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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:11:16 UTC

Update Date

2021-09-26 23:12:30 UTC

HMDB ID

HMDB0256653

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)

Description

Hydrocinnamate-(orn-Pro-dcha-Trp-Arg) belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Hydrocinnamate-(orn-Pro-dcha-Trp-Arg). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrocinnamate-(orn-pro-dcha-trp-arg) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrocinnamate-(orn-Pro-dcha-Trp-Arg) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112119112D          

 61 66  0  0  0  0            999 V2000
   -2.9046    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -3.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -4.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -4.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -5.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -4.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -4.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -5.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587   -4.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -1.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -2.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107   -3.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657   -4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -4.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5686   -5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755   -5.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6305   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9895   -6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276   -5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -6.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -8.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -8.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -8.7816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -7.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -1.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  2  0  0  0  0
 24 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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 16 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  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 12 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 53 61  1  0  0  0  0
M  END

HMDB0256653
     RDKit          3D
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)
123128  0  0  0  0  0  0  0  0999 V2000
   -2.9180    8.1976   -1.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    8.0285   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    9.1101   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    6.8589   -0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    5.7369   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    4.8842   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    3.7628   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.8201   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.1601    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.8165    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.1281    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.1182   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.5322   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.1843    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    1.0464    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    0.3435    2.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9143    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -1.9874    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -3.2034    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -3.3486    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -2.2734    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -1.0349    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.2965   -0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -2.2261   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -2.8705    0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.6145   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -3.5659   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -4.8907   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -4.9446   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -6.1817   -2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -7.2797   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -7.1656   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -5.9072   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.4540   -0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.5600   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.8500   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.4408    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -3.1569   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -3.7351    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -3.1044    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.8678    1.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -0.5080    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -0.1794    2.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.6047    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.3796    1.5412 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    1.7538    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999    1.4171   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    2.5228    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190    2.9826    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7060    1.9374    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    1.6324   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    0.6335   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -0.0613   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668    0.2225    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478    1.2162    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    1.6469    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    2.4613   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    2.7573   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    3.8340   -0.8723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    3.6584   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    4.2262    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    8.0343   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    8.5153   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    9.5300    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    9.4704   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    6.1223   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    5.1663   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    4.4978    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176    5.4997   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    4.1368   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    3.1656   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    2.1015   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    2.7745    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.6171   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.5723   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -0.1021   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616    2.0636    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785    0.7038    3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2975   -1.9150    4.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617   -4.0778    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262   -4.3099    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -2.4297   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.7159   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -3.0015    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -3.0301   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -3.6197   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -5.3442   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -5.1530   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.0304   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -6.5337   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -5.9066   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -8.2413   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -7.3165   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -8.0882   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -7.1920    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112119112D          

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M  END
> <DATABASE_ID>
HMDB0256653

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C(=O)C(CCCNC1=O)NC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)

> <INCHI_KEY>
VATFHFJULBPYLM-UHFFFAOYSA-N

> <FORMULA>
C45H62N10O6

> <MOLECULAR_WEIGHT>
839.055

> <EXACT_MASS>
838.485379756

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.12657026703069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.550615823926136

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.549112210915352

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.548255639667715

> <JCHEM_PKA_STRONGEST_BASIC>
11.048756061317214

> <JCHEM_POLAR_SURFACE_AREA>
246.00000000000003

> <JCHEM_REFRACTIVITY>
230.16689999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256653
     RDKit          3D
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)
123128  0  0  0  0  0  0  0  0999 V2000
   -2.9180    8.1976   -1.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    8.0285   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    9.1101   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    6.8589   -0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    5.7369   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    4.8842   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    3.7628   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.8201   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.1601    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.8165    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.1281    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.1182   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.5322   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5845    1.0464    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.422   0.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.890   0.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.264  -1.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.169  -2.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.701  -2.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.327  -0.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.543  -3.886   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.448  -5.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.942  -4.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.466  -3.347   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.911  -5.956   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.387  -7.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.357  -8.565   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.150  -8.245   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.832 -10.030   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.339 -10.350   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.369  -9.206   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.893  -7.741   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -5.876  -9.526   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.906  -8.381   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.412  -8.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.443  -7.557   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.967  -6.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.997  -4.948   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.504  -5.268   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -9.522  -3.483   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -10.292  -2.150   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.261  -1.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.854  -1.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.015  -3.163   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.985  -4.308   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.461  -5.772   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -5.478  -3.987   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -10.473  -6.413   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -10.949  -7.877   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.456  -8.197   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.919  -9.022   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.395 -10.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.901 -10.806   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.377 -12.271   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.883 -12.591   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.914 -11.447   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.438  -9.982   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.931  -9.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.815 -11.815   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.784 -12.959   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.260 -14.424   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.230 -15.568   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -0.723 -15.248   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.307 -16.392   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -0.247 -13.783   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -0.881  -7.101   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.405  -5.636   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.310  -4.390   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -0.405  -3.144   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.060  -3.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.393  -2.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.727  -3.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.727  -5.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.393  -5.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.060  -5.160   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8                                                       
CONECT   34   23   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   16   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   12   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56   53                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0256653
HETATM    1  N1  UNL     1      -2.918   8.198  -1.758  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.976   8.029  -0.822  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.478   9.110  -0.057  1.00  0.00           N  
HETATM    4  N3  UNL     1      -4.540   6.859  -0.616  1.00  0.00           N  
HETATM    5  C2  UNL     1      -4.015   5.737  -1.407  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.120   4.884  -0.534  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.589   3.763  -1.365  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.677   2.820  -0.632  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.312   2.160   0.499  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.677   0.817   0.532  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.415   0.128   1.565  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.365   0.118  -0.574  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.848   0.532  -0.481  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.452   0.184   0.811  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.584   1.046   1.920  1.00  0.00           C  
HETATM   16  N5  UNL     1      -6.145   0.344   2.898  1.00  0.00           N  
HETATM   17  C11 UNL     1      -6.389  -0.914   2.510  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.954  -1.987   3.161  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.117  -3.203   2.550  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.705  -3.349   1.256  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.139  -2.273   0.608  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.955  -1.035   1.183  1.00  0.00           C  
HETATM   23  N6  UNL     1      -3.224  -1.296  -0.645  1.00  0.00           N  
HETATM   24  C17 UNL     1      -2.405  -2.226  -0.020  1.00  0.00           C  
HETATM   25  O2  UNL     1      -2.958  -2.871   0.963  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.004  -2.614  -0.282  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.806  -3.566  -1.410  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.427  -4.891  -1.389  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.933  -4.945  -1.325  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.369  -6.182  -2.122  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.342  -7.280  -1.917  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.663  -7.166  -0.572  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.804  -5.907  -0.449  1.00  0.00           C  
HETATM   34  N7  UNL     1      -0.146  -1.454  -0.586  1.00  0.00           N  
HETATM   35  C26 UNL     1       1.268  -1.560  -0.682  1.00  0.00           C  
HETATM   36  O3  UNL     1       1.908  -0.850  -1.544  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.049  -2.441   0.151  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.193  -3.157  -0.548  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.933  -3.735   0.667  1.00  0.00           C  
HETATM   40  C30 UNL     1       3.284  -3.104   1.891  1.00  0.00           C  
HETATM   41  N8  UNL     1       2.761  -1.868   1.268  1.00  0.00           N  
HETATM   42  C31 UNL     1       2.886  -0.508   1.616  1.00  0.00           C  
HETATM   43  O4  UNL     1       2.525  -0.179   2.807  1.00  0.00           O  
HETATM   44  C32 UNL     1       3.384   0.605   0.785  1.00  0.00           C  
HETATM   45  N9  UNL     1       4.385   1.380   1.541  1.00  0.00           N  
HETATM   46  C33 UNL     1       5.637   1.754   0.996  1.00  0.00           C  
HETATM   47  O5  UNL     1       5.900   1.417  -0.164  1.00  0.00           O  
HETATM   48  C34 UNL     1       6.565   2.523   1.825  1.00  0.00           C  
HETATM   49  C35 UNL     1       7.819   2.983   1.198  1.00  0.00           C  
HETATM   50  C36 UNL     1       8.706   1.937   0.673  1.00  0.00           C  
HETATM   51  C37 UNL     1       8.710   1.632  -0.658  1.00  0.00           C  
HETATM   52  C38 UNL     1       9.526   0.633  -1.151  1.00  0.00           C  
HETATM   53  C39 UNL     1      10.349  -0.061  -0.267  1.00  0.00           C  
HETATM   54  C40 UNL     1      10.367   0.222   1.071  1.00  0.00           C  
HETATM   55  C41 UNL     1       9.548   1.216   1.527  1.00  0.00           C  
HETATM   56  C42 UNL     1       2.288   1.647   0.492  1.00  0.00           C  
HETATM   57  C43 UNL     1       2.665   2.461  -0.727  1.00  0.00           C  
HETATM   58  C44 UNL     1       1.415   2.757  -1.519  1.00  0.00           C  
HETATM   59  N10 UNL     1       0.673   3.834  -0.872  1.00  0.00           N  
HETATM   60  C45 UNL     1      -0.520   3.658  -0.162  1.00  0.00           C  
HETATM   61  O6  UNL     1      -0.675   4.226   0.954  1.00  0.00           O  
HETATM   62  H1  UNL     1      -2.983   8.034  -2.775  1.00  0.00           H  
HETATM   63  H2  UNL     1      -1.994   8.515  -1.381  1.00  0.00           H  
HETATM   64  H3  UNL     1      -3.802   9.530   0.630  1.00  0.00           H  
HETATM   65  H4  UNL     1      -5.445   9.470  -0.160  1.00  0.00           H  
HETATM   66  H5  UNL     1      -3.508   6.122  -2.311  1.00  0.00           H  
HETATM   67  H6  UNL     1      -4.899   5.166  -1.756  1.00  0.00           H  
HETATM   68  H7  UNL     1      -3.750   4.498   0.282  1.00  0.00           H  
HETATM   69  H8  UNL     1      -2.318   5.500  -0.094  1.00  0.00           H  
HETATM   70  H9  UNL     1      -2.030   4.137  -2.239  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.471   3.166  -1.710  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.274   2.101  -1.370  1.00  0.00           H  
HETATM   73  H12 UNL     1      -2.494   2.774   1.344  1.00  0.00           H  
HETATM   74  H13 UNL     1      -2.965   0.617  -1.516  1.00  0.00           H  
HETATM   75  H14 UNL     1      -5.000   1.572  -0.783  1.00  0.00           H  
HETATM   76  H15 UNL     1      -5.367  -0.102  -1.258  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.262   2.064   1.878  1.00  0.00           H  
HETATM   78  H17 UNL     1      -6.378   0.704   3.863  1.00  0.00           H  
HETATM   79  H18 UNL     1      -7.297  -1.915   4.192  1.00  0.00           H  
HETATM   80  H19 UNL     1      -7.562  -4.078   3.037  1.00  0.00           H  
HETATM   81  H20 UNL     1      -6.826  -4.310   0.749  1.00  0.00           H  
HETATM   82  H21 UNL     1      -5.846  -2.430  -0.414  1.00  0.00           H  
HETATM   83  H22 UNL     1      -3.937  -1.716  -1.369  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.563  -3.002   0.681  1.00  0.00           H  
HETATM   85  H24 UNL     1      -1.204  -3.030  -2.332  1.00  0.00           H  
HETATM   86  H25 UNL     1       0.302  -3.620  -1.651  1.00  0.00           H  
HETATM   87  H26 UNL     1      -1.194  -5.344  -2.419  1.00  0.00           H  
HETATM   88  H27 UNL     1      -3.317  -5.153  -0.304  1.00  0.00           H  
HETATM   89  H28 UNL     1      -3.376  -4.030  -1.691  1.00  0.00           H  
HETATM   90  H29 UNL     1      -4.363  -6.534  -1.816  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.376  -5.907  -3.173  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.891  -8.241  -1.907  1.00  0.00           H  
HETATM   93  H32 UNL     1      -1.625  -7.316  -2.754  1.00  0.00           H  
HETATM   94  H33 UNL     1      -1.060  -8.088  -0.440  1.00  0.00           H  
HETATM   95  H34 UNL     1      -2.454  -7.192   0.209  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.843  -5.610   0.608  1.00  0.00           H  
HETATM   97  H36 UNL     1       0.182  -6.156  -0.837  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.599  -0.555  -0.741  1.00  0.00           H  
HETATM   99  H38 UNL     1       1.438  -3.285   0.600  1.00  0.00           H  
HETATM  100  H39 UNL     1       3.832  -2.435  -1.076  1.00  0.00           H  
HETATM  101  H40 UNL     1       2.848  -3.999  -1.162  1.00  0.00           H  
HETATM  102  H41 UNL     1       4.985  -3.388   0.651  1.00  0.00           H  
HETATM  103  H42 UNL     1       3.870  -4.827   0.686  1.00  0.00           H  
HETATM  104  H43 UNL     1       3.931  -2.959   2.734  1.00  0.00           H  
HETATM  105  H44 UNL     1       2.407  -3.752   2.179  1.00  0.00           H  
HETATM  106  H45 UNL     1       3.902   0.321  -0.133  1.00  0.00           H  
HETATM  107  H46 UNL     1       4.131   1.645   2.506  1.00  0.00           H  
HETATM  108  H47 UNL     1       6.848   1.927   2.746  1.00  0.00           H  
HETATM  109  H48 UNL     1       6.044   3.441   2.241  1.00  0.00           H  
HETATM  110  H49 UNL     1       7.528   3.705   0.376  1.00  0.00           H  
HETATM  111  H50 UNL     1       8.360   3.608   1.945  1.00  0.00           H  
HETATM  112  H51 UNL     1       8.101   2.162  -1.394  1.00  0.00           H  
HETATM  113  H52 UNL     1       9.518   0.406  -2.198  1.00  0.00           H  
HETATM  114  H53 UNL     1      10.976  -0.834  -0.665  1.00  0.00           H  
HETATM  115  H54 UNL     1      11.005  -0.323   1.725  1.00  0.00           H  
HETATM  116  H55 UNL     1       9.505   1.498   2.560  1.00  0.00           H  
HETATM  117  H56 UNL     1       2.196   2.258   1.391  1.00  0.00           H  
HETATM  118  H57 UNL     1       1.325   1.152   0.273  1.00  0.00           H  
HETATM  119  H58 UNL     1       3.350   1.890  -1.381  1.00  0.00           H  
HETATM  120  H59 UNL     1       3.145   3.419  -0.475  1.00  0.00           H  
HETATM  121  H60 UNL     1       0.734   1.882  -1.566  1.00  0.00           H  
HETATM  122  H61 UNL     1       1.646   3.060  -2.542  1.00  0.00           H  
HETATM  123  H62 UNL     1       1.073   4.794  -0.952  1.00  0.00           H  
CONECT    1    2   62   63
CONECT    2    3    4    4
CONECT    3   64   65
CONECT    4    5
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9   60   72
CONECT    9   10   73
CONECT   10   11   11   12
CONECT   12   13   23   74
CONECT   13   14   75   76
CONECT   14   15   15   22
CONECT   15   16   77
CONECT   16   17   78
CONECT   17   18   18   22
CONECT   18   19   79
CONECT   19   20   20   80
CONECT   20   21   81
CONECT   21   22   22   82
CONECT   23   24   83
CONECT   24   25   25   26
CONECT   26   27   34   84
CONECT   27   28   85   86
CONECT   28   29   33   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   96   97
CONECT   34   35   98
CONECT   35   36   36   37
CONECT   37   38   41   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45   56  106
CONECT   45   46  107
CONECT   46   47   47   48
CONECT   48   49  108  109
CONECT   49   50  110  111
CONECT   50   51   51   55
CONECT   51   52  112
CONECT   52   53   53  113
CONECT   53   54  114
CONECT   54   55   55  115
CONECT   55  116
CONECT   56   57  117  118
CONECT   57   58  119  120
CONECT   58   59  121  122
CONECT   59   60  123
CONECT   60   61   61
END

HMDB0256653
     RDKit          3D
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)
123128  0  0  0  0  0  0  0  0999 V2000
   -2.9180    8.1976   -1.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    8.0285   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779    9.1101   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    6.8589   -0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    5.7369   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    4.8842   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    3.7628   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.8201   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.1601    0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.8165    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.1281    1.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.1182   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.5322   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.1843    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    1.0464    1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    0.3435    2.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.9143    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -1.9874    3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169   -3.2034    2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7045   -3.3486    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -2.2734    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -1.0349    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.2965   -0.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -2.2261   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -2.8705    0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -2.6145   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -3.5659   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -4.8907   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -4.9446   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -6.1817   -2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -7.2797   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632   -7.1656   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -5.9072   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.4540   -0.5865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.5600   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.8500   -1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -2.4408    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -3.1569   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -3.7351    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -3.1044    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.8678    1.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -0.5080    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydrocinnamic acid-(orn-pro-dcha-TRP-arg)	Generator
N-[9-(3-Carbamimidamidopropyl)-3-(cyclohexylmethyl)-1,4,7,10-tetrahydroxy-6-[(1H-indol-3-yl)methyl]-16-oxo-3H,6H,9H,12H,13H,14H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanimidate	HMDB

Chemical Formula

C₄₅H₆₂N₁₀O₆

Average Molecular Weight

839.055

Monoisotopic Molecular Weight

838.485379756

IUPAC Name

N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide

Traditional Name

N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C(=O)C(CCCNC1=O)NC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)

InChI Key

VATFHFJULBPYLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Guanidine
Carboxamide group
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Organic oxygen compound
Imine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.5	ALOGPS
logP	1.55	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	11.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	230.17 m³·mol⁻¹	ChemAxon
Polarizability	91.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	316.563	30932474
DeepCCS	[M+Na]+	290.564	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)	NC(N)=NCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C(=O)C(CCCNC1=O)NC(=O)CCC1=CC=CC=C1	6575.9	Standard polar	33892256
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)	NC(N)=NCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C(=O)C(CCCNC1=O)NC(=O)CCC1=CC=CC=C1	5929.1	Standard non polar	33892256
Hydrocinnamate-(orn-Pro-dcha-Trp-Arg)	NC(N)=NCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C(=O)C(CCCNC1=O)NC(=O)CCC1=CC=CC=C1	8151.2	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72321072

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Hydrocinnamate-(orn-Pro-dcha-Trp-Arg) (HMDB0256653)

MOL for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

3D MOL for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

3D SDF for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

3D-SDF for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

PDB for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

3D PDB for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

SMILES for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

INCHI for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

Structure for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

3D Structure for HMDB0256653 (Hydrocinnamate-(orn-Pro-dcha-Trp-Arg))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized