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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (1) Show 2 proteins XML

enzymes (1)transporters (1) Show 2 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:09:04 UTC

Update Date

2021-10-01 21:19:23 UTC

HMDB ID

HMDB0250987

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deltorphin II

Description

Deltorphin II 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 Deltorphin II. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deltorphin ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deltorphin II 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


  Mrv1652309112110092D          

 56 57  0  0  0  0            999 V2000
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 47 56  1  0  0  0  0
M  END

HMDB0250987
     RDKit          3D
Deltorphin II
110111  0  0  0  0  0  0  0  0999 V2000
    3.9922   -1.1584    3.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.5463    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.7126    2.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    0.3901    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    1.5561    2.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.1657    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    1.4024    3.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -0.3393    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.6142    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    1.5646    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    2.4689   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461    2.4303   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    3.3554   -2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.4883   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584    0.5922   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -1.0974    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -1.5928    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.1347    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.6548   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -3.1052   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -4.0157   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -4.2727    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -5.0908    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.6909    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -5.4467   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -4.6176   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.8690   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.0951   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1533   -2.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.4543   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.7514   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8572   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9838   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.8857   -4.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    4.1328   -3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2608   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.7900   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.5098   -1.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6738   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    0.2228   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -0.1128   -1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.0937    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   -0.3845   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838    0.6445    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630    1.6451    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9418    0.6492   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7819    1.7534    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2836    3.0497   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9600    4.2603    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.1291   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -1.6679    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -2.2190    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -1.4474    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.0876    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    2.3895    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    3.1198   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.4520    3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -1.2924    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.0814    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.5542    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664   -1.6716    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.5507    3.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    1.3793    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    2.2446    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -1.3485    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -0.5404    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    1.6303    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804    3.2187   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091    3.1053   -3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    1.4726   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.1120   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.7435    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.7216   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -3.1796    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.4000   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -3.8174    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -5.2773    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -6.3276    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -5.9254   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.4422   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.9828   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.1806   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    1.1699   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.4471   -4.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.5438   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.2661   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    4.6706   -4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.9642   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    0.0285    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.3117    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -0.5979   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313   -0.1221   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7923    1.5935   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.7758    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8569    4.4480   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6024    4.9434    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -2.4062    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1753   -3.3088    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3629   -2.2341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0318   -1.7917    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -2.2224    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -0.4662    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -1.5546    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.1699    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    3.3426    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    2.5494    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.5443    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.6238   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    3.9606   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    2.6652   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 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  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
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 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
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 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
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 43 51  1  0
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 51 53  1  0
 39 54  1  0
 54 55  1  0
 54 56  1  0
 15  9  1  0
 26 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  3 61  1  0
  6 62  1  0
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 11 68  1  0
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 31 84  1  0
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 38 88  1  0
 39 89  1  0
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 43 91  1  0
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 49 96  1  0
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 52 99  1  0
 52100  1  0
 53101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
 56109  1  0
 56110  1  0
M  END


  Mrv1652309112110092D          

 56 57  0  0  0  0            999 V2000
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 47 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250987

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)

> <INCHI_KEY>
NUNBRHVOPFWRRG-UHFFFAOYSA-N

> <FORMULA>
C38H54N8O10

> <MOLECULAR_WEIGHT>
782.896

> <EXACT_MASS>
782.396289971

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.06725397562835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-phenylpropanamido)-4-{[1-({1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-3.006331676938905

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508594960459565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774665357057562

> <JCHEM_PKA_STRONGEST_BASIC>
7.727043021110185

> <JCHEM_POLAR_SURFACE_AREA>
301.23999999999995

> <JCHEM_REFRACTIVITY>
201.6105

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-phenylpropanamido)-4-[(1-{[1-(carbamoylmethylcarbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250987
     RDKit          3D
Deltorphin II
110111  0  0  0  0  0  0  0  0999 V2000
    3.9922   -1.1584    3.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.5463    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.7126    2.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    0.3901    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    1.5561    2.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.1657    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    1.4024    3.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -0.3393    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.6142    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    1.5646    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    2.4689   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461    2.4303   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    3.3554   -2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.4883   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584    0.5922   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -1.0974    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -1.5928    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.1347    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.6548   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -3.1052   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -4.0157   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -4.2727    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -5.0908    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.6909    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -5.4467   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -4.6176   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.8690   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.0951   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1533   -2.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.4543   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.7514   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8572   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9838   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.8857   -4.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    4.1328   -3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2608   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.7900   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.5098   -1.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6738   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    0.2228   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -0.1128   -1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.0937    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   -0.3845   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838    0.6445    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630    1.6451    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9418    0.6492   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7819    1.7534    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2836    3.0497   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9600    4.2603    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.1291   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -1.6679    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -2.2190    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -1.4474    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.0876    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    2.3895    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    3.1198   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.4520    3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -1.2924    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.0814    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.5542    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664   -1.6716    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.5507    3.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    1.3793    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    2.2446    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -1.3485    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -0.5404    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    1.6303    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804    3.2187   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091    3.1053   -3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    1.4726   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.1120   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0577   -1.7216   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -3.1796    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.4000   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -3.8174    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -5.2773    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -6.3276    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -5.9254   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.4422   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.9828   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.1806   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    1.1699   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.4471   -4.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3404    2.2661   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2096    0.9642   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    0.0285    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.3117    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -0.5979   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313   -0.1221   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7923    1.5935   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.7758    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8569    4.4480   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6024    4.9434    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -2.4062    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1753   -3.3088    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3629   -2.2341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0318   -1.7917    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -2.2224    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -0.4662    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -1.5546    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.1699    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    3.3426    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    2.5494    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.5443    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.6238   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    3.9606   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    2.6652   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      21.339 -26.180   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      17.338 -25.410   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      14.670 -23.870   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      25.340 -25.410   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.674 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      29.341 -26.180   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      33.342 -25.410   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      34.676 -27.720   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      37.343 -26.180   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      40.010 -27.720   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

COMPND    HMDB0250988
HETATM    1  C1  UNL     1      -6.120   1.111  -2.929  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.764   0.714  -1.465  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.315  -0.671  -1.394  1.00  0.00           N  
HETATM    4  C3  UNL     1      -7.434  -0.888  -0.583  1.00  0.00           C  
HETATM    5  O1  UNL     1      -7.934   0.118   0.038  1.00  0.00           O  
HETATM    6  C4  UNL     1      -8.093  -2.169  -0.379  1.00  0.00           C  
HETATM    7  N2  UNL     1      -7.295  -3.250  -0.892  1.00  0.00           N  
HETATM    8  C5  UNL     1      -9.436  -2.251  -1.087  1.00  0.00           C  
HETATM    9  C6  UNL     1     -10.382  -1.194  -0.668  1.00  0.00           C  
HETATM   10  C7  UNL     1     -11.236  -1.252   0.388  1.00  0.00           C  
HETATM   11  C8  UNL     1     -12.072  -0.194   0.645  1.00  0.00           C  
HETATM   12  C9  UNL     1     -12.113   0.956  -0.109  1.00  0.00           C  
HETATM   13  O2  UNL     1     -12.961   2.014   0.160  1.00  0.00           O  
HETATM   14  C10 UNL     1     -11.225   1.004  -1.198  1.00  0.00           C  
HETATM   15  C11 UNL     1     -10.396  -0.056  -1.445  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.296   0.753  -1.335  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.602   0.003  -2.039  1.00  0.00           O  
HETATM   18  N3  UNL     1      -3.696   1.631  -0.418  1.00  0.00           N  
HETATM   19  C13 UNL     1      -2.330   1.861  -0.149  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.034   2.587   1.112  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.541   1.919   2.338  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.786   2.322   2.810  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.389   1.779   3.921  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.715   0.780   4.603  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.468   0.349   4.163  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.899   0.931   3.030  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.455   0.616  -0.172  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.871  -0.538  -0.207  1.00  0.00           O  
HETATM   29  N4  UNL     1      -0.060   0.886  -0.167  1.00  0.00           N  
HETATM   30  C22 UNL     1       0.994  -0.100  -0.233  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.564  -0.113  -1.660  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.502  -0.474  -2.685  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.061  -0.424  -4.045  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.278  -0.092  -4.184  1.00  0.00           O  
HETATM   35  O6  UNL     1       0.346  -0.715  -5.208  1.00  0.00           O  
HETATM   36  C26 UNL     1       2.138   0.202   0.679  1.00  0.00           C  
HETATM   37  O7  UNL     1       2.069   1.190   1.470  1.00  0.00           O  
HETATM   38  N5  UNL     1       3.268  -0.599   0.650  1.00  0.00           N  
HETATM   39  C27 UNL     1       4.480  -0.542   1.401  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.569  -0.182   0.497  1.00  0.00           C  
HETATM   41  O8  UNL     1       5.345   0.671  -0.435  1.00  0.00           O  
HETATM   42  N6  UNL     1       6.909  -0.700   0.542  1.00  0.00           N  
HETATM   43  C29 UNL     1       7.886  -0.216  -0.424  1.00  0.00           C  
HETATM   44  C30 UNL     1       9.150   0.141   0.226  1.00  0.00           C  
HETATM   45  O9  UNL     1       9.308  -0.019   1.469  1.00  0.00           O  
HETATM   46  N7  UNL     1      10.234   0.676  -0.520  1.00  0.00           N  
HETATM   47  C31 UNL     1      11.485   1.027   0.109  1.00  0.00           C  
HETATM   48  C32 UNL     1      12.088  -0.167   0.727  1.00  0.00           C  
HETATM   49  N8  UNL     1      13.324  -0.078   1.409  1.00  0.00           N  
HETATM   50  O10 UNL     1      11.508  -1.284   0.656  1.00  0.00           O  
HETATM   51  C33 UNL     1       8.077  -1.146  -1.587  1.00  0.00           C  
HETATM   52  C34 UNL     1       8.535  -2.523  -1.221  1.00  0.00           C  
HETATM   53  C35 UNL     1       6.840  -1.140  -2.470  1.00  0.00           C  
HETATM   54  C36 UNL     1       4.431   0.426   2.591  1.00  0.00           C  
HETATM   55  C37 UNL     1       3.399   0.032   3.608  1.00  0.00           C  
HETATM   56  C38 UNL     1       5.773   0.518   3.285  1.00  0.00           C  
HETATM   57  H1  UNL     1      -5.639   2.038  -3.225  1.00  0.00           H  
HETATM   58  H2  UNL     1      -7.207   1.092  -3.029  1.00  0.00           H  
HETATM   59  H3  UNL     1      -5.724   0.275  -3.543  1.00  0.00           H  
HETATM   60  H4  UNL     1      -6.310   1.347  -0.752  1.00  0.00           H  
HETATM   61  H5  UNL     1      -5.807  -1.365  -1.966  1.00  0.00           H  
HETATM   62  H6  UNL     1      -8.226  -2.361   0.721  1.00  0.00           H  
HETATM   63  H7  UNL     1      -7.847  -4.153  -0.829  1.00  0.00           H  
HETATM   64  H8  UNL     1      -7.061  -3.102  -1.885  1.00  0.00           H  
HETATM   65  H9  UNL     1      -9.877  -3.215  -0.750  1.00  0.00           H  
HETATM   66  H10 UNL     1      -9.267  -2.305  -2.158  1.00  0.00           H  
HETATM   67  H11 UNL     1     -11.223  -2.133   0.994  1.00  0.00           H  
HETATM   68  H12 UNL     1     -12.771  -0.223   1.492  1.00  0.00           H  
HETATM   69  H13 UNL     1     -12.655   2.770   0.781  1.00  0.00           H  
HETATM   70  H14 UNL     1     -11.233   1.903  -1.809  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.718   0.041  -2.314  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.399   2.217   0.148  1.00  0.00           H  
HETATM   73  H17 UNL     1      -1.878   2.425  -1.023  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.940   2.729   1.278  1.00  0.00           H  
HETATM   75  H19 UNL     1      -2.436   3.642   1.143  1.00  0.00           H  
HETATM   76  H20 UNL     1      -4.331   3.104   2.309  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.353   2.133   4.247  1.00  0.00           H  
HETATM   78  H22 UNL     1      -4.186   0.347   5.486  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.974  -0.426   4.721  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.949   0.601   2.695  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.307   1.890  -0.110  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.645  -1.107  -0.041  1.00  0.00           H  
HETATM   83  H27 UNL     1       2.390  -0.842  -1.745  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.979   0.878  -1.917  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.183  -1.537  -2.522  1.00  0.00           H  
HETATM   86  H30 UNL     1      -0.377   0.157  -2.616  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.046  -1.689  -5.314  1.00  0.00           H  
HETATM   88  H32 UNL     1       3.254  -1.422  -0.051  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.644  -1.521   1.918  1.00  0.00           H  
HETATM   90  H34 UNL     1       7.187  -1.405   1.242  1.00  0.00           H  
HETATM   91  H35 UNL     1       7.460   0.725  -0.883  1.00  0.00           H  
HETATM   92  H36 UNL     1      10.106   0.818  -1.541  1.00  0.00           H  
HETATM   93  H37 UNL     1      11.262   1.781   0.921  1.00  0.00           H  
HETATM   94  H38 UNL     1      12.154   1.535  -0.617  1.00  0.00           H  
HETATM   95  H39 UNL     1      13.676   0.801   1.860  1.00  0.00           H  
HETATM   96  H40 UNL     1      13.951  -0.911   1.500  1.00  0.00           H  
HETATM   97  H41 UNL     1       8.912  -0.688  -2.190  1.00  0.00           H  
HETATM   98  H42 UNL     1       9.556  -2.528  -0.807  1.00  0.00           H  
HETATM   99  H43 UNL     1       7.863  -3.045  -0.500  1.00  0.00           H  
HETATM  100  H44 UNL     1       8.527  -3.127  -2.168  1.00  0.00           H  
HETATM  101  H45 UNL     1       7.027  -1.741  -3.402  1.00  0.00           H  
HETATM  102  H46 UNL     1       6.623  -0.097  -2.727  1.00  0.00           H  
HETATM  103  H47 UNL     1       6.001  -1.594  -1.903  1.00  0.00           H  
HETATM  104  H48 UNL     1       4.266   1.437   2.145  1.00  0.00           H  
HETATM  105  H49 UNL     1       2.902   0.971   3.989  1.00  0.00           H  
HETATM  106  H50 UNL     1       2.650  -0.686   3.280  1.00  0.00           H  
HETATM  107  H51 UNL     1       3.893  -0.377   4.547  1.00  0.00           H  
HETATM  108  H52 UNL     1       6.603   0.607   2.554  1.00  0.00           H  
HETATM  109  H53 UNL     1       5.978  -0.324   3.971  1.00  0.00           H  
HETATM  110  H54 UNL     1       5.700   1.422   3.960  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   16   60
CONECT    3    4   61
CONECT    4    5    5    6
CONECT    6    7    8   62
CONECT    7   63   64
CONECT    8    9   65   66
CONECT    9   10   10   15
CONECT   10   11   67
CONECT   11   12   12   68
CONECT   12   13   14
CONECT   13   69
CONECT   14   15   15   70
CONECT   15   71
CONECT   16   17   17   18
CONECT   18   19   72
CONECT   19   20   27   73
CONECT   20   21   74   75
CONECT   21   22   22   26
CONECT   22   23   76
CONECT   23   24   24   77
CONECT   24   25   78
CONECT   25   26   26   79
CONECT   26   80
CONECT   27   28   28   29
CONECT   29   30   81
CONECT   30   31   36   82
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   34   35
CONECT   35   87
CONECT   36   37   37   38
CONECT   38   39   88
CONECT   39   40   54   89
CONECT   40   41   41   42
CONECT   42   43   90
CONECT   43   44   51   91
CONECT   44   45   45   46
CONECT   46   47   92
CONECT   47   48   93   94
CONECT   48   49   50   50
CONECT   49   95   96
CONECT   51   52   53   97
CONECT   52   98   99  100
CONECT   53  101  102  103
CONECT   54   55   56  104
CONECT   55  105  106  107
CONECT   56  108  109  110
END

HMDB0250987
     RDKit          3D
Deltorphin II
110111  0  0  0  0  0  0  0  0999 V2000
    3.9922   -1.1584    3.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -0.5463    2.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.7126    2.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360    0.3901    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    1.5561    2.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4773    0.1657    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    1.4024    3.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -0.3393    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1204    0.6142    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0925    1.5646    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    2.4689   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9461    2.4303   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8885    3.3554   -2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657    1.4883   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584    0.5922   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -1.0974    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -1.5928    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.1347    0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -1.6548   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -3.1052   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -4.0157   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -4.2727    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -5.0908    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.6909    0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -5.4467   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -4.6176   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -0.8690   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.0951   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.1533   -2.1618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.4543   -2.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.7514   -3.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8572   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9838   -3.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    2.8857   -4.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    4.1328   -3.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.2608   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.7900   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    0.5098   -1.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6738   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    0.2228   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -0.1128   -1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.0937    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5826   -0.3845   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838    0.6445    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1630    1.6451    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9418    0.6492   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7819    1.7534    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2836    3.0497   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9600    4.2603    0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2559    3.1291   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598   -1.6679    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1960   -2.2190    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8427   -1.4474    2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.0876    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    2.3895    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    3.1198   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -0.4520    3.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -1.2924    4.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.0814    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.5542    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664   -1.6716    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.5507    3.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    1.3793    4.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686    2.2446    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -1.3485    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -0.5404    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    1.6303    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7804    3.2187   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091    3.1053   -3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    1.4726   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.1120   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.7435    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -1.7216   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -3.1796    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.4000   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -3.8174    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -5.2773    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -6.3276    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -5.9254   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -4.4422   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -1.9828   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.1806   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    1.1699   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.4471   -4.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.5438   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.2661   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    4.6706   -4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.9642   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    0.0285    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606    0.3117    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257   -0.5979   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3313   -0.1221   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7923    1.5935   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8137    1.7758    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8569    4.4480   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6024    4.9434    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0779   -2.4062    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1753   -3.3088    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3629   -2.2341   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0318   -1.7917    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4259   -2.2224    2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2229   -0.4662    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -1.5546    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.1699    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    3.3426    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    2.5494    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    1.5443    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    3.6238   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    3.9606   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    2.6652   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 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  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 43 51  1  0
 51 52  1  0
 51 53  1  0
 39 54  1  0
 54 55  1  0
 54 56  1  0
 15  9  1  0
 26 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  3 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
 10 67  1  0
 11 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 35 87  1  0
 38 88  1  0
 39 89  1  0
 42 90  1  0
 43 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 49 95  1  0
 49 96  1  0
 51 97  1  0
 52 98  1  0
 52 99  1  0
 52100  1  0
 53101  1  0
 53102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 55106  1  0
 55107  1  0
 56108  1  0
 56109  1  0
 56110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₄N₈O₁₀

Average Molecular Weight

782.896

Monoisotopic Molecular Weight

782.396289971

IUPAC Name

4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-phenylpropanamido)-4-{[1-({1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

Traditional Name

4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-phenylpropanamido)-4-[(1-{[1-(carbamoylmethylcarbamoyl)-2-methylpropyl]carbamoyl}-2-methylpropyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)

InChI Key

NUNBRHVOPFWRRG-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
Glutamic acid or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.2	ALOGPS
logP	-3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.24 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	201.61 m³·mol⁻¹	ChemAxon
Polarizability	81.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	264.529	30932474
DeepCCS	[M-H]-	262.655	30932474
DeepCCS	[M-2H]-	296.173	30932474
DeepCCS	[M+Na]+	270.27	30932474
AllCCS	[M+H]+	278.0	32859911
AllCCS	[M+H-H2O]+	278.1	32859911
AllCCS	[M+NH4]+	277.9	32859911
AllCCS	[M+Na]+	277.8	32859911
AllCCS	[M-H]-	254.4	32859911
AllCCS	[M+Na-2H]-	259.1	32859911
AllCCS	[M+HCOO]-	264.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deltorphin II,1TMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6133.3	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5197.6	Standard non polar	33892256
Deltorphin II,1TMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10912.3	Standard polar	33892256
Deltorphin II,1TMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C)C(C)C)C(C)C	6175.2	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C)C(C)C)C(C)C	5269.0	Standard non polar	33892256
Deltorphin II,1TMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C)C(C)C)C(C)C	10759.0	Standard polar	33892256
Deltorphin II,1TMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6251.7	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5218.2	Standard non polar	33892256
Deltorphin II,1TMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10539.5	Standard polar	33892256
Deltorphin II,1TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6330.3	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5283.2	Standard non polar	33892256
Deltorphin II,1TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10336.7	Standard polar	33892256
Deltorphin II,1TMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C)C(C)C)C(C)C	6261.4	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C)C(C)C)C(C)C	5324.4	Standard non polar	33892256
Deltorphin II,1TMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C)C(C)C)C(C)C	10326.4	Standard polar	33892256
Deltorphin II,1TMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C)C(C)C	6119.8	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C)C(C)C	5208.8	Standard non polar	33892256
Deltorphin II,1TMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C)C(C)C	10853.3	Standard polar	33892256
Deltorphin II,1TMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	6112.5	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	5207.1	Standard non polar	33892256
Deltorphin II,1TMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	10853.6	Standard polar	33892256
Deltorphin II,1TMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	6116.7	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	5229.3	Standard non polar	33892256
Deltorphin II,1TMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	10872.5	Standard polar	33892256
Deltorphin II,1TMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	6136.2	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	5240.5	Standard non polar	33892256
Deltorphin II,1TMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C	10876.3	Standard polar	33892256
Deltorphin II,1TMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	6135.8	Semi standard non polar	33892256
Deltorphin II,1TMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	5270.3	Standard non polar	33892256
Deltorphin II,1TMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	10729.0	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6358.3	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5339.0	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #1	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10650.4	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	6389.9	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	5393.4	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #10	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	10527.5	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6460.3	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5361.3	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #2	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10348.4	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	6480.0	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	5428.2	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C	10102.7	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	6450.9	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	5454.7	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #4	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	10059.5	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	6351.6	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	5339.6	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #5	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)N(C(C(=O)NCC(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	10592.5	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	6345.3	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5341.7	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #6	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)N(C(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	10592.9	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	6364.5	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5364.1	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #7	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	10601.2	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	6366.7	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	5373.5	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #8	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NCC(N)=O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	10604.0	Standard polar	33892256
Deltorphin II,1TBDMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	6362.3	Semi standard non polar	33892256
Deltorphin II,1TBDMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	5403.2	Standard non polar	33892256
Deltorphin II,1TBDMS,isomer #9	CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)NCC(N)=O)C(C)C	10490.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 10V, Positive-QTOF	splash10-01wr-4911232500-8dafeec3ac9fcb335d8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 20V, Positive-QTOF	splash10-0pki-7900012000-86c2a48197373bb90737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 40V, Positive-QTOF	splash10-0006-9800102000-dafdbc826d34cabba5e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 10V, Negative-QTOF	splash10-001i-0000001900-5e3df59f3655e4aec258	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 20V, Negative-QTOF	splash10-0173-3303639400-e1a07b9711f480b00260	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deltorphin II 40V, Negative-QTOF	splash10-0006-4901031000-6ee0a3c9f97c259d8b9d	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

3508249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4302466

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 ]

Enzymes

Enzyme Details

1. Solute carrier organic anion transporter family member 3A1

General function:: Not Available
Specific function:: Mediates the Na(+)-independent transport of organic anions. Mediates transport of prostaglandins (PG) E1 and E2, thyroxine (T4), deltorphin II, BQ-123 and vasopressin.
Gene Name:: SLCO3A1
Uniprot ID:: Q99N02
Molecular weight:: 76824.505

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 3A1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as estrone-3-sulfate (PubMed:10873595). Mediates transport of prostaglandins (PG) E1 and E2, thyroxine (T4), deltorphin II, BQ-123 and vasopressin, but not DPDPE (a derivative of enkephalin lacking an N-terminal tyrosine residue), estrone-3- sulfate, taurocholate, digoxin nor DHEAS (PubMed:16971491)
Gene Name:: SLCO3A1
Uniprot ID:: Q9UIG8
Molecular weight:: 76552.1

Showing metabocard for Deltorphin II (HMDB0250987)

MOL for HMDB0250987 (Deltorphin II)

3D MOL for HMDB0250987 (Deltorphin II)

3D SDF for HMDB0250987 (Deltorphin II)

3D-SDF for HMDB0250987 (Deltorphin II)

PDB for HMDB0250987 (Deltorphin II)

3D PDB for HMDB0250987 (Deltorphin II)

SMILES for HMDB0250987 (Deltorphin II)

INCHI for HMDB0250987 (Deltorphin II)

Structure for HMDB0250987 (Deltorphin II)

3D Structure for HMDB0250987 (Deltorphin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes

Transporters