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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:58:25 UTC

Update Date

2021-09-26 23:01:11 UTC

HMDB ID

HMDB0250003

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)

Description

Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclo(pro-phe-d-trp-lys-thr-phe) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 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

  Mrv1652309112108582D          

 59 64  0  0  0  0            999 V2000
   -6.0668   -7.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598   -7.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078   -8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -8.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697   -8.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107   -9.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656  -10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075  -10.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686  -11.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066  -10.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603  -10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741  -11.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671  -11.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546  -11.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476  -11.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956  -11.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927  -10.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857  -10.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -9.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -8.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -7.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -6.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -7.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389   -6.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -6.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -7.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -4.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -7.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -6.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -5.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337  -10.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733  -10.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -9.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -9.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872  -10.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323  -11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253  -11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726  -10.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276  -11.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755  -11.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305  -12.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374  -12.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895  -12.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5345  -11.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -6.6224    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 26 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
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  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
 36 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
  7 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  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
  2 59  1  0  0  0  0
M  END

HMDB0250003
     RDKit          3D
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)
113118  0  0  0  0  0  0  0  0999 V2000
   -3.8825    4.2903    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    4.2119    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    5.4002    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    3.0527    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    3.3682   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    3.6806   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    4.4951   -1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.1565   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    3.2757   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.8393   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    3.7221   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    3.3126   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    4.1780   -2.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.7813   -0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.1569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.7635    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.8309    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    1.3817    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.1625    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    2.0216    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.4689    1.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    0.2857    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -0.6484    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -1.7955    3.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.9920    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -1.0537    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.0971    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.5298   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.5573   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -2.2941   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.9361   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.5504   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -3.7683   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.9709   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -6.1489   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -6.1562   -3.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -4.9971   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.8121   -3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -2.8093    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -3.0535    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.2597    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.0753    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -2.6595    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -3.7206    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.4390    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.0179    0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.8764   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.0685   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.4848   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.7736   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -0.1451    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   -1.3456   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.1588    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6000   -1.7937    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -0.6031    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    0.1942    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.8330    1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    1.7967    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.5617    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    4.2500    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    5.3292    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    3.5594    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    3.9944    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    5.2066    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    3.0941    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    3.3831   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    3.8626   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    4.3323   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.7050   -3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.7944   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8282   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.7400   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    4.7774   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.2779   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    3.4010   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    5.0751   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.4116   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    1.1517   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.4783   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.0060    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    2.4991    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.9716    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    1.8599    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -0.5135    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -2.5200    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.8840    3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -1.2255    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.8642    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.9981   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.7255   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -1.7461   -2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -5.0230   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -7.0926   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -7.0869   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -4.9961   -4.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -2.8939   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -3.3048    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.0794    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
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 25 26  1  0
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 56112  1  0
 57113  1  0
M  END

  Mrv1652309112108582D          

 59 64  0  0  0  0            999 V2000
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   -4.1075  -10.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5840   -6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331   -4.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1209   -7.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -6.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -6.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -5.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6331   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -5.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9187   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7282   -9.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8323  -11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253  -11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726  -10.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2374  -12.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5345  -11.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -6.6224    0.0000 O   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  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 26 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
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  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
 36 44  1  0  0  0  0
 18 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
  7 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  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250003

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N8O7/c1-27(53)38-43(58)50-36(24-29-15-6-3-7-16-29)44(59)52-22-12-20-37(52)42(57)49-34(23-28-13-4-2-5-14-28)40(55)48-35(25-30-26-46-32-18-9-8-17-31(30)32)41(56)47-33(39(54)51-38)19-10-11-21-45/h2-9,13-18,26-27,33-38,46,53H,10-12,19-25,45H2,1H3,(H,47,56)(H,48,55)(H,49,57)(H,50,58)(H,51,54)

> <INCHI_KEY>
FHSGULRVYLHXFO-UHFFFAOYSA-N

> <FORMULA>
C44H54N8O7

> <MOLECULAR_WEIGHT>
806.965

> <EXACT_MASS>
806.411546111

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17440093845175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(4-aminobutyl)-3,15-dibenzyl-12-(1-hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.8168174119367108

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.885463469254645

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949057940026197

> <JCHEM_PKA_STRONGEST_BASIC>
10.517452499345467

> <JCHEM_POLAR_SURFACE_AREA>
227.85

> <JCHEM_REFRACTIVITY>
219.69169999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4-aminobutyl)-3,15-dibenzyl-12-(1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250003
     RDKit          3D
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)
113118  0  0  0  0  0  0  0  0999 V2000
   -3.8825    4.2903    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    4.2119    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    5.4002    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    3.0527    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    3.3682   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    3.6806   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    4.4951   -1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.1565   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    3.2757   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.8393   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    3.7221   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    3.3126   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    4.1780   -2.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.7813   -0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.1569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.7635    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.8309    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    1.3817    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.1625    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    2.0216    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.4689    1.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    0.2857    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -0.6484    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -1.7955    3.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.9920    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -1.0537    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.0971    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.5298   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.5573   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -2.2941   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.9361   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.5504   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -3.7683   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.9709   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -6.1489   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -6.1562   -3.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -4.9971   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.8121   -3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -2.8093    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -3.0535    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.2597    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.0753    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2050   -0.6031    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0465    2.8282   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.7400   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    4.7774   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7280    5.0751   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.4116   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    1.1517   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.4783   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.0060    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    2.4991    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.9716    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    1.8599    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -0.5135    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -2.5200    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -2.8840    3.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -1.2255    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.8642    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.9981   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.7255   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -1.7461   -2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -5.0230   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -7.0926   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -7.0869   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0914   -2.8939   -4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -3.3048    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.0794    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.9047    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -3.1751    3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012   -3.5675    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -4.7393    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7257   -1.6475   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762   -3.0938   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3259   -2.3975    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290   -0.2990    2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.1237    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.2625    1.8898 H   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     -11.325 -14.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.818 -13.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.788 -14.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.264 -16.436   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.770 -16.756   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -8.233 -17.580   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.709 -19.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.667 -19.972   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.155 -21.654   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.172 -19.869   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.579 -20.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.418 -22.027   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.912 -22.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.142 -21.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.636 -20.693   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.605 -21.838   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -3.160 -19.229   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.653 -18.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.177 -17.444   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.329 -17.124   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.208 -16.299   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.732 -14.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.763 -13.690   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.287 -12.226   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.269 -14.010   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.299 -12.866   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.806 -13.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.836 -12.042   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -7.282 -14.651   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.823 -11.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.854 -10.257   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.378  -8.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.408  -7.648   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.933  -6.183   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.226 -14.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.250 -13.050   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.655 -11.804   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.250 -10.558   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.715 -11.034   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.048 -10.264   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.382 -11.034   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.382 -12.574   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.048 -13.344   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.715 -12.574   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.623 -20.053   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.883 -19.733   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.359 -18.268   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.866 -17.948   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.896 -19.092   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.420 -20.557   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.914 -20.877   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.216 -19.365   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.691 -20.829   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.661 -21.974   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.137 -23.438   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.643 -23.759   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.674 -22.614   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.198 -21.150   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -9.342 -12.362   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   52                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   45                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3                                                       
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   22   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   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   36                                                  
CONECT   45   18   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52    7   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59    2                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0250003
HETATM    1  C1  UNL     1      -3.883   4.290   2.092  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.395   4.212   2.162  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.777   5.400   1.794  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.821   3.053   1.320  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.085   3.368  -0.029  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.185   3.681  -1.061  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.607   4.495  -1.967  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.224   3.157  -1.214  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.516   3.276  -2.718  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.888   2.839  -3.096  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.894   3.722  -2.403  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.295   3.313  -2.758  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.252   4.178  -2.078  1.00  0.00           N  
HETATM   14  N3  UNL     1       0.303   1.781  -0.792  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.098   1.157   0.153  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.569   0.764   1.274  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.554   0.831   0.115  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.105   1.382   1.403  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.522   1.163   1.623  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.571   2.022   1.231  1.00  0.00           C  
HETATM   21  N4  UNL     1       6.742   1.469   1.568  1.00  0.00           N  
HETATM   22  C15 UNL     1       6.542   0.286   2.166  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.406  -0.648   2.707  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.906  -1.796   3.298  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.535  -1.992   3.339  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.696  -1.054   2.796  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.168   0.097   2.200  1.00  0.00           C  
HETATM   28  N5  UNL     1       2.878  -0.530  -0.116  1.00  0.00           N  
HETATM   29  C21 UNL     1       2.179  -1.557  -0.779  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.898  -2.294  -1.573  1.00  0.00           O  
HETATM   31  C22 UNL     1       0.772  -1.936  -0.720  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.252  -2.550  -1.972  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.879  -3.768  -2.461  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.520  -4.971  -1.877  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.042  -6.149  -2.314  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.946  -6.156  -3.356  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.330  -4.997  -3.962  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.795  -3.812  -3.512  1.00  0.00           C  
HETATM   39  N6  UNL     1       0.571  -2.809   0.443  1.00  0.00           N  
HETATM   40  C30 UNL     1      -0.653  -3.054   1.074  1.00  0.00           C  
HETATM   41  O5  UNL     1      -0.815  -4.260   1.494  1.00  0.00           O  
HETATM   42  C31 UNL     1      -1.748  -2.075   1.296  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.689  -2.659   2.362  1.00  0.00           C  
HETATM   44  C33 UNL     1      -3.391  -3.721   1.543  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.076  -3.439   0.095  1.00  0.00           C  
HETATM   46  N7  UNL     1      -2.672  -2.018   0.177  1.00  0.00           N  
HETATM   47  C35 UNL     1      -3.012  -0.876  -0.558  1.00  0.00           C  
HETATM   48  O6  UNL     1      -3.071  -1.068  -1.831  1.00  0.00           O  
HETATM   49  C36 UNL     1      -3.310   0.485  -0.145  1.00  0.00           C  
HETATM   50  C37 UNL     1      -4.758   0.774  -0.599  1.00  0.00           C  
HETATM   51  C38 UNL     1      -5.728  -0.145   0.004  1.00  0.00           C  
HETATM   52  C39 UNL     1      -6.133  -1.346  -0.548  1.00  0.00           C  
HETATM   53  C40 UNL     1      -7.064  -2.159   0.107  1.00  0.00           C  
HETATM   54  C41 UNL     1      -7.600  -1.794   1.309  1.00  0.00           C  
HETATM   55  C42 UNL     1      -7.205  -0.603   1.867  1.00  0.00           C  
HETATM   56  C43 UNL     1      -6.289   0.194   1.219  1.00  0.00           C  
HETATM   57  N8  UNL     1      -3.164   0.833   1.219  1.00  0.00           N  
HETATM   58  C44 UNL     1      -2.360   1.797   1.835  1.00  0.00           C  
HETATM   59  O7  UNL     1      -2.026   1.562   3.056  1.00  0.00           O  
HETATM   60  H1  UNL     1      -4.263   4.250   3.148  1.00  0.00           H  
HETATM   61  H2  UNL     1      -4.168   5.329   1.751  1.00  0.00           H  
HETATM   62  H3  UNL     1      -4.365   3.559   1.434  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.009   3.994   3.201  1.00  0.00           H  
HETATM   64  H5  UNL     1      -0.956   5.207   1.255  1.00  0.00           H  
HETATM   65  H6  UNL     1      -0.735   3.094   1.530  1.00  0.00           H  
HETATM   66  H7  UNL     1      -3.127   3.383  -0.305  1.00  0.00           H  
HETATM   67  H8  UNL     1       0.866   3.863  -0.706  1.00  0.00           H  
HETATM   68  H9  UNL     1       0.384   4.332  -3.041  1.00  0.00           H  
HETATM   69  H10 UNL     1      -0.281   2.705  -3.260  1.00  0.00           H  
HETATM   70  H11 UNL     1       2.032   1.794  -2.768  1.00  0.00           H  
HETATM   71  H12 UNL     1       2.047   2.828  -4.200  1.00  0.00           H  
HETATM   72  H13 UNL     1       2.780   3.740  -1.311  1.00  0.00           H  
HETATM   73  H14 UNL     1       2.773   4.777  -2.748  1.00  0.00           H  
HETATM   74  H15 UNL     1       4.511   2.278  -2.441  1.00  0.00           H  
HETATM   75  H16 UNL     1       4.405   3.401  -3.858  1.00  0.00           H  
HETATM   76  H17 UNL     1       4.728   5.075  -1.868  1.00  0.00           H  
HETATM   77  H18 UNL     1       6.046   4.412  -2.709  1.00  0.00           H  
HETATM   78  H19 UNL     1      -0.403   1.152  -1.313  1.00  0.00           H  
HETATM   79  H20 UNL     1       3.060   1.478  -0.678  1.00  0.00           H  
HETATM   80  H21 UNL     1       2.489   1.006   2.274  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.933   2.499   1.427  1.00  0.00           H  
HETATM   82  H23 UNL     1       5.427   2.972   0.737  1.00  0.00           H  
HETATM   83  H24 UNL     1       7.699   1.860   1.411  1.00  0.00           H  
HETATM   84  H25 UNL     1       8.489  -0.513   2.684  1.00  0.00           H  
HETATM   85  H26 UNL     1       7.571  -2.520   3.717  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.110  -2.884   3.797  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.618  -1.226   2.838  1.00  0.00           H  
HETATM   88  H29 UNL     1       3.847  -0.864   0.248  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.180  -0.998  -0.592  1.00  0.00           H  
HETATM   90  H31 UNL     1      -0.854  -2.726  -1.879  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.335  -1.746  -2.767  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.186  -5.023  -1.057  1.00  0.00           H  
HETATM   93  H34 UNL     1       0.750  -7.093  -1.845  1.00  0.00           H  
HETATM   94  H35 UNL     1       2.374  -7.087  -3.717  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.044  -4.996  -4.786  1.00  0.00           H  
HETATM   96  H37 UNL     1       2.091  -2.894  -4.015  1.00  0.00           H  
HETATM   97  H38 UNL     1       1.420  -3.305   0.852  1.00  0.00           H  
HETATM   98  H39 UNL     1      -1.388  -1.079   1.596  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.359  -1.905   2.766  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.084  -3.175   3.147  1.00  0.00           H  
HETATM  101  H42 UNL     1      -4.501  -3.567   1.651  1.00  0.00           H  
HETATM  102  H43 UNL     1      -3.096  -4.739   1.847  1.00  0.00           H  
HETATM  103  H44 UNL     1      -2.236  -4.027  -0.313  1.00  0.00           H  
HETATM  104  H45 UNL     1      -3.946  -3.582  -0.566  1.00  0.00           H  
HETATM  105  H46 UNL     1      -2.705   1.152  -0.829  1.00  0.00           H  
HETATM  106  H47 UNL     1      -5.004   1.852  -0.386  1.00  0.00           H  
HETATM  107  H48 UNL     1      -4.831   0.667  -1.703  1.00  0.00           H  
HETATM  108  H49 UNL     1      -5.726  -1.647  -1.490  1.00  0.00           H  
HETATM  109  H50 UNL     1      -7.376  -3.094  -0.331  1.00  0.00           H  
HETATM  110  H51 UNL     1      -8.326  -2.397   1.850  1.00  0.00           H  
HETATM  111  H52 UNL     1      -7.629  -0.299   2.834  1.00  0.00           H  
HETATM  112  H53 UNL     1      -6.003   1.124   1.688  1.00  0.00           H  
HETATM  113  H54 UNL     1      -3.778   0.263   1.890  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3    4   63
CONECT    3   64
CONECT    4    5   58   65
CONECT    5    6   66
CONECT    6    7    7    8
CONECT    8    9   14   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   76   77
CONECT   14   15   78
CONECT   15   16   16   17
CONECT   17   18   28   79
CONECT   18   19   80   81
CONECT   19   20   20   27
CONECT   20   21   82
CONECT   21   22   83
CONECT   22   23   23   27
CONECT   23   24   84
CONECT   24   25   25   85
CONECT   25   26   86
CONECT   26   27   27   87
CONECT   28   29   88
CONECT   29   30   30   31
CONECT   31   32   39   89
CONECT   32   33   90   91
CONECT   33   34   34   38
CONECT   34   35   92
CONECT   35   36   36   93
CONECT   36   37   94
CONECT   37   38   38   95
CONECT   38   96
CONECT   39   40   97
CONECT   40   41   41   42
CONECT   42   43   46   98
CONECT   43   44   99  100
CONECT   44   45  101  102
CONECT   45   46  103  104
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   57  105
CONECT   50   51  106  107
CONECT   51   52   52   56
CONECT   52   53  108
CONECT   53   54   54  109
CONECT   54   55  110
CONECT   55   56   56  111
CONECT   56  112
CONECT   57   58  113
CONECT   58   59   59
END

HMDB0250003
     RDKit          3D
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)
113118  0  0  0  0  0  0  0  0999 V2000
   -3.8825    4.2903    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    4.2119    2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    5.4002    1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    3.0527    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    3.3682   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    3.6806   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    4.4951   -1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.1565   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    3.2757   -2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.8393   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    3.7221   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    3.3126   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    4.1780   -2.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.7813   -0.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.1569    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.7635    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.8309    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    1.3817    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.1625    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    2.0216    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419    1.4689    1.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5424    0.2857    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055   -0.6484    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -1.7955    3.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.9920    3.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -1.0537    2.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.0971    2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.5298   -0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.5573   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -2.2941   -1.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.9361   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.5504   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -3.7683   -2.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.9709   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -6.1489   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -6.1562   -3.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -4.9971   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -3.8121   -3.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -2.8093    0.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -3.0535    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.2597    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -2.0753    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -2.6595    2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -3.7206    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.4390    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.0179    0.1767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.8764   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.0685   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.4848   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.7736   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -0.1451    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334   -1.3456   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.1588    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6000   -1.7937    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050   -0.6031    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    0.1942    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    0.8330    1.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    1.7967    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.5617    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    4.2500    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    5.3292    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    3.5594    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    3.9944    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    5.2066    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    3.0941    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    3.3831   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    3.8626   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    4.3323   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.7050   -3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.7944   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8282   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    3.7400   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    4.7774   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.2779   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    3.4010   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    5.0751   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.4116   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    1.1517   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.4783   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.0060    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    2.4991    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271    2.9716    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    1.8599    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -0.5135    2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9461   -3.5819   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    1.1515   -0.8291 H   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

Not Available

Chemical Formula

C₄₄H₅₄N₈O₇

Average Molecular Weight

806.965

Monoisotopic Molecular Weight

806.411546111

IUPAC Name

9-(4-aminobutyl)-3,15-dibenzyl-12-(1-hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

9-(4-aminobutyl)-3,15-dibenzyl-12-(1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C44H54N8O7/c1-27(53)38-43(58)50-36(24-29-15-6-3-7-16-29)44(59)52-22-12-20-37(52)42(57)49-34(23-28-13-4-2-5-14-28)40(55)48-35(25-30-26-46-32-18-9-8-17-31(30)32)41(56)47-33(39(54)51-38)19-10-11-21-45/h2-9,13-18,26-27,33-38,46,53H,10-12,19-25,45H2,1H3,(H,47,56)(H,48,55)(H,49,57)(H,50,58)(H,51,54)

InChI Key

FHSGULRVYLHXFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organooxygen compound
Primary amine
Amine
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	2.12	ALOGPS
logP	0.82	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	227.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	219.69 m³·mol⁻¹	ChemAxon
Polarizability	86.17 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]-	306.919	30932474
DeepCCS	[M+Na]+	280.693	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)	CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O	7352.0	Standard polar	33892256
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)	CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O	5606.1	Standard non polar	33892256
Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)	CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O	7594.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 10V, Positive-QTOF	splash10-0a4i-0000000190-d02469b0025ee57f12f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 20V, Positive-QTOF	splash10-0a4i-1200000490-194bb574a961e4d9d8b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 40V, Positive-QTOF	splash10-00lu-6900000210-e075290f0e08045f1276	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 10V, Negative-QTOF	splash10-0a4i-0000001090-d67598981354e346b8a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 20V, Negative-QTOF	splash10-0a4i-0300006390-b11b8d933319ba8d7429	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) 40V, Negative-QTOF	splash10-0036-9800014100-0802bfe025cb85210ce7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11209163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13885423

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 Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe) (HMDB0250003)

MOL for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

3D MOL for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

3D SDF for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

3D-SDF for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

PDB for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

3D PDB for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

SMILES for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

INCHI for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

Structure for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

3D Structure for HMDB0250003 (Cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra