	30932474
DeepCCS	[M+Na]+	284.839	30932474
AllCCS	[M+H]+	283.1	32859911
AllCCS	[M+H-H2O]+	282.8	32859911
AllCCS	[M+NH4]+	283.2	32859911
AllCCS	[M+Na]+	283.3	32859911
AllCCS	[M-H]-	269.3	32859911
AllCCS	[M+Na-2H]-	273.9	32859911
AllCCS	[M+HCOO]-	279.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SM C16:1	CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC	4768.9	Standard polar	33892256
SM C16:1	CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC	3892.6	Standard non polar	33892256
SM C16:1	CCCCCCC\C=C\CCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C\CCCCCC	5023.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SM C16:1,2TMS,isomer #1	CCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(OCC[N+](C)(C)C)O[Si](C)(C)C)[C@@H](CCCCCCC/C=C/CCCCCCC)O[Si](C)(C)C	4840.1	Semi standard non polar	33892256
SM C16:1,2TMS,isomer #1	CCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(OCC[N+](C)(C)C)O[Si](C)(C)C)[C@@H](CCCCCCC/C=C/CCCCCCC)O[Si](C)(C)C	4558.2	Standard non polar	33892256
SM C16:1,2TMS,isomer #2	CCCCCC/C=C/CCCCCCCC(=O)N([C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCC/C=C/CCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4831.2	Semi standard non polar	33892256
SM C16:1,2TMS,isomer #2	CCCCCC/C=C/CCCCCCCC(=O)N([C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCC/C=C/CCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4557.1	Standard non polar	33892256
SM C16:1,2TMS,isomer #3	CCCCCC/C=C/CCCCCCCC(=O)N([C@@H](COP(=O)(OCC[N+](C)(C)C)O[Si](C)(C)C)[C@H](O)CCCCCCC/C=C/CCCCCCC)[Si](C)(C)C	4793.1	Semi standard non polar	33892256
SM C16:1,2TMS,isomer #3	CCCCCC/C=C/CCCCCCCC(=O)N([C@@H](COP(=O)(OCC[N+](C)(C)C)O[Si](C)(C)C)[C@H](O)CCCCCCC/C=C/CCCCCCC)[Si](C)(C)C	4587.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SM C16:1 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	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 - SM C16:1 10V, Positive-QTOF	splash10-01q1-6030394100-0921e5cc77015b10667a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM C16:1 20V, Positive-QTOF	splash10-02a2-2170190000-45451da024085f9209cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM C16:1 40V, Positive-QTOF	splash10-001a-6090011000-8bf200d1cd2fcfe48fa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM C16:1 10V, Positive-QTOF	splash10-00ks-0500029300-2a5b5bb2c879a3980798	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM C16:1 20V, Positive-QTOF	splash10-000i-0900001000-d4e394196fc843390a1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SM C16:1 40V, Positive-QTOF	splash10-0019-3900000000-244a63c757d071fe5688	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	16.6 +/- 3.36 uM	Adult (>18 years old)	Both	Normal	28278231	details
Feces	Detected and Quantified	0.1 +/- 0.12 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.09 +/- 0.1 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Urine	Detected and Quantified	0.0009 (0.0004-0.0023) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	11.455 (10.081) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	18.125 (15.986) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	20.316 (4.306) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Blood	Detected and Quantified	31.102 (6.468) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details

Associated Disorders and Diseases

Disease References

Pregnancy
Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031404

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

124202091

PDB ID

Not Available

ChEBI ID

89104

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029967

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for SM C16:1 (HMDB0029216)

MOL for HMDB0029216 (SM C16:1)

3D MOL for HMDB0029216 (SM C16:1)

3D SDF for HMDB0029216 (SM C16:1)

3D-SDF for HMDB0029216 (SM C16:1)

PDB for HMDB0029216 (SM C16:1)

3D PDB for HMDB0029216 (SM C16:1)

SMILES for HMDB0029216 (SM C16:1)

INCHI for HMDB0029216 (SM C16:1)

Structure for HMDB0029216 (SM C16:1)

3D Structure for HMDB0029216 (SM C16:1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra