Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:29:51 UTC

Update Date

2021-09-26 23:11:39 UTC

HMDB ID

HMDB0256177

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan

Description

N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan 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 very few articles have been published on N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-((hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan 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


  Mrv1652309112118302D          

 45 48  0  0  0  0            999 V2000
    6.9538   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -2.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -5.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -4.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -6.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -3.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -5.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -4.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  0  0  0  0
M  END

HMDB0256177
     RDKit          3D
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan
 90 93  0  0  0  0  0  0  0  0999 V2000
   -1.0040   -0.0471    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    1.1512    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.3465    3.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.1734    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.0389    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.3620   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.5503   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.6560    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.2159   -1.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.2750   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -1.1819   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526   -0.0716   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    0.8259   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.7011   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.1500   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0940   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.1355   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.4529    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5586   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -1.8441   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -3.0296   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -3.8747    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.8614   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -5.9562    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -4.6502   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.3510   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -4.9245   -3.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -3.7756   -4.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -3.0776   -3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5130   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.5776   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.4015    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.7019   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.7884   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.6291    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    2.6732    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.5680    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.5214    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    4.6375    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    5.5996    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    4.7727    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    3.8151    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    3.1053   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.2250   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.2540   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    0.0738    4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.9864    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1523    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    1.3844    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    2.2409    4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    2.2413    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    3.3076    3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3080    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    2.1182    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.9446    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.3035   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -2.1338   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.8233   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -2.1517   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -0.8682    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732   -0.5899   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.2950   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.0076   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.9576   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    2.7835   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.8394   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432    1.1862   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    1.8362   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.6526    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.4847   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.8975    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.8070   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -3.7875    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -6.8334    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -5.6146    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -6.1893    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -6.2524   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -5.4538   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -3.4261   -5.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -2.1770   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0295   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.6345   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.6585    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.6197    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056    1.6999    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    3.3818    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    5.5355    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    5.6372    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    3.8833    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    5.1436   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  2  0
 43 45  1  0
 15  9  1  0
 30 21  1  0
 42 36  1  0
 30 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 45 90  1  0
M  END


  Mrv1652309112118302D          

 45 48  0  0  0  0            999 V2000
    6.9538   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335   -2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -2.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -0.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833   -2.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -4.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -5.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -5.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -5.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -4.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -6.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -3.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   -3.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -5.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -5.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087   -4.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256177

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H45N5O6/c1-22(2)18-27(37-34(45)39-16-8-4-5-9-17-39)31(41)35-28(20-24-21-38(3)30-11-7-6-10-26(24)30)32(42)36-29(33(43)44)19-23-12-14-25(40)15-13-23/h6-7,10-15,21-22,27-29,40H,4-5,8-9,16-20H2,1-3H3,(H,35,41)(H,36,42)(H,37,45)(H,43,44)

> <INCHI_KEY>
JVILFANCFWZBFU-UHFFFAOYSA-N

> <FORMULA>
C34H45N5O6

> <MOLECULAR_WEIGHT>
619.763

> <EXACT_MASS>
619.336984189

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.6822220037779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1-methyl-1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.161474316666665

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50418625540432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6731494137365015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9252167970499653

> <JCHEM_POLAR_SURFACE_AREA>
153.0

> <JCHEM_REFRACTIVITY>
170.62470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1-methylindol-3-yl)propanamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256177
     RDKit          3D
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan
 90 93  0  0  0  0  0  0  0  0999 V2000
   -1.0040   -0.0471    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    1.1512    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.3465    3.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.1734    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.0389    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.3620   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.5503   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.6560    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.2159   -1.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.2750   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -1.1819   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526   -0.0716   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    0.8259   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.7011   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.1500   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0940   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.1355   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.4529    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5586   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -1.8441   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -3.0296   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -3.8747    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.8614   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -5.9562    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -4.6502   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.3510   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -4.9245   -3.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -3.7756   -4.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -3.0776   -3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5130   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.5776   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.4015    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.7019   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.7884   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.6291    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    2.6732    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.5680    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.5214    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    4.6375    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    5.5996    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    4.7727    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    3.8151    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    3.1053   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.2250   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.2540   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    0.0738    4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.9864    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1523    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    1.3844    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    2.2409    4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    2.2413    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    3.3076    3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3080    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    2.1182    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.9446    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.3035   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -2.1338   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.8233   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -2.1517   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -0.8682    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732   -0.5899   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.2950   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.0076   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.9576   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    2.7835   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.8394   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432    1.1862   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    1.8362   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.6526    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.4847   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.8975    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.8070   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -3.7875    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -6.8334    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -5.6146    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -6.1893    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -6.2524   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -5.4538   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -3.4261   -5.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -2.1770   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0295   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.6345   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.6585    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.6197    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056    1.6999    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    3.3818    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    5.5355    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    5.6372    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    3.8833    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    5.1436   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  2  0
 43 45  1  0
 15  9  1  0
 30 21  1  0
 42 36  1  0
 30 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 45 90  1  0
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      12.980  -0.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.972  -1.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.460  -1.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.476  -3.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.468  -4.182   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.956  -3.891   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.948  -5.055   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.452  -2.436   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.940  -2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.435  -0.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.923  -0.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.799  -1.451   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.451  -0.707   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.742   0.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.813   2.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.412   3.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.940   3.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.869   2.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.270   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.056  -1.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.931  -3.309   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.419  -3.018   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       7.435  -4.764   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.427  -5.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.931  -7.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.923  -8.548   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.427 -10.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.419 -11.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.907 -10.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.403  -9.421   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.411  -8.257   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.899 -12.040   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.915  -5.637   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.907  -6.802   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.411  -4.182   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      11.972  -5.637   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      13.484  -5.928   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.493  -4.764   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      13.989  -7.384   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      15.518  -7.561   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.334  -8.867   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.820 -10.319   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.365 -10.823   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.064 -10.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.896  -8.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   11                                                  
CONECT   20   13                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   39                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0256177
HETATM    1  C1  UNL     1      -1.004  -0.047   3.769  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.935   1.151   2.849  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.276   2.347   3.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.968   1.173   1.788  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.002   0.039   0.824  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.123   0.362  -0.088  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.159  -0.550  -0.305  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.114  -1.656   0.292  1.00  0.00           O  
HETATM    9  N2  UNL     1      -5.258  -0.216  -1.202  1.00  0.00           N  
HETATM   10  C7  UNL     1      -6.178  -1.275  -1.321  1.00  0.00           C  
HETATM   11  C8  UNL     1      -7.641  -1.182  -0.953  1.00  0.00           C  
HETATM   12  C9  UNL     1      -8.353  -0.072  -1.823  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.313   0.826  -2.111  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.277   1.701  -2.438  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.022   1.150  -1.699  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.793  -0.094  -0.024  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.921   0.136  -1.281  1.00  0.00           O  
HETATM   18  N3  UNL     1       0.469  -0.453   0.466  1.00  0.00           N  
HETATM   19  C14 UNL     1       1.605  -0.559  -0.415  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.358  -1.844  -0.259  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.536  -3.030  -0.527  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.039  -3.875   0.438  1.00  0.00           C  
HETATM   23  N4  UNL     1       0.343  -4.861  -0.140  1.00  0.00           N  
HETATM   24  C18 UNL     1      -0.335  -5.956   0.570  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.393  -4.650  -1.469  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.144  -5.351  -2.525  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.051  -4.924  -3.815  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.796  -3.776  -4.096  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.333  -3.078  -3.030  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.132  -3.513  -1.737  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.572   0.578  -0.150  1.00  0.00           C  
HETATM   32  O3  UNL     1       2.218   1.401   0.743  1.00  0.00           O  
HETATM   33  N5  UNL     1       3.787   0.702  -0.860  1.00  0.00           N  
HETATM   34  C26 UNL     1       4.724   1.788  -0.614  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.245   1.629   0.789  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.213   2.673   1.194  1.00  0.00           C  
HETATM   37  C29 UNL     1       7.555   2.568   0.946  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.479   3.521   1.341  1.00  0.00           C  
HETATM   39  C31 UNL     1       8.039   4.637   2.019  1.00  0.00           C  
HETATM   40  O4  UNL     1       8.963   5.600   2.419  1.00  0.00           O  
HETATM   41  C32 UNL     1       6.692   4.773   2.283  1.00  0.00           C  
HETATM   42  C33 UNL     1       5.785   3.815   1.883  1.00  0.00           C  
HETATM   43  C34 UNL     1       4.121   3.105  -0.787  1.00  0.00           C  
HETATM   44  O5  UNL     1       2.900   3.225  -1.080  1.00  0.00           O  
HETATM   45  O6  UNL     1       4.857   4.254  -0.638  1.00  0.00           O  
HETATM   46  H1  UNL     1      -1.685   0.074   4.611  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.209  -0.986   3.243  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.033  -0.152   4.196  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.093   1.384   2.506  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.738   2.241   4.724  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.364   2.241   3.963  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.116   3.308   3.259  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.959   1.308   2.259  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.799   2.118   1.201  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.187  -0.945   1.262  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.023   1.303  -0.519  1.00  0.00           H  
HETATM   57  H12 UNL     1      -5.848  -2.134  -0.643  1.00  0.00           H  
HETATM   58  H13 UNL     1      -6.061  -1.823  -2.319  1.00  0.00           H  
HETATM   59  H14 UNL     1      -8.072  -2.152  -1.203  1.00  0.00           H  
HETATM   60  H15 UNL     1      -7.714  -0.868   0.089  1.00  0.00           H  
HETATM   61  H16 UNL     1      -8.873  -0.590  -2.661  1.00  0.00           H  
HETATM   62  H17 UNL     1      -9.192   0.295  -1.187  1.00  0.00           H  
HETATM   63  H18 UNL     1      -6.750  -0.008  -2.666  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.090   0.958  -0.992  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.442   2.784  -2.136  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.984   1.839  -3.521  1.00  0.00           H  
HETATM   67  H22 UNL     1      -4.143   1.186  -2.362  1.00  0.00           H  
HETATM   68  H23 UNL     1      -4.888   1.836  -0.828  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.602  -0.653   1.473  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.249  -0.485  -1.474  1.00  0.00           H  
HETATM   71  H26 UNL     1       2.794  -1.897   0.777  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.260  -1.807  -0.940  1.00  0.00           H  
HETATM   73  H28 UNL     1       1.169  -3.788   1.512  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.355  -6.833   0.662  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.492  -5.615   1.621  1.00  0.00           H  
HETATM   76  H31 UNL     1      -1.266  -6.189   0.066  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.730  -6.252  -2.323  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.357  -5.454  -4.659  1.00  0.00           H  
HETATM   79  H34 UNL     1       0.964  -3.426  -5.104  1.00  0.00           H  
HETATM   80  H35 UNL     1       1.924  -2.177  -3.196  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.993  -0.030  -1.586  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.599   1.634  -1.289  1.00  0.00           H  
HETATM   83  H38 UNL     1       4.380   1.658   1.518  1.00  0.00           H  
HETATM   84  H39 UNL     1       5.724   0.620   0.912  1.00  0.00           H  
HETATM   85  H40 UNL     1       7.906   1.700   0.417  1.00  0.00           H  
HETATM   86  H41 UNL     1       9.527   3.382   1.118  1.00  0.00           H  
HETATM   87  H42 UNL     1       9.417   5.536   3.340  1.00  0.00           H  
HETATM   88  H43 UNL     1       6.327   5.637   2.809  1.00  0.00           H  
HETATM   89  H44 UNL     1       4.728   3.883   2.072  1.00  0.00           H  
HETATM   90  H45 UNL     1       4.551   5.144  -1.001  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   49
CONECT    3   50   51   52
CONECT    4    5   53   54
CONECT    5    6   16   55
CONECT    6    7   56
CONECT    7    8    8    9
CONECT    9   10   15
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   67   68
CONECT   16   17   17   18
CONECT   18   19   69
CONECT   19   20   31   70
CONECT   20   21   71   72
CONECT   21   22   22   30
CONECT   22   23   73
CONECT   23   24   25
CONECT   24   74   75   76
CONECT   25   26   26   30
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   31   32   32   33
CONECT   33   34   81
CONECT   34   35   43   82
CONECT   35   36   83   84
CONECT   36   37   37   42
CONECT   37   38   85
CONECT   38   39   39   86
CONECT   39   40   41
CONECT   40   87
CONECT   41   42   42   88
CONECT   42   89
CONECT   43   44   44   45
CONECT   45   90
END

HMDB0256177
     RDKit          3D
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan
 90 93  0  0  0  0  0  0  0  0999 V2000
   -1.0040   -0.0471    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    1.1512    2.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    2.3465    3.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.1734    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.0389    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    0.3620   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.5503   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -1.6560    0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.2159   -1.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.2750   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409   -1.1819   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526   -0.0716   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    0.8259   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.7011   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223    1.1500   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0940   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.1355   -1.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.4529    0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5586   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -1.8441   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -3.0296   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -3.8747    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427   -4.8614   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -5.9562    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -4.6502   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -5.3510   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -4.9245   -3.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -3.7756   -4.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -3.0776   -3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5130   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.5776   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.4015    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.7019   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    1.7884   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    1.6291    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    2.6732    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.5680    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.5214    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    4.6375    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9628    5.5996    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    4.7727    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    3.8151    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    3.1053   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.2250   -1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.2540   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    0.0738    4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.9864    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1523    4.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    1.3844    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    2.2409    4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    2.2413    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    3.3076    3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3080    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985    2.1182    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.9446    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234    1.3035   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484   -2.1338   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -1.8233   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718   -2.1517   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -0.8682    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8732   -0.5899   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.2950   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7503   -0.0076   -2.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0900    0.9576   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424    2.7835   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    1.8394   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432    1.1862   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    1.8362   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -0.6526    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -0.4847   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.8975    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.8070   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -3.7875    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -6.8334    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -5.6146    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -6.1893    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -6.2524   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -5.4538   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -3.4261   -5.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -2.1770   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0295   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    1.6345   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.6585    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.6197    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056    1.6999    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    3.3818    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    5.5355    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270    5.6372    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    3.8833    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    5.1436   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 34 43  1  0
 43 44  2  0
 43 45  1  0
 15  9  1  0
 30 21  1  0
 42 36  1  0
 30 25  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 45 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-3-(1-methyl-1H-indol-3-yl)propylidene}amino)-3-(4-hydroxyphenyl)propanoate	HMDB

Chemical Formula

C₃₄H₄₅N₅O₆

Average Molecular Weight

619.763

Monoisotopic Molecular Weight

619.336984189

IUPAC Name

2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1-methyl-1H-indol-3-yl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1-methylindol-3-yl)propanamido}-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C34H45N5O6/c1-22(2)18-27(37-34(45)39-16-8-4-5-9-17-39)31(41)35-28(20-24-21-38(3)30-11-7-6-10-26(24)30)32(42)36-29(33(43)44)19-23-12-14-25(40)15-13-23/h6-7,10-15,21-22,27-29,40H,4-5,8-9,16-20H2,1-3H3,(H,35,41)(H,36,42)(H,37,45)(H,43,44)

InChI Key

JVILFANCFWZBFU-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Triptan
Alpha-amino acid amide
3-phenylpropanoic-acid
N-alkylindole
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Azepane
Fatty acyl
Benzenoid
Substituted pyrrole
N-methylpyrrole
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.61	ALOGPS
logP	4.16	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	170.62 m³·mol⁻¹	ChemAxon
Polarizability	67.68 Å³	ChemAxon
Number of Rings	4	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]-	276.423	30932474
DeepCCS	[M+Na]+	251.552	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.1	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	222.8	32859911
AllCCS	[M+HCOO]-	226.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.2857 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3450.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	767.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	635.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1437.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	691.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2083.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	203.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	93.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	5745.0	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3305.3	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	5281.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4747.2	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4413.3	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #1	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6357.0	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #10	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4767.7	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #10	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4553.4	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #10	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6550.3	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #2	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4859.2	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #2	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4436.3	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #2	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6419.2	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #3	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4856.9	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #3	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4421.9	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #3	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6419.0	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4798.2	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4486.1	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #4	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6447.6	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4768.6	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4479.0	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #5	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6419.3	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #6	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4898.9	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #6	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4498.8	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #6	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	6496.0	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4716.4	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4488.3	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #7	CC(C)CC(C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6472.1	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #8	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4687.4	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #8	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	4480.1	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #8	CC(C)CC(C(=O)NC(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C	6464.2	Standard polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #9	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4806.2	Semi standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #9	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4498.5	Standard non polar	33892256
N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan,3TMS,isomer #9	CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6539.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	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

28581845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44208955

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 N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan (HMDB0256177)

MOL for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

3D MOL for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

3D SDF for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

3D-SDF for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

PDB for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

3D PDB for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

SMILES for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

INCHI for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

Structure for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

3D Structure for HMDB0256177 (N-((Hexahydro-1-azepinyl)carbonyl)-leucyl(1-methyl)-tryptophyl-tryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra