Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:30:52 UTC

Update Date

2021-09-24 11:30:52 UTC

HMDB ID

HMDB0304666

Secondary Accession Numbers

None

Metabolite Identification

Common Name

dehydrocafestol

Description

dehydrocafestol belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Thus, dehydrocafestol is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on dehydrocafestol.

Structure

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

PC(17:0/18:0)
  Mrv1652312191801072D          

 54 53  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0304666
     RDKit          3D
dehydrocafestol
139138  0  0  0  0  0  0  0  0999 V2000
    6.1209    5.9790   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    4.8197   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    4.7678   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.6199   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    3.1713   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.7892   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    3.5450   -2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.7115   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    5.8905   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    7.1502   -2.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    8.2984   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    8.8483   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    8.0472   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    7.2836    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    6.4494    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    5.6192    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    4.6590    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    3.8333    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    4.3649    4.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.4372    3.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.6414    4.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2212    0.6378    4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3336    3.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.4085    2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.5141    3.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.4702    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -3.7355    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -4.9470    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -5.1066    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -4.9977   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -5.4061   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -5.3949   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -5.9342   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -5.3575   -4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -3.9326   -4.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -3.5486   -6.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.5522   -6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.5198   -5.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1305   -5.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.1036   -4.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.2692   -5.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.9621    5.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    0.1743    4.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5256    4.8814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6319    0.4664    4.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -0.8932    6.4821 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0298   -1.9450    4.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -3.0556    4.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -4.2961    4.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -5.4876    5.0260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7327   -6.6293    4.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -5.8252    5.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -5.3629    6.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    5.8370   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    6.9515   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    5.9114   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.8456   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    4.9421    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7680   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    5.7184   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.6642   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.7586    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    3.8565    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    2.2365    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.9627   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    2.0136   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    2.8368   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    3.8735   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    4.5745   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    5.0189   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    5.5285   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    6.0799   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    7.4651   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    7.0017   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    9.1205   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    8.0407   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    9.3242   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    9.7641   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    7.5302   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    8.8585   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    6.5899    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    7.9517    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    7.1079    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    5.7656   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    4.9781    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    6.3158    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    5.2500    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    4.0060    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    2.3350    5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.0707    5.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    1.0783    3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.5980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.1468    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.9041    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -3.4843    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -5.1869    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -5.8246    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -4.3453   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -6.0833   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -3.9264   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -5.6396    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.6185   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -6.4160   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -6.0249   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -4.3748   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -6.0131   -3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -7.0520   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -5.4795   -4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.9602   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -3.2288   -4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -3.9192   -4.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -4.3497   -6.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -2.5723   -6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.2157   -7.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -4.5244   -6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5800   -5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.7259   -4.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.8969   -6.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -1.0277   -5.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.2044   -3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.1790   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.1246   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.8670   -5.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.7604   -4.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.3684    5.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.7381    5.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.9321    5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -3.1854    5.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -4.3859    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -4.2147    4.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -6.6866    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -6.6356    4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -7.5369    4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -6.8257    5.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -5.9661    4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -5.0894    5.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -4.6469    6.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -5.1289    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -6.3778    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 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
 21 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 21 89  1  1
 22 90  1  0
 22 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 51131  1  0
 51132  1  0
 51133  1  0
 52134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
M  CHG  2  46  -1  50   1
M  END

PC(17:0/18:0)
  Mrv1652312191801072D          

 54 53  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0304666

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

> <INCHI_KEY>
YJWIMUXYXBHXDA-VQJSHJPSSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.134

> <EXACT_MASS>
775.609105731

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
96.54974116288147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.447502374194922

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
229.66810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304666
     RDKit          3D
dehydrocafestol
139138  0  0  0  0  0  0  0  0999 V2000
    6.1209    5.9790   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    4.8197   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    4.7678   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.6199   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    3.1713   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.7892   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    3.5450   -2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.7115   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    5.8905   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    7.1502   -2.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    8.2984   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    8.8483   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    8.0472   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    7.2836    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    6.4494    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    5.6192    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    4.6590    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    3.8333    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    4.3649    4.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.4372    3.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.6414    4.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2212    0.6378    4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3336    3.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.4085    2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.5141    3.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.4702    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -3.7355    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -4.9470    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -5.1066    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -4.9977   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -5.4061   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -5.3949   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -5.9342   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -5.3575   -4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -3.9326   -4.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -3.5486   -6.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.5522   -6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.5198   -5.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1305   -5.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.1036   -4.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.2692   -5.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.9621    5.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    0.1743    4.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5256    4.8814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6319    0.4664    4.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -0.8932    6.4821 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0298   -1.9450    4.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -3.0556    4.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -4.2961    4.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -5.4876    5.0260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7327   -6.6293    4.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -5.8252    5.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -5.3629    6.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    5.8370   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    6.9515   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    5.9114   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.8456   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    4.9421    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7680   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    5.7184   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.6642   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.7586    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    3.8565    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    2.2365    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.9627   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    2.0136   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    2.8368   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    3.8735   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    4.5745   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    5.0189   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    5.5285   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    6.0799   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    7.4651   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    7.0017   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    9.1205   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    8.0407   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    9.3242   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    9.7641   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    7.5302   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    8.8585   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    6.5899    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    7.9517    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    7.1079    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    5.7656   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    4.9781    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    6.3158    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    5.2500    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    4.0060    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    2.3350    5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.0707    5.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    1.0783    3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.5980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.1468    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.9041    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -3.4843    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -5.1869    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -5.8246    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -4.3453   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -6.0833   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -3.9264   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -5.6396    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.6185   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -6.4160   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -6.0249   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -4.3748   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -6.0131   -3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -7.0520   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -5.4795   -4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.9602   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -3.2288   -4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -3.9192   -4.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -4.3497   -6.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -2.5723   -6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.2157   -7.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -4.5244   -6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5800   -5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.7259   -4.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.8969   -6.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -1.0277   -5.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.2044   -3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.1790   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.1246   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.8670   -5.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.7604   -4.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.3684    5.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.7381    5.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.9321    5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -3.1854    5.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -4.3859    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -4.2147    4.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -6.6866    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -6.6356    4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -7.5369    4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -6.8257    5.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -5.9661    4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -5.0894    5.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -4.6469    6.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -5.1289    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -6.3778    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 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
 21 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 21 89  1  1
 22 90  1  0
 22 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 51131  1  0
 51132  1  0
 51133  1  0
 52134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
M  CHG  2  46  -1  50   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(17:0/18:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.993 -17.572   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.329 -19.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.996 -19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.663 -19.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.330 -19.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.997 -19.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.663 -19.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.330 -19.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.997 -19.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.664 -19.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.629 -21.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.295 -22.071   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.962 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.629 -22.071   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.296 -21.300   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.963 -22.071   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.630 -21.300   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.297 -22.071   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.964 -21.300   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    6   17    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   36                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36    6   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0304666
HETATM    1  C1  UNL     1       6.121   5.979  -1.510  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.494   4.820  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.966   4.768  -1.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.402   3.620  -0.442  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.007   3.171  -0.461  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.323   2.789  -1.678  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.693   3.545  -2.715  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.274   4.712  -3.436  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.186   5.890  -2.448  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.773   7.150  -2.916  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.717   8.298  -1.959  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.442   8.848  -1.527  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.594   8.047  -0.883  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.275   7.284   0.326  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.522   6.449   0.704  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.097   5.619   1.883  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.181   4.659   2.342  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.704   3.833   3.468  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.260   4.365   4.504  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.729   2.437   3.414  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.281   1.641   4.460  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.221   0.638   4.157  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.611  -0.334   3.203  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.198  -1.408   2.889  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.314  -1.514   3.465  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.186  -2.470   1.905  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.539  -3.736   2.298  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.279  -4.947   1.541  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.637  -5.107   0.123  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.143  -4.998  -0.124  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.360  -5.406  -1.589  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.819  -5.395  -1.929  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.192  -5.934  -3.246  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.718  -5.358  -4.497  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.139  -3.933  -4.808  1.00  0.00           C  
HETATM   36  C32 UNL     1       3.618  -3.549  -6.191  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.141  -3.552  -6.320  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.457  -2.520  -5.428  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.927  -1.131  -5.817  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.230  -0.104  -4.963  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.725   1.269  -5.406  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.521   0.962   5.057  1.00  0.00           C  
HETATM   43  O5  UNL     1      -3.181   0.174   4.118  1.00  0.00           O  
HETATM   44  P1  UNL     1      -4.507  -0.526   4.881  1.00  0.00           P  
HETATM   45  O6  UNL     1      -5.632   0.466   4.906  1.00  0.00           O  
HETATM   46  O7  UNL     1      -4.098  -0.893   6.482  1.00  0.00           O1-
HETATM   47  O8  UNL     1      -5.030  -1.945   4.135  1.00  0.00           O  
HETATM   48  C39 UNL     1      -4.820  -3.056   4.944  1.00  0.00           C  
HETATM   49  C40 UNL     1      -5.299  -4.296   4.231  1.00  0.00           C  
HETATM   50  N1  UNL     1      -5.108  -5.488   5.026  1.00  0.00           N1+
HETATM   51  C41 UNL     1      -5.733  -6.629   4.378  1.00  0.00           C  
HETATM   52  C42 UNL     1      -3.720  -5.825   5.219  1.00  0.00           C  
HETATM   53  C43 UNL     1      -5.711  -5.363   6.343  1.00  0.00           C  
HETATM   54  H1  UNL     1       7.227   5.837  -1.493  1.00  0.00           H  
HETATM   55  H2  UNL     1       5.929   6.952  -1.059  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.853   5.911  -2.592  1.00  0.00           H  
HETATM   57  H4  UNL     1       5.943   3.846  -1.081  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.630   4.942   0.289  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.889   4.768  -2.216  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.614   5.718  -0.660  1.00  0.00           H  
HETATM   61  H8  UNL     1       4.023   2.664  -0.646  1.00  0.00           H  
HETATM   62  H9  UNL     1       3.677   3.759   0.673  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.348   3.857   0.198  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.999   2.236   0.233  1.00  0.00           H  
HETATM   65  H12 UNL     1       0.510   1.963  -1.394  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.025   2.014  -2.256  1.00  0.00           H  
HETATM   67  H14 UNL     1       0.307   2.837  -3.542  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.359   3.873  -2.311  1.00  0.00           H  
HETATM   69  H16 UNL     1       2.263   4.574  -3.857  1.00  0.00           H  
HETATM   70  H17 UNL     1       0.621   5.019  -4.309  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.467   5.528  -1.489  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.039   6.080  -2.463  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.336   7.465  -3.892  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.870   7.002  -3.173  1.00  0.00           H  
HETATM   75  H22 UNL     1       2.292   9.121  -2.503  1.00  0.00           H  
HETATM   76  H23 UNL     1       2.434   8.041  -1.134  1.00  0.00           H  
HETATM   77  H24 UNL     1      -0.038   9.324  -2.440  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.647   9.764  -0.887  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.301   7.530  -1.546  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.341   8.859  -0.454  1.00  0.00           H  
HETATM   81  H28 UNL     1       0.545   6.590   0.348  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.137   7.952   1.235  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.382   7.108   0.890  1.00  0.00           H  
HETATM   84  H31 UNL     1      -1.668   5.766  -0.157  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.267   4.978   1.523  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.772   6.316   2.683  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.075   5.250   2.580  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.428   4.006   1.480  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.943   2.335   5.275  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.040   0.071   5.117  1.00  0.00           H  
HETATM   91  H38 UNL     1       0.744   1.078   3.874  1.00  0.00           H  
HETATM   92  H39 UNL     1      -1.288  -2.598   1.903  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.215  -2.147   0.927  1.00  0.00           H  
HETATM   94  H41 UNL     1       0.421  -3.904   3.418  1.00  0.00           H  
HETATM   95  H42 UNL     1       1.628  -3.484   2.206  1.00  0.00           H  
HETATM   96  H43 UNL     1      -0.843  -5.187   1.612  1.00  0.00           H  
HETATM   97  H44 UNL     1       0.753  -5.825   2.100  1.00  0.00           H  
HETATM   98  H45 UNL     1       0.186  -4.345  -0.550  1.00  0.00           H  
HETATM   99  H46 UNL     1       0.332  -6.083  -0.301  1.00  0.00           H  
HETATM  100  H47 UNL     1       2.413  -3.926  -0.079  1.00  0.00           H  
HETATM  101  H48 UNL     1       2.718  -5.640   0.560  1.00  0.00           H  
HETATM  102  H49 UNL     1       1.867  -4.619  -2.189  1.00  0.00           H  
HETATM  103  H50 UNL     1       1.957  -6.416  -1.746  1.00  0.00           H  
HETATM  104  H51 UNL     1       4.335  -6.025  -1.146  1.00  0.00           H  
HETATM  105  H52 UNL     1       4.271  -4.375  -1.792  1.00  0.00           H  
HETATM  106  H53 UNL     1       5.328  -6.013  -3.331  1.00  0.00           H  
HETATM  107  H54 UNL     1       3.900  -7.052  -3.275  1.00  0.00           H  
HETATM  108  H55 UNL     1       2.610  -5.479  -4.658  1.00  0.00           H  
HETATM  109  H56 UNL     1       4.156  -5.960  -5.353  1.00  0.00           H  
HETATM  110  H57 UNL     1       3.814  -3.229  -4.043  1.00  0.00           H  
HETATM  111  H58 UNL     1       5.241  -3.919  -4.857  1.00  0.00           H  
HETATM  112  H59 UNL     1       3.996  -4.350  -6.897  1.00  0.00           H  
HETATM  113  H60 UNL     1       4.030  -2.572  -6.459  1.00  0.00           H  
HETATM  114  H61 UNL     1       1.908  -3.216  -7.366  1.00  0.00           H  
HETATM  115  H62 UNL     1       1.661  -4.524  -6.182  1.00  0.00           H  
HETATM  116  H63 UNL     1       0.374  -2.580  -5.641  1.00  0.00           H  
HETATM  117  H64 UNL     1       1.660  -2.726  -4.370  1.00  0.00           H  
HETATM  118  H65 UNL     1       1.663  -0.897  -6.873  1.00  0.00           H  
HETATM  119  H66 UNL     1       3.036  -1.028  -5.716  1.00  0.00           H  
HETATM  120  H67 UNL     1       1.458  -0.204  -3.884  1.00  0.00           H  
HETATM  121  H68 UNL     1       0.125  -0.179  -5.038  1.00  0.00           H  
HETATM  122  H69 UNL     1       2.345   1.125  -6.310  1.00  0.00           H  
HETATM  123  H70 UNL     1       0.817   1.867  -5.664  1.00  0.00           H  
HETATM  124  H71 UNL     1       2.298   1.760  -4.587  1.00  0.00           H  
HETATM  125  H72 UNL     1      -2.230   0.368   5.959  1.00  0.00           H  
HETATM  126  H73 UNL     1      -3.223   1.738   5.417  1.00  0.00           H  
HETATM  127  H74 UNL     1      -5.429  -2.932   5.861  1.00  0.00           H  
HETATM  128  H75 UNL     1      -3.749  -3.185   5.201  1.00  0.00           H  
HETATM  129  H76 UNL     1      -4.762  -4.386   3.283  1.00  0.00           H  
HETATM  130  H77 UNL     1      -6.378  -4.215   4.001  1.00  0.00           H  
HETATM  131  H78 UNL     1      -5.494  -6.687   3.292  1.00  0.00           H  
HETATM  132  H79 UNL     1      -6.830  -6.636   4.548  1.00  0.00           H  
HETATM  133  H80 UNL     1      -5.328  -7.537   4.865  1.00  0.00           H  
HETATM  134  H81 UNL     1      -3.688  -6.826   5.708  1.00  0.00           H  
HETATM  135  H82 UNL     1      -3.282  -5.966   4.191  1.00  0.00           H  
HETATM  136  H83 UNL     1      -3.177  -5.089   5.818  1.00  0.00           H  
HETATM  137  H84 UNL     1      -5.153  -4.647   6.992  1.00  0.00           H  
HETATM  138  H85 UNL     1      -6.777  -5.129   6.282  1.00  0.00           H  
HETATM  139  H86 UNL     1      -5.630  -6.378   6.820  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   42   89
CONECT   22   23   90   91
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   47   48
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51   52   53
CONECT   51  131  132  133
CONECT   52  134  135  136
CONECT   53  137  138  139
END

HMDB0304666
     RDKit          3D
dehydrocafestol
139138  0  0  0  0  0  0  0  0999 V2000
    6.1209    5.9790   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    4.8197   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    4.7678   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.6199   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    3.1713   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.7892   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    3.5450   -2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    4.7115   -3.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    5.8905   -2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    7.1502   -2.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    8.2984   -1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    8.8483   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    8.0472   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    7.2836    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    6.4494    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    5.6192    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    4.6590    2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    3.8333    3.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    4.3649    4.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    2.4372    3.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.6414    4.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2212    0.6378    4.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111   -0.3336    3.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.4085    2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.5141    3.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.4702    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -3.7355    2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -4.9470    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -5.1066    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -4.9977   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -5.4061   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -5.3949   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -5.9342   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -5.3575   -4.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -3.9326   -4.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -3.5486   -6.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.5522   -6.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -2.5198   -5.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1305   -5.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.1036   -4.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    1.2692   -5.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.9621    5.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    0.1743    4.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -0.5256    4.8814 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6319    0.4664    4.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -0.8932    6.4821 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0298   -1.9450    4.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195   -3.0556    4.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -4.2961    4.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -5.4876    5.0260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7327   -6.6293    4.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -5.8252    5.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -5.3629    6.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    5.8370   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    6.9515   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    5.9114   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    3.8456   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    4.9421    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7680   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    5.7184   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.6642   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.7586    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    3.8565    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    2.2365    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.9627   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    2.0136   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    2.8368   -3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    3.8735   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    4.5745   -3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    5.0189   -4.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    5.5285   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    6.0799   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    7.4651   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    7.0017   -3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    9.1205   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    8.0407   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    9.3242   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    9.7641   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    7.5302   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    8.8585   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    6.5899    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    7.9517    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    7.1079    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    5.7656   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    4.9781    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725    6.3158    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    5.2500    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    4.0060    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    2.3350    5.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.0707    5.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    1.0783    3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.5980    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -2.1468    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.9041    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -3.4843    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -5.1869    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -5.8246    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -4.3453   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -6.0833   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -3.9264   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -5.6396    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.6185   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -6.4160   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -6.0249   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -4.3748   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -6.0131   -3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -7.0520   -3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -5.4795   -4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -5.9602   -5.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138   -3.2288   -4.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -3.9192   -4.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -4.3497   -6.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -2.5723   -6.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.2157   -7.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -4.5244   -6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5800   -5.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.7259   -4.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.8969   -6.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -1.0277   -5.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.2044   -3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.1790   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.1246   -6.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.8670   -5.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    1.7604   -4.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.3684    5.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233    1.7381    5.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293   -2.9321    5.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -3.1854    5.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -4.3859    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -4.2147    4.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -6.6866    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299   -6.6356    4.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -7.5369    4.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -6.8257    5.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -5.9661    4.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -5.0894    5.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -4.6469    6.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7767   -5.1289    6.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302   -6.3778    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 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
 21 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 16 86  1  0
 17 87  1  0
 17 88  1  0
 21 89  1  1
 22 90  1  0
 22 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 51131  1  0
 51132  1  0
 51133  1  0
 52134  1  0
 52135  1  0
 52136  1  0
 53137  1  0
 53138  1  0
 53139  1  0
M  CHG  2  46  -1  50   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₈₆NO₈P

Average Molecular Weight

776.134

Monoisotopic Molecular Weight

775.609105731

IUPAC Name

(2-{[(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1

InChI Key

YJWIMUXYXBHXDA-VQJSHJPSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Choline
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01010709 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304666)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.77	ALOGPS
logP	9.45	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	229.67 m³·mol⁻¹	ChemAxon
Polarizability	96.55 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
AllCCS	[M+H]+	297.664	32859911
AllCCS	[M+H-H2O]+	297.586	32859911
AllCCS	[M+Na]+	297.719	32859911
AllCCS	[M+NH4]+	297.711	32859911
AllCCS	[M-H]-	287.966	32859911
AllCCS	[M+Na-2H]-	291.536	32859911
AllCCS	[M+HCOO]-	295.497	32859911
DeepCCS	[M+H]+	289.244	30932474
DeepCCS	[M-H]-	287.301	30932474
DeepCCS	[M-2H]-	320.769	30932474
DeepCCS	[M+Na]+	296.323	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	38.8981 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5530.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	599.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	431.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	275.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1139.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1937.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1667.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	443.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4120.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1109.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3709.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1280.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	824.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	508.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 10V, Negative-QTOF	splash10-03di-0000000090-48cd21ce307fe049ff10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 20V, Negative-QTOF	splash10-03di-0030000090-615e3b94413c6df6eeef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 40V, Negative-QTOF	splash10-04ji-0090000040-b1db77d5273b502f374a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 10V, Positive-QTOF	splash10-004i-0000000900-e46a7d29f47e96cb7248	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 20V, Positive-QTOF	splash10-0059-0600000900-0864e00ee142428242da	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 40V, Positive-QTOF	splash10-001i-1900140300-50963883b4e8c1c9d89b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 10V, Positive-QTOF	splash10-001i-0000000900-21a54198374898e25ad6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 20V, Positive-QTOF	splash10-001i-0000000900-8a0f2e73f3f1f1c37430	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 40V, Positive-QTOF	splash10-000t-0100390200-82385fe8db8f979af0dd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 10V, Positive-QTOF	splash10-0002-0000000900-1da76a8c224e917f4cc6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 20V, Positive-QTOF	splash10-0002-0000000900-a82a8a74d88fa3e27839	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dehydrocafestol 40V, Positive-QTOF	splash10-00kb-0900369300-39a88903c1da584b4117	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24822421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778785

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

Not Available

Showing metabocard for dehydrocafestol (HMDB0304666)

MOL for HMDB0304666 (dehydrocafestol)

3D MOL for HMDB0304666 (dehydrocafestol)

3D SDF for HMDB0304666 (dehydrocafestol)

3D-SDF for HMDB0304666 (dehydrocafestol)

PDB for HMDB0304666 (dehydrocafestol)

3D PDB for HMDB0304666 (dehydrocafestol)

SMILES for HMDB0304666 (dehydrocafestol)

INCHI for HMDB0304666 (dehydrocafestol)

Structure for HMDB0304666 (dehydrocafestol)

3D Structure for HMDB0304666 (dehydrocafestol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra