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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:24:46 UTC

Update Date

2021-09-14 15:36:54 UTC

HMDB ID

HMDB0059792

Secondary Accession Numbers

HMDB59792

Metabolite Identification

Common Name

Opiorphin

Description

Opiorphin is an endogenous 5-residue opioid peptide (Gln-Arg-Phe-Ser-Arg) first isolated from human saliva. Initial research with mice shows the compound has a painkilling effect greater than that of morphine. It works by stopping the normal breakdown of enkephalins, natural pain-killing opioids in the spinal cord. Opiorphin originates from the N-terminal region of the protein PROL1 (proline rich, lacrimal 1) and inhibits three proteases: neutral ecto-endopeptidase (MME), ecto-aminopeptidase N (ANPEP) and a dipeptidyl peptidase DPP3. This protease inhibitory action extends the duration of enkephalins, which are natural pain killers that are released in response to specific potentially painful stimuli.

Structure

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


  Mrv0541 03041314272D          

 54 54  0  0  0  0            999 V2000
   -2.1942    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    7.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5569    4.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    4.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666    3.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    8.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    7.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    9.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    5.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    6.9768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    6.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    6.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    4.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    3.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    2.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 17 30  1  6  0  0  0
 31 22  2  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
 35 29  1  0  0  0  0
 36 12  1  0  0  0  0
 36 28  1  0  0  0  0
 37 13  1  0  0  0  0
 37 29  1  0  0  0  0
 18 38  1  1  0  0  0
 38 23  2  0  0  0  0
 19 39  1  1  0  0  0
 39 26  2  0  0  0  0
 20 40  1  1  0  0  0
 40 24  2  0  0  0  0
 21 41  1  1  0  0  0
 41 25  2  0  0  0  0
 42 15  1  0  0  0  0
 43 22  1  0  0  0  0
 23 44  1  4  0  0  0
 24 45  1  4  0  0  0
 25 46  1  4  0  0  0
 26 47  1  4  0  0  0
 48 27  2  0  0  0  0
 49 27  1  0  0  0  0
 17 50  1  6  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  1  0  0  0
 21 54  1  1  0  0  0
M  END

HMDB0059792
     RDKit          3D
Opiorphin
 97 97  0  0  0  0  0  0  0  0999 V2000
   -8.5291   -0.6062    1.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292   -1.1998    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -2.5519    1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -0.4474    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.1325    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -1.2979    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6334   -2.0220    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.0776   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629    0.7766   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.3689   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.0268   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3721    0.1849   -3.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.4016   -4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -0.2979   -4.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.6988   -4.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -0.0945   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.1792   -3.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.8600   -2.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.8449   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.2209   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    0.2664   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8647    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3838    1.9853    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8020    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.3425    3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    1.1953    4.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    1.4925    4.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    1.9490    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    2.0922    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.1645    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.2899    1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.1177    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.3194    1.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1910   -0.4257    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2510    4.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.5650    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.5831   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0939   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.8197    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3681   -1.4569   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5355   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    0.2569   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -0.6595   -1.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   -0.0706   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -0.6469   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    1.1611   -2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -0.3757    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -1.1382    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647    0.9020    1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    0.4101    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347   -3.0176    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    0.6264    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463   -0.3875    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -2.1590    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.5986    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7428   -2.8810    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7429   -1.8135   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.4877   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.7071   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1629   -2.2475   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5538    1.6977   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6231    1.6092    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
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 12 13  1  0
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 15 16  1  0
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 11 19  1  0
 19 20  1  0
 19 21  2  3
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 22 23  1  0
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 22 30  1  0
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 36 37  1  0
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 14 66  1  0
 15 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 20 71  1  0
 22 72  1  6
 23 73  1  0
 23 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 33 81  1  1
 34 82  1  0
 34 83  1  0
 35 84  1  0
 37 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 49 97  1  0
M  END


  Mrv0541 03041314272D          

 54 54  0  0  0  0            999 V2000
   -2.1942    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    7.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5569    4.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7762    4.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666    3.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    8.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    7.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    9.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075    5.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    6.9768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    3.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    6.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    6.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    4.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    4.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    3.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    2.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 17 30  1  6  0  0  0
 31 22  2  0  0  0  0
 32 28  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
 35 29  1  0  0  0  0
 36 12  1  0  0  0  0
 36 28  1  0  0  0  0
 37 13  1  0  0  0  0
 37 29  1  0  0  0  0
 18 38  1  1  0  0  0
 38 23  2  0  0  0  0
 19 39  1  1  0  0  0
 39 26  2  0  0  0  0
 20 40  1  1  0  0  0
 40 24  2  0  0  0  0
 21 41  1  1  0  0  0
 41 25  2  0  0  0  0
 42 15  1  0  0  0  0
 43 22  1  0  0  0  0
 23 44  1  4  0  0  0
 24 45  1  4  0  0  0
 25 46  1  4  0  0  0
 26 47  1  4  0  0  0
 48 27  2  0  0  0  0
 49 27  1  0  0  0  0
 17 50  1  6  0  0  0
 18 51  1  1  0  0  0
 19 52  1  1  0  0  0
 20 53  1  1  0  0  0
 21 54  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059792

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N12O8/c30-17(10-11-22(31)43)23(44)38-18(8-4-12-36-28(32)33)24(45)40-20(14-16-6-2-1-3-7-16)25(46)41-21(15-42)26(47)39-19(27(48)49)9-5-13-37-29(34)35/h1-3,6-7,17-21,42H,4-5,8-15,30H2,(H2,31,43)(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)(H4,32,33,36)(H4,34,35,37)/t17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
TWWFCOBVAKAKIT-SXYSDOLCSA-N

> <FORMULA>
C29H48N12O8

> <MOLECULAR_WEIGHT>
692.767

> <EXACT_MASS>
692.371806572

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
71.51936487155405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-6.93502910393102

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
4.642683916726805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3062517091926256

> <JCHEM_PKA_STRONGEST_BASIC>
12.302873167995852

> <JCHEM_POLAR_SURFACE_AREA>
381.79000000000013

> <JCHEM_REFRACTIVITY>
208.33720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059792
     RDKit          3D
Opiorphin
 97 97  0  0  0  0  0  0  0  0999 V2000
   -8.5291   -0.6062    1.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292   -1.1998    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -2.5519    1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -0.4474    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.1325    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -1.2979    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6334   -2.0220    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.0776   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629    0.7766   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.3689   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.0268   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3721    0.1849   -3.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.4016   -4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -0.2979   -4.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.6988   -4.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -0.0945   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.1792   -3.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.8600   -2.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.8449   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.2209   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    0.2664   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8647    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3838    1.9853    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8020    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.3425    3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    1.1953    4.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    1.4925    4.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    1.9490    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    2.0922    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.1645    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.2899    1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.1177    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.3194    1.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1910   -0.4257    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2510    4.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.5650    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.5831   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0939   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.8197    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3681   -1.4569   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5355   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    0.2569   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -0.6595   -1.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   -0.0706   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -0.6469   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    1.1611   -2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -0.3757    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -1.1382    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647    0.9020    1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    0.4101    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347   -3.0176    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1902   -2.1590    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.5986    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.9955    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -2.8810    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.3680    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    1.7759   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.0476   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.3575   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.0679   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.5670   -4.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.1390   -5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -0.7374   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.8281   -5.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.6388   -4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.7949   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -1.8135   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.4877   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.7071   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    1.3275    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    2.8660    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.3076    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.1096    4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.8398    5.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.3766    5.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.1756    3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.4450    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.1930    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.3985    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -1.4972    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.0155    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -1.0177    4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.1519   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -1.7199    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.0466   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -2.2475   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -1.1826   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    0.0959   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    0.8854   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323    0.9634   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -1.7070   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136   -1.5545   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6977   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    1.5728   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231    1.6092    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 44 46  1  0
 39 47  1  0
 47 48  2  0
 47 49  1  0
 29 24  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  9 59  1  0
 11 60  1  1
 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
 17 68  1  0
 18 69  1  0
 18 70  1  0
 20 71  1  0
 22 72  1  6
 23 73  1  0
 23 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 33 81  1  1
 34 82  1  0
 34 83  1  0
 35 84  1  0
 37 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 49 97  1  0
M  END

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0      -4.096   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.592   6.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.088   8.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.567  13.606   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.027   8.658   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.080   5.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.575   8.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.063  12.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.018   7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.490  13.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.498  14.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.080  13.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.539   8.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.441   6.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.482   4.292   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.071   6.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.978  13.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.449  11.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.506   7.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.449   7.785   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.978   5.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010  14.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.969  12.732   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.953  10.404   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.961   7.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.986   6.912   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.096  15.643   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.059   9.240   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.473  15.352   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.018  15.643   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -5.104  14.479   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -4.600  17.098   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      16.067  10.404   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      15.563   7.785   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -2.584  15.352   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      13.547   9.531   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.457  13.023   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       7.498   6.621   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.945   9.240   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       3.465   6.039   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       4.473   3.128   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.514  13.023   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.473  11.277   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.465  10.113   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.969   8.658   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.482   8.367   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.490   9.531   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.010  10.404   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0       5.482  12.441   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.441  10.695   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.514   8.949   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.953   6.330   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.490   5.457   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    8   12                                                       
CONECT    5    9   13                                                       
CONECT    6    2   16                                                       
CONECT    7    3   16                                                       
CONECT    8    4   18                                                       
CONECT    9    5   19                                                       
CONECT   10   11   17                                                       
CONECT   11   10   22                                                       
CONECT   12    4   36                                                       
CONECT   13    5   37                                                       
CONECT   14   16   20                                                       
CONECT   15   21   42                                                       
CONECT   16    6    7   14                                                  
CONECT   17   10   23   30   50                                             
CONECT   18    8   24   38   51                                             
CONECT   19    9   27   39   52                                             
CONECT   20   14   25   40   53                                             
CONECT   21   15   26   41   54                                             
CONECT   22   11   31   43                                                  
CONECT   23   17   38   44                                                  
CONECT   24   18   40   45                                                  
CONECT   25   20   41   46                                                  
CONECT   26   21   39   47                                                  
CONECT   27   19   48   49                                                  
CONECT   28   32   33   36                                                  
CONECT   29   34   35   37                                                  
CONECT   30   17                                                            
CONECT   31   22                                                            
CONECT   32   28                                                            
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   12   28                                                       
CONECT   37   13   29                                                       
CONECT   38   18   23                                                       
CONECT   39   19   26                                                       
CONECT   40   20   24                                                       
CONECT   41   21   25                                                       
CONECT   42   15                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

COMPND    HMDB0059792
HETATM    1  N1  UNL     1      -8.529  -0.606   1.060  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.629  -1.200   1.739  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.727  -2.552   1.974  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.481  -0.447   2.278  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.220  -1.133   1.898  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.928  -1.298   0.451  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.633  -2.022   0.411  1.00  0.00           N  
HETATM    8  C5  UNL     1      -4.911  -0.078  -0.360  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.063   0.777  -0.264  1.00  0.00           O  
HETATM   10  N3  UNL     1      -4.042   0.369  -1.148  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.796   0.027  -1.627  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.372   0.185  -3.017  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.852  -0.402  -4.218  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.108  -0.298  -4.920  1.00  0.00           C  
HETATM   15  N4  UNL     1      -5.345  -0.699  -4.414  1.00  0.00           N  
HETATM   16  C10 UNL     1      -6.180  -0.095  -3.455  1.00  0.00           C  
HETATM   17  N5  UNL     1      -6.137   1.179  -3.336  1.00  0.00           N  
HETATM   18  N6  UNL     1      -7.077  -0.860  -2.653  1.00  0.00           N  
HETATM   19  C11 UNL     1      -1.788   0.845  -0.764  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.848   2.221  -0.867  1.00  0.00           O  
HETATM   21  N7  UNL     1      -0.971   0.266  -0.018  1.00  0.00           N  
HETATM   22  C12 UNL     1       0.000   0.865   0.820  1.00  0.00           C  
HETATM   23  C13 UNL     1      -0.384   1.985   1.694  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.395   1.802   2.710  1.00  0.00           C  
HETATM   25  C15 UNL     1      -1.043   1.342   3.979  1.00  0.00           C  
HETATM   26  C16 UNL     1      -2.008   1.195   4.969  1.00  0.00           C  
HETATM   27  C17 UNL     1      -3.319   1.493   4.736  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.685   1.949   3.484  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.715   2.092   2.502  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.843  -0.165   1.518  1.00  0.00           C  
HETATM   31  O4  UNL     1       0.097  -1.290   1.948  1.00  0.00           O  
HETATM   32  N8  UNL     1       2.007  -0.118   1.729  1.00  0.00           N  
HETATM   33  C21 UNL     1       3.300   0.319   1.768  1.00  0.00           C  
HETATM   34  C22 UNL     1       4.191  -0.426   2.756  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.673  -0.251   4.070  1.00  0.00           O  
HETATM   36  C23 UNL     1       4.015   0.565   0.500  1.00  0.00           C  
HETATM   37  O6  UNL     1       3.380   1.583  -0.307  1.00  0.00           O  
HETATM   38  N9  UNL     1       5.024   0.094  -0.009  1.00  0.00           N  
HETATM   39  C24 UNL     1       6.059  -0.820   0.141  1.00  0.00           C  
HETATM   40  C25 UNL     1       6.368  -1.457  -1.208  1.00  0.00           C  
HETATM   41  C26 UNL     1       6.745  -0.536  -2.291  1.00  0.00           C  
HETATM   42  C27 UNL     1       7.974   0.257  -2.033  1.00  0.00           C  
HETATM   43  N10 UNL     1       9.108  -0.660  -1.861  1.00  0.00           N  
HETATM   44  C28 UNL     1      10.362  -0.071  -1.576  1.00  0.00           C  
HETATM   45  N11 UNL     1      11.189  -0.647  -0.777  1.00  0.00           N  
HETATM   46  N12 UNL     1      10.701   1.161  -2.175  1.00  0.00           N  
HETATM   47  C29 UNL     1       7.252  -0.376   0.876  1.00  0.00           C  
HETATM   48  O7  UNL     1       8.233  -1.138   1.057  1.00  0.00           O  
HETATM   49  O8  UNL     1       7.365   0.902   1.409  1.00  0.00           O  
HETATM   50  H1  UNL     1      -8.510   0.410   0.852  1.00  0.00           H  
HETATM   51  H2  UNL     1      -7.335  -3.018   2.774  1.00  0.00           H  
HETATM   52  H3  UNL     1      -6.484   0.626   1.971  1.00  0.00           H  
HETATM   53  H4  UNL     1      -6.546  -0.387   3.413  1.00  0.00           H  
HETATM   54  H5  UNL     1      -5.190  -2.159   2.350  1.00  0.00           H  
HETATM   55  H6  UNL     1      -4.380  -0.599   2.434  1.00  0.00           H  
HETATM   56  H7  UNL     1      -5.664  -1.996   0.026  1.00  0.00           H  
HETATM   57  H8  UNL     1      -3.743  -2.881   1.028  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.991  -1.368   0.935  1.00  0.00           H  
HETATM   59  H10 UNL     1      -5.928   1.776  -0.209  1.00  0.00           H  
HETATM   60  H11 UNL     1      -2.517  -1.048  -1.342  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.405   1.357  -3.180  1.00  0.00           H  
HETATM   62  H13 UNL     1      -1.199   0.068  -3.037  1.00  0.00           H  
HETATM   63  H14 UNL     1      -2.564  -1.567  -4.219  1.00  0.00           H  
HETATM   64  H15 UNL     1      -2.049  -0.139  -5.078  1.00  0.00           H  
HETATM   65  H16 UNL     1      -3.999  -0.737  -5.996  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.229   0.828  -5.223  1.00  0.00           H  
HETATM   67  H18 UNL     1      -5.752  -1.639  -4.815  1.00  0.00           H  
HETATM   68  H19 UNL     1      -5.527   1.795  -3.899  1.00  0.00           H  
HETATM   69  H20 UNL     1      -6.743  -1.813  -2.341  1.00  0.00           H  
HETATM   70  H21 UNL     1      -8.013  -0.488  -2.392  1.00  0.00           H  
HETATM   71  H22 UNL     1      -2.273   2.707  -1.642  1.00  0.00           H  
HETATM   72  H23 UNL     1       0.750   1.327   0.079  1.00  0.00           H  
HETATM   73  H24 UNL     1      -0.592   2.866   1.031  1.00  0.00           H  
HETATM   74  H25 UNL     1       0.571   2.308   2.225  1.00  0.00           H  
HETATM   75  H26 UNL     1      -0.023   1.110   4.175  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.740   0.840   5.963  1.00  0.00           H  
HETATM   77  H28 UNL     1      -4.080   1.377   5.519  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.731   2.176   3.334  1.00  0.00           H  
HETATM   79  H30 UNL     1      -3.036   2.445   1.559  1.00  0.00           H  
HETATM   80  H31 UNL     1       0.213  -2.193   1.505  1.00  0.00           H  
HETATM   81  H32 UNL     1       3.258   1.398   2.228  1.00  0.00           H  
HETATM   82  H33 UNL     1       4.260  -1.497   2.571  1.00  0.00           H  
HETATM   83  H34 UNL     1       5.188   0.015   2.795  1.00  0.00           H  
HETATM   84  H35 UNL     1       3.051  -1.018   4.247  1.00  0.00           H  
HETATM   85  H36 UNL     1       2.848   1.152  -1.074  1.00  0.00           H  
HETATM   86  H37 UNL     1       5.620  -1.720   0.722  1.00  0.00           H  
HETATM   87  H38 UNL     1       5.468  -2.047  -1.547  1.00  0.00           H  
HETATM   88  H39 UNL     1       7.163  -2.248  -1.105  1.00  0.00           H  
HETATM   89  H40 UNL     1       6.981  -1.183  -3.196  1.00  0.00           H  
HETATM   90  H41 UNL     1       5.895   0.096  -2.661  1.00  0.00           H  
HETATM   91  H42 UNL     1       8.194   0.885  -2.937  1.00  0.00           H  
HETATM   92  H43 UNL     1       7.932   0.963  -1.202  1.00  0.00           H  
HETATM   93  H44 UNL     1       8.953  -1.707  -1.957  1.00  0.00           H  
HETATM   94  H45 UNL     1      10.914  -1.554  -0.346  1.00  0.00           H  
HETATM   95  H46 UNL     1      11.554   1.698  -1.892  1.00  0.00           H  
HETATM   96  H47 UNL     1      10.107   1.573  -2.922  1.00  0.00           H  
HETATM   97  H48 UNL     1       6.623   1.609   1.297  1.00  0.00           H  
CONECT    1    2    2   50
CONECT    2    3    4
CONECT    3   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    8   56
CONECT    7   57   58
CONECT    8    9   10   10
CONECT    9   59
CONECT   10   11
CONECT   11   12   19   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67
CONECT   16   17   17   18
CONECT   17   68
CONECT   18   69   70
CONECT   19   20   21   21
CONECT   20   71
CONECT   21   22
CONECT   22   23   30   72
CONECT   23   24   73   74
CONECT   24   25   25   29
CONECT   25   26   75
CONECT   26   27   27   76
CONECT   27   28   77
CONECT   28   29   29   78
CONECT   29   79
CONECT   30   31   32   32
CONECT   31   80
CONECT   32   33
CONECT   33   34   36   81
CONECT   34   35   82   83
CONECT   35   84
CONECT   36   37   38   38
CONECT   37   85
CONECT   38   39
CONECT   39   40   47   86
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44   93
CONECT   44   45   45   46
CONECT   45   94
CONECT   46   95   96
CONECT   47   48   48   49
CONECT   49   97
END

HMDB0059792
     RDKit          3D
Opiorphin
 97 97  0  0  0  0  0  0  0  0999 V2000
   -8.5291   -0.6062    1.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292   -1.1998    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -2.5519    1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -0.4474    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -1.1325    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -1.2979    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6334   -2.0220    0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107   -0.0776   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629    0.7766   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.3689   -1.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    0.0268   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3721    0.1849   -3.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.4016   -4.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -0.2979   -4.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.6988   -4.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -0.0945   -3.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370    1.1792   -3.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.8600   -2.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.8449   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    2.2209   -0.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    0.2664   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8647    0.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3838    1.9853    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.8020    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.3425    3.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    1.1953    4.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    1.4925    4.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853    1.9490    3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    2.0922    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.1645    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.2899    1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.1177    1.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    0.3194    1.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1910   -0.4257    2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2510    4.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    0.5650    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.5831   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0939   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -0.8197    0.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3681   -1.4569   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5355   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    0.2569   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -0.6595   -1.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   -0.0706   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1894   -0.6469   -0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    1.1611   -2.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -0.3757    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -1.1382    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3647    0.9020    1.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5096    0.4101    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347   -3.0176    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    0.6264    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463   -0.3875    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -2.1590    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.5986    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644   -1.9955    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -2.8810    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.3680    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276    1.7759   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -1.0476   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.3575   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987    0.0679   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.5670   -4.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -0.1390   -5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -0.7374   -5.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.8281   -5.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.6388   -4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    1.7949   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429   -1.8135   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -0.4877   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.7071   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    1.3275    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    2.8660    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    2.3076    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.1096    4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    0.8398    5.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.3766    5.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.1756    3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.4450    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.1930    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.3985    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -1.4972    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.0155    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -1.0177    4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.1519   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6203   -1.7199    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.0466   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -2.2475   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9811   -1.1826   -3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    0.0959   -2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    0.8854   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9323    0.9634   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531   -1.7070   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136   -1.5545   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6977   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072    1.5728   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231    1.6092    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 16 18  1  0
 11 19  1  0
 19 20  1  0
 19 21  2  3
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  1  0
 30 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 44 46  1  0
 39 47  1  0
 47 48  2  0
 47 49  1  0
 29 24  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  9 59  1  0
 11 60  1  1
 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
 17 68  1  0
 18 69  1  0
 18 70  1  0
 20 71  1  0
 22 72  1  6
 23 73  1  0
 23 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 33 81  1  1
 34 82  1  0
 34 83  1  0
 35 84  1  0
 37 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 49 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
GLN-Arg-phe-ser-arg	HMDB
QRFSR Peptide	HMDB
Glutaminyl-arginyl-phenylalanyl-seryl-arginine	HMDB

Chemical Formula

C₂₉H₄₈N₁₂O₈

Average Molecular Weight

692.767

Monoisotopic Molecular Weight

692.371806572

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-5-carbamimidamidopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C29H48N12O8/c30-17(10-11-22(31)43)23(44)38-18(8-4-12-36-28(32)33)24(45)40-20(14-16-6-2-1-3-7-16)25(46)41-21(15-42)26(47)39-19(27(48)49)9-5-13-37-29(34)35/h1-3,6-7,17-21,42H,4-5,8-15,30H2,(H2,31,43)(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)(H4,32,33,36)(H4,34,35,37)/t17-,18-,19-,20-,21-/m0/s1

InChI Key

TWWFCOBVAKAKIT-SXYSDOLCSA-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
Phenylalanine or derivatives
Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	0.12 g/L	ALOGPS
logP	-2	ALOGPS
logP	-6.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	12.3	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	381.79 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	208.34 m³·mol⁻¹	ChemAxon
Polarizability	71.52 Å³	ChemAxon
Number of Rings	1	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]+	230.935	30932474
DeepCCS	[M-H]-	228.54	30932474
DeepCCS	[M-2H]-	262.365	30932474
DeepCCS	[M+Na]+	237.091	30932474
AllCCS	[M+H]+	253.6	32859911
AllCCS	[M+H-H2O]+	253.3	32859911
AllCCS	[M+NH4]+	253.8	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	249.3	32859911
AllCCS	[M+Na-2H]-	253.1	32859911
AllCCS	[M+HCOO]-	257.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Opiorphin	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O	4876.5	Standard polar	33892256
Opiorphin	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O	5275.7	Standard non polar	33892256
Opiorphin	[H][C@](N)(CCC(O)=N)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=O	6922.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9240535000-837e548c02bd3266bd2b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_1_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Opiorphin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 10V, Positive-QTOF	splash10-0729-1520219000-ae63d44cc1d9e984abb4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 20V, Positive-QTOF	splash10-0nt9-4950212000-2fae7176985aec3dbfad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 40V, Positive-QTOF	splash10-114i-6920000000-3de2c9545a91010bb1a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 10V, Negative-QTOF	splash10-05u7-0000009000-8803c4f7c24df02272f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 20V, Negative-QTOF	splash10-0a59-3100009000-1970d4b1ed57fb79997b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 40V, Negative-QTOF	splash10-052f-9310101000-661b0929abbcf656ed4c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 10V, Negative-QTOF	splash10-0006-0000009000-c01f25ad5b9e25ebf081	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 20V, Negative-QTOF	splash10-00dl-2200069000-576b7aaa12ddce82feaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 40V, Negative-QTOF	splash10-009f-8289300000-a03b7ee7facef173ee32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 10V, Positive-QTOF	splash10-0006-0000009000-b52aa8be01313f3baf9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 20V, Positive-QTOF	splash10-004i-1200009000-aacfc34201b4b1e2c0cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Opiorphin 40V, Positive-QTOF	splash10-0zfr-9800010000-36db38438cc4310e6661	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Opiorphin

METLIN ID

Not Available

PubChem Compound

25195667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Opiorphin (HMDB0059792)

MOL for HMDB0059792 (Opiorphin)

3D MOL for HMDB0059792 (Opiorphin)

3D SDF for HMDB0059792 (Opiorphin)

3D-SDF for HMDB0059792 (Opiorphin)

PDB for HMDB0059792 (Opiorphin)

3D PDB for HMDB0059792 (Opiorphin)

SMILES for HMDB0059792 (Opiorphin)

INCHI for HMDB0059792 (Opiorphin)

Structure for HMDB0059792 (Opiorphin)

3D Structure for HMDB0059792 (Opiorphin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra