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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:24:23 UTC

Update Date

2021-09-14 15:37:29 UTC

HMDB ID

HMDB0059791

Secondary Accession Numbers

HMDB59791

Metabolite Identification

Common Name

Adrenorphin

Description

Adrenorphin is an endogenous, C-terminally amidated, opioid octapeptide (Tyr-Gly-Gly-Phe-Met-Arg-Arg-Val-NH2) that is produced from the proteolyic cleavage of proenkephalin A. It is widely distributed throughout the mammalian brain. It was originally detected in human phaeochromocytoma tumours derived from the adrenal medulla, and was subsequently found in the normal human adrenal medulla as well. Adrenorphin exhibits potent opioid activity, acting as a μ- and κ-opioid receptor agonist while having no effects on δ-opioid receptors. It possesses analgesic and respiratory depressive properties.

Structure

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

  Mrv0541 03041314272D          

 75 76  0  0  0  0            999 V2000
  -10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0026    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  9  2  0  0  0  0
 26 10  1  0  0  0  0
 26 22  1  0  0  0  0
 27 13  2  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 36  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 32  1  0  0  0  0
 41 31  1  0  0  0  0
 42 33  1  0  0  0  0
 29 45  1  6  0  0  0
 46 37  2  0  0  0  0
 47 43  2  0  0  0  0
 48 43  1  0  0  0  0
 49 44  2  0  0  0  0
 50 44  1  0  0  0  0
 51 18  1  0  0  0  0
 51 43  1  0  0  0  0
 52 19  1  0  0  0  0
 52 44  1  0  0  0  0
 53 24  1  4  0  0  0
 53 34  2  0  0  0  0
 54 23  1  4  0  0  0
 54 38  2  0  0  0  0
 33 55  1  1  0  0  0
 55 35  2  0  0  0  0
 30 56  1  6  0  0  0
 56 40  2  0  0  0  0
 31 57  1  6  0  0  0
 57 39  2  0  0  0  0
 32 58  1  6  0  0  0
 58 42  2  0  0  0  0
 36 59  1  6  0  0  0
 59 41  2  0  0  0  0
 60 28  1  0  0  0  0
 61 34  1  0  0  0  0
 35 62  1  4  0  0  0
 63 37  1  0  0  0  0
 64 38  1  0  0  0  0
 39 65  1  4  0  0  0
 40 66  1  4  0  0  0
 41 67  1  4  0  0  0
 42 68  1  4  0  0  0
 69  3  1  0  0  0  0
 69 20  1  0  0  0  0
 29 70  1  6  0  0  0
 30 71  1  6  0  0  0
 31 72  1  6  0  0  0
 32 73  1  6  0  0  0
 33 74  1  1  0  0  0
 36 75  1  6  0  0  0
M  END

HMDB0059791
     RDKit          3D
Adrenorphin
138139  0  0  0  0  0  0  0  0999 V2000
   -1.8578    4.6139    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    3.7057    1.6436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.9509    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.6592    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.1498    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -0.1940    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.2614   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0314   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.6919   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5766   -2.0071   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -3.1060   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -3.3659   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -4.3934   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -5.1644    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -4.9261    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.9055    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.6949    1.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0737    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.2852    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.8563    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    0.3779    1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    0.6621    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    1.4433   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.2132    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    1.3395   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    1.2224   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    2.4303   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -0.0462   -0.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5011    0.0347   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -0.3896    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    0.6273    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695    1.6603    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301    2.6226    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    2.5557    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0528    3.5372    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1456    1.5304   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1784    0.5684   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.4099    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0884   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2877    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9129   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8487   -2.8715    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -3.9559    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -4.8608    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -5.5271    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -4.9290    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -5.3283   -0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8640   -3.9183    1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.9108   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -0.0788   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -0.8292   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416    0.1632   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5533    1.5098   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291    2.6154   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    3.9495   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    5.0501   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    5.2627   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233    5.9870   -1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    4.6549    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.0481   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.0474    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.2997   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658   -0.5340   -0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6628    0.0372   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749   -0.6851   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    1.3951   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2394   -0.1558    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7338   -0.5351    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1861    1.3047    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    5.6303    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.1255   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.7618   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    1.4608    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.4703    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.2003    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9789    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.2485    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.3314   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.0825   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -2.2431   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 03041314272D          

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M  END
> <DATABASE_ID>
HMDB0059791

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1

> <INCHI_KEY>
XJOQRTJDYAHKPY-YVWIMRNGSA-N

> <FORMULA>
C44H69N15O9S

> <MOLECULAR_WEIGHT>
984.179

> <EXACT_MASS>
983.512339571

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
106.72459163166022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]pentanimidic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-0.7575674275411411

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.212899106625746

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.758089814773158

> <JCHEM_PKA_STRONGEST_BASIC>
12.209457538255752

> <JCHEM_POLAR_SURFACE_AREA>
442.2600000000003

> <JCHEM_REFRACTIVITY>
293.15679999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adrenorphin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059791
     RDKit          3D
Adrenorphin
138139  0  0  0  0  0  0  0  0999 V2000
   -1.8578    4.6139    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    3.7057    1.6436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.9509    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.6592    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.1498    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -0.1940    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.2614   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0314   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.6919   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5766   -2.0071   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -3.1060   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -3.3659   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -4.3934   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -5.1644    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -4.9261    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.9055    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.6949    1.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0737    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.2852    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.8563    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    0.3779    1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    0.6621    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    1.4433   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.2132    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    1.3395   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    1.2224   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    2.4303   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -0.0462   -0.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5011    0.0347   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -0.3896    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    0.6273    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695    1.6603    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301    2.6226    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    2.5557    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0528    3.5372    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1456    1.5304   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1784    0.5684   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.4099    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0884   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2877    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9129   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8487   -2.8715    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -3.9559    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -4.8608    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -5.5271    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -4.9290    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -5.3283   -0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8640   -3.9183    1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.9108   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -0.0788   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -0.8292   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416    0.1632   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5533    1.5098   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291    2.6154   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    3.9495   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    5.0501   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    5.2627   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233    5.9870   -1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    4.6549    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.0481   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.0474    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.2997   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658   -0.5340   -0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6628    0.0372   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749   -0.6851   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    1.3951   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2394   -0.1558    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7338   -0.5351    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1861    1.3047    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    5.6303    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.1255   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.7618   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    1.4608    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.4703    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.2003    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9789    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.2485    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.3314   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.0825   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -2.2431   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -1.8848   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.7812   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -4.5949   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -5.9548    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -5.5673    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -3.7103    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -0.8099    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.1584    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    1.8348    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    1.1553   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263   -0.4120    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.4211   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911    3.1979   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1709   -0.8618   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743    0.9130   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0523   -0.8194   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6304   -0.5299    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695   -1.3633    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2498    1.7219    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967    3.4374    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8364    3.5043   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9724    1.4662   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1967   -0.2612   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.0870   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -2.4903   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -2.2619    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -3.2673   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -3.4717    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -4.5511    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -5.5856    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -4.1918    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -6.5861    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -4.9049   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3742   -3.2228    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -3.8094    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -0.1562   -2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4405    2.4717   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    4.0061    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1997    1.7573    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54120  1  0
 54121  1  0
 55122  1  0
 55123  1  0
 56124  1  0
 58125  1  0
 59126  1  0
 59127  1  0
 61128  1  0
 63129  1  1
 65130  1  0
 66131  1  0
 67132  1  0
 68133  1  0
 68134  1  0
 68135  1  0
 69136  1  0
 69137  1  0
 69138  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     -18.672  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.005  19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.339  21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.005  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338  23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.671  19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338  14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.671  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004  23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.671  23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338  19.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.671  20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -22.673  23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -18.672   0.000   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -14.671  25.410   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -24.006  23.100   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -22.673  25.410   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -6.668  19.250   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -8.002  16.940   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -21.339  23.100   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -9.336  19.250   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -17.338   6.930   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -18.672   3.080   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -14.671  10.010   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -18.672  16.940   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -16.004  18.480   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -16.004  13.860   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -16.004  21.560   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0     -21.339  -6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -17.338  10.010   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.337  23.100   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -21.339   3.080   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -17.338  20.790   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.004  16.940   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.337  21.560   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
HETATM   69  S   UNK     0     -21.339  13.860   0.000  0.00  0.00           S+0
HETATM   70  H   UNK     0     -21.339   1.540   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -18.672  20.020   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -13.337  20.020   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -18.672  15.400   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0     -14.671  13.090   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -16.004  24.640   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   69                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7   11   18                                                       
CONECT    8   12   19                                                       
CONECT    9    5   26                                                       
CONECT   10    6   26                                                       
CONECT   11    7   30                                                       
CONECT   12    8   31                                                       
CONECT   13   15   27                                                       
CONECT   14   16   27                                                       
CONECT   15   13   28                                                       
CONECT   16   14   28                                                       
CONECT   17   20   32                                                       
CONECT   18    7   51                                                       
CONECT   19    8   52                                                       
CONECT   20   17   69                                                       
CONECT   21   27   29                                                       
CONECT   22   26   33                                                       
CONECT   23   34   54                                                       
CONECT   24   35   53                                                       
CONECT   25    1    2   36                                                  
CONECT   26    9   10   22                                                  
CONECT   27   13   14   21                                                  
CONECT   28   15   16   60                                                  
CONECT   29   21   38   45   70                                             
CONECT   30   11   39   56   71                                             
CONECT   31   12   41   57   72                                             
CONECT   32   17   40   58   73                                             
CONECT   33   22   42   55   74                                             
CONECT   34   23   53   61                                                  
CONECT   35   24   55   62                                                  
CONECT   36   25   37   59   75                                             
CONECT   37   36   46   63                                                  
CONECT   38   29   54   64                                                  
CONECT   39   30   57   65                                                  
CONECT   40   32   56   66                                                  
CONECT   41   31   59   67                                                  
CONECT   42   33   58   68                                                  
CONECT   43   47   48   51                                                  
CONECT   44   49   50   52                                                  
CONECT   45   29                                                            
CONECT   46   37                                                            
CONECT   47   43                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   44                                                            
CONECT   51   18   43                                                       
CONECT   52   19   44                                                       
CONECT   53   24   34                                                       
CONECT   54   23   38                                                       
CONECT   55   33   35                                                       
CONECT   56   30   40                                                       
CONECT   57   31   39                                                       
CONECT   58   32   42                                                       
CONECT   59   36   41                                                       
CONECT   60   28                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69    3   20                                                       
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   36                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

COMPND    HMDB0059791
HETATM    1  C1  UNL     1      -1.858   4.614   0.097  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.083   3.706   1.644  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.777   1.951   1.462  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.325   1.659   1.146  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.150   0.150   1.013  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.171  -0.194   0.724  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.871  -0.261  -0.320  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.428   0.031  -1.616  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.300  -0.692  -0.156  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.577  -2.007  -0.857  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.752  -3.106  -0.344  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.531  -3.366  -0.925  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.697  -4.393  -0.486  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.136  -5.164   0.573  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.343  -4.926   1.165  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.145  -3.905   0.710  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.707  -0.695   1.201  1.00  0.00           N  
HETATM   18  C14 UNL     1       4.632  -0.074   1.792  1.00  0.00           C  
HETATM   19  O2  UNL     1       4.793  -0.285   3.158  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.548   0.856   1.134  1.00  0.00           C  
HETATM   21  N3  UNL     1       6.922   0.378   1.100  1.00  0.00           N  
HETATM   22  C16 UNL     1       7.713   0.662   0.118  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.211   1.443  -0.910  1.00  0.00           O  
HETATM   24  C17 UNL     1       9.117   0.213   0.010  1.00  0.00           C  
HETATM   25  N4  UNL     1      10.022   1.340  -0.060  1.00  0.00           N  
HETATM   26  C18 UNL     1      11.257   1.222  -0.327  1.00  0.00           C  
HETATM   27  O4  UNL     1      11.991   2.430  -0.355  1.00  0.00           O  
HETATM   28  C19 UNL     1      11.935  -0.046  -0.598  1.00  0.00           C  
HETATM   29  N5  UNL     1      12.501   0.035  -1.960  1.00  0.00           N  
HETATM   30  C20 UNL     1      13.045  -0.390   0.355  1.00  0.00           C  
HETATM   31  C21 UNL     1      14.127   0.627   0.353  1.00  0.00           C  
HETATM   32  C22 UNL     1      14.070   1.660   1.262  1.00  0.00           C  
HETATM   33  C23 UNL     1      15.030   2.623   1.307  1.00  0.00           C  
HETATM   34  C24 UNL     1      16.083   2.556   0.420  1.00  0.00           C  
HETATM   35  O5  UNL     1      17.053   3.537   0.475  1.00  0.00           O  
HETATM   36  C25 UNL     1      16.146   1.530  -0.486  1.00  0.00           C  
HETATM   37  C26 UNL     1      15.178   0.568  -0.526  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.139  -0.410   0.049  1.00  0.00           C  
HETATM   39  O6  UNL     1      -1.071   0.088  -1.241  1.00  0.00           O  
HETATM   40  N6  UNL     1      -1.997  -1.288   0.380  1.00  0.00           N  
HETATM   41  C28 UNL     1      -2.998  -1.913  -0.421  1.00  0.00           C  
HETATM   42  C29 UNL     1      -3.849  -2.872   0.409  1.00  0.00           C  
HETATM   43  C30 UNL     1      -3.042  -3.956   1.025  1.00  0.00           C  
HETATM   44  C31 UNL     1      -3.922  -4.861   1.840  1.00  0.00           C  
HETATM   45  N7  UNL     1      -4.961  -5.527   1.138  1.00  0.00           N  
HETATM   46  C32 UNL     1      -6.108  -4.929   0.572  1.00  0.00           C  
HETATM   47  N8  UNL     1      -6.474  -5.328  -0.595  1.00  0.00           N  
HETATM   48  N9  UNL     1      -6.864  -3.918   1.224  1.00  0.00           N  
HETATM   49  C33 UNL     1      -3.900  -0.911  -1.004  1.00  0.00           C  
HETATM   50  O7  UNL     1      -3.483  -0.079  -2.011  1.00  0.00           O  
HETATM   51  N10 UNL     1      -5.119  -0.829  -0.537  1.00  0.00           N  
HETATM   52  C34 UNL     1      -6.042   0.163  -1.102  1.00  0.00           C  
HETATM   53  C35 UNL     1      -5.553   1.510  -0.631  1.00  0.00           C  
HETATM   54  C36 UNL     1      -6.429   2.615  -1.171  1.00  0.00           C  
HETATM   55  C37 UNL     1      -5.904   3.949  -0.681  1.00  0.00           C  
HETATM   56  N11 UNL     1      -6.708   5.050  -1.175  1.00  0.00           N  
HETATM   57  C38 UNL     1      -8.047   5.263  -0.755  1.00  0.00           C  
HETATM   58  N12 UNL     1      -8.823   5.987  -1.471  1.00  0.00           N  
HETATM   59  N13 UNL     1      -8.477   4.655   0.459  1.00  0.00           N  
HETATM   60  C39 UNL     1      -7.411  -0.048  -0.532  1.00  0.00           C  
HETATM   61  O8  UNL     1      -7.532   0.047   0.841  1.00  0.00           O  
HETATM   62  N14 UNL     1      -8.408  -0.300  -1.250  1.00  0.00           N  
HETATM   63  C40 UNL     1      -9.766  -0.534  -0.953  1.00  0.00           C  
HETATM   64  C41 UNL     1     -10.663   0.037  -2.011  1.00  0.00           C  
HETATM   65  N15 UNL     1     -11.475  -0.685  -2.703  1.00  0.00           N  
HETATM   66  O9  UNL     1     -10.597   1.395  -2.235  1.00  0.00           O  
HETATM   67  C42 UNL     1     -10.239  -0.156   0.418  1.00  0.00           C  
HETATM   68  C43 UNL     1     -11.734  -0.535   0.456  1.00  0.00           C  
HETATM   69  C44 UNL     1     -10.186   1.305   0.723  1.00  0.00           C  
HETATM   70  H1  UNL     1      -2.289   5.630   0.180  1.00  0.00           H  
HETATM   71  H2  UNL     1      -2.383   4.125  -0.751  1.00  0.00           H  
HETATM   72  H3  UNL     1      -0.771   4.762  -0.127  1.00  0.00           H  
HETATM   73  H4  UNL     1      -2.473   1.461   0.737  1.00  0.00           H  
HETATM   74  H5  UNL     1      -2.005   1.470   2.443  1.00  0.00           H  
HETATM   75  H6  UNL     1       0.052   2.200   0.274  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.262   1.979   2.019  1.00  0.00           H  
HETATM   77  H8  UNL     1      -0.395  -0.249   2.052  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.080   0.331  -2.325  1.00  0.00           H  
HETATM   79  H10 UNL     1       3.879   0.082  -0.715  1.00  0.00           H  
HETATM   80  H11 UNL     1       4.644  -2.243  -0.710  1.00  0.00           H  
HETATM   81  H12 UNL     1       3.377  -1.885  -1.937  1.00  0.00           H  
HETATM   82  H13 UNL     1       1.147  -2.781  -1.763  1.00  0.00           H  
HETATM   83  H14 UNL     1      -0.257  -4.595  -0.940  1.00  0.00           H  
HETATM   84  H15 UNL     1       0.472  -5.955   0.895  1.00  0.00           H  
HETATM   85  H16 UNL     1       2.652  -5.567   2.007  1.00  0.00           H  
HETATM   86  H17 UNL     1       4.104  -3.710   1.176  1.00  0.00           H  
HETATM   87  H18 UNL     1       5.605  -0.810   3.516  1.00  0.00           H  
HETATM   88  H19 UNL     1       5.296   1.158   0.113  1.00  0.00           H  
HETATM   89  H20 UNL     1       5.617   1.835   1.707  1.00  0.00           H  
HETATM   90  H21 UNL     1       6.492   1.155  -1.533  1.00  0.00           H  
HETATM   91  H22 UNL     1       9.426  -0.412   0.857  1.00  0.00           H  
HETATM   92  H23 UNL     1       9.251  -0.421  -0.904  1.00  0.00           H  
HETATM   93  H24 UNL     1      11.591   3.198  -0.843  1.00  0.00           H  
HETATM   94  H25 UNL     1      11.171  -0.862  -0.591  1.00  0.00           H  
HETATM   95  H26 UNL     1      13.074   0.913  -1.952  1.00  0.00           H  
HETATM   96  H27 UNL     1      13.052  -0.819  -2.161  1.00  0.00           H  
HETATM   97  H28 UNL     1      12.630  -0.530   1.363  1.00  0.00           H  
HETATM   98  H29 UNL     1      13.470  -1.363   0.004  1.00  0.00           H  
HETATM   99  H30 UNL     1      13.250   1.722   1.966  1.00  0.00           H  
HETATM  100  H31 UNL     1      14.997   3.437   2.015  1.00  0.00           H  
HETATM  101  H32 UNL     1      17.836   3.504  -0.170  1.00  0.00           H  
HETATM  102  H33 UNL     1      16.972   1.466  -1.193  1.00  0.00           H  
HETATM  103  H34 UNL     1      15.197  -0.261  -1.234  1.00  0.00           H  
HETATM  104  H35 UNL     1      -1.085   1.087  -1.432  1.00  0.00           H  
HETATM  105  H36 UNL     1      -2.477  -2.490  -1.235  1.00  0.00           H  
HETATM  106  H37 UNL     1      -4.309  -2.262   1.213  1.00  0.00           H  
HETATM  107  H38 UNL     1      -4.611  -3.267  -0.300  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.332  -3.472   1.741  1.00  0.00           H  
HETATM  109  H40 UNL     1      -2.488  -4.551   0.256  1.00  0.00           H  
HETATM  110  H41 UNL     1      -3.333  -5.586   2.447  1.00  0.00           H  
HETATM  111  H42 UNL     1      -4.434  -4.192   2.599  1.00  0.00           H  
HETATM  112  H43 UNL     1      -4.886  -6.586   1.018  1.00  0.00           H  
HETATM  113  H44 UNL     1      -7.313  -4.905  -1.035  1.00  0.00           H  
HETATM  114  H45 UNL     1      -7.374  -3.223   0.624  1.00  0.00           H  
HETATM  115  H46 UNL     1      -6.956  -3.809   2.246  1.00  0.00           H  
HETATM  116  H47 UNL     1      -3.804  -0.156  -2.981  1.00  0.00           H  
HETATM  117  H48 UNL     1      -6.040   0.143  -2.195  1.00  0.00           H  
HETATM  118  H49 UNL     1      -4.479   1.682  -0.856  1.00  0.00           H  
HETATM  119  H50 UNL     1      -5.716   1.526   0.488  1.00  0.00           H  
HETATM  120  H51 UNL     1      -6.537   2.581  -2.261  1.00  0.00           H  
HETATM  121  H52 UNL     1      -7.440   2.472  -0.745  1.00  0.00           H  
HETATM  122  H53 UNL     1      -5.932   4.006   0.426  1.00  0.00           H  
HETATM  123  H54 UNL     1      -4.856   4.092  -0.990  1.00  0.00           H  
HETATM  124  H55 UNL     1      -6.301   5.717  -1.862  1.00  0.00           H  
HETATM  125  H56 UNL     1      -8.475   6.416  -2.353  1.00  0.00           H  
HETATM  126  H57 UNL     1      -9.465   4.359   0.569  1.00  0.00           H  
HETATM  127  H58 UNL     1      -7.815   4.502   1.237  1.00  0.00           H  
HETATM  128  H59 UNL     1      -6.846  -0.311   1.492  1.00  0.00           H  
HETATM  129  H60 UNL     1      -9.923  -1.655  -1.019  1.00  0.00           H  
HETATM  130  H61 UNL     1     -11.513  -1.703  -2.523  1.00  0.00           H  
HETATM  131  H62 UNL     1      -9.705   1.840  -2.487  1.00  0.00           H  
HETATM  132  H63 UNL     1      -9.685  -0.784   1.153  1.00  0.00           H  
HETATM  133  H64 UNL     1     -11.932  -1.420  -0.153  1.00  0.00           H  
HETATM  134  H65 UNL     1     -12.024  -0.669   1.527  1.00  0.00           H  
HETATM  135  H66 UNL     1     -12.347   0.299   0.062  1.00  0.00           H  
HETATM  136  H67 UNL     1      -9.600   1.894   0.022  1.00  0.00           H  
HETATM  137  H68 UNL     1      -9.710   1.427   1.741  1.00  0.00           H  
HETATM  138  H69 UNL     1     -11.200   1.757   0.753  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   38   77
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   78
CONECT    9   10   17   79
CONECT   10   11   80   81
CONECT   11   12   12   16
CONECT   12   13   82
CONECT   13   14   14   83
CONECT   14   15   84
CONECT   15   16   16   85
CONECT   16   86
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   87
CONECT   20   21   88   89
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   90
CONECT   24   25   91   92
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   93
CONECT   28   29   30   94
CONECT   29   95   96
CONECT   30   31   97   98
CONECT   31   32   32   37
CONECT   32   33   99
CONECT   33   34   34  100
CONECT   34   35   36
CONECT   35  101
CONECT   36   37   37  102
CONECT   37  103
CONECT   38   39   40   40
CONECT   39  104
CONECT   40   41
CONECT   41   42   49  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112
CONECT   46   47   47   48
CONECT   47  113
CONECT   48  114  115
CONECT   49   50   51   51
CONECT   50  116
CONECT   51   52
CONECT   52   53   60  117
CONECT   53   54  118  119
CONECT   54   55  120  121
CONECT   55   56  122  123
CONECT   56   57  124
CONECT   57   58   58   59
CONECT   58  125
CONECT   59  126  127
CONECT   60   61   62   62
CONECT   61  128
CONECT   62   63
CONECT   63   64   67  129
CONECT   64   65   65   66
CONECT   65  130
CONECT   66  131
CONECT   67   68   69  132
CONECT   68  133  134  135
CONECT   69  136  137  138
END

HMDB0059791
     RDKit          3D
Adrenorphin
138139  0  0  0  0  0  0  0  0999 V2000
   -1.8578    4.6139    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    3.7057    1.6436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.9509    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.6592    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497    0.1498    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -0.1940    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.2614   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.0314   -1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.6919   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5766   -2.0071   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -3.1060   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -3.3659   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -4.3934   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -5.1644    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -4.9261    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -3.9055    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.6949    1.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0737    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.2852    3.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.8563    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    0.3779    1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    0.6621    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2106    1.4433   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.2132    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    1.3395   -0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    1.2224   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    2.4303   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9348   -0.0462   -0.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5011    0.0347   -1.9596 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -0.3896    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    0.6273    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695    1.6603    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0301    2.6226    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0833    2.5557    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0528    3.5372    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1456    1.5304   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1784    0.5684   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.4099    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0884   -1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2877    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9129   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8487   -2.8715    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -3.9559    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -4.8608    1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -5.5271    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077   -4.9290    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -5.3283   -0.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8640   -3.9183    1.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.9108   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -0.0788   -2.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -0.8292   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416    0.1632   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5533    1.5098   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291    2.6154   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    3.9495   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    5.0501   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0467    5.2627   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8233    5.9870   -1.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4773    4.6549    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.0481   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325    0.0474    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081   -0.2997   -1.2504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7658   -0.5340   -0.9534 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6628    0.0372   -2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4749   -0.6851   -2.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    1.3951   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2394   -0.1558    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7338   -0.5351    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1861    1.3047    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    5.6303    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.1255   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.7618   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    1.4608    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.4703    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.2003    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9789    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.2485    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.3314   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    0.0825   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -2.2431   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -1.8848   -1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -2.7812   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -4.5949   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -5.9548    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -5.5673    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -3.7103    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -0.8099    3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    1.1584    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    1.8348    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    1.1553   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263   -0.4120    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.4211   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911    3.1979   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1709   -0.8618   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0743    0.9130   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0523   -0.8194   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6304   -0.5299    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695   -1.3633    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2498    1.7219    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9967    3.4374    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8364    3.5043   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9724    1.4662   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1967   -0.2612   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.0870   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -2.4903   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -2.2619    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -3.2673   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -3.4717    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -4.5511    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -5.5856    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -4.1918    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -6.5861    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -4.9049   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3742   -3.2228    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9555   -3.8094    2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -0.1562   -2.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0404    0.1427   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791    1.6825   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    1.5264    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374    2.5814   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    2.4717   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    4.0061    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    4.0915   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011    5.7168   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4753    6.4155   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4648    4.3593    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8146    4.5021    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461   -0.3111    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9228   -1.6551   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5127   -1.7032   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7049    1.8399   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6845   -0.7844    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9318   -1.4199   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0237   -0.6686    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3468    0.2989    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5997    1.8941    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7103    1.4268    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1997    1.7573    0.7525 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  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 15 16  2  0
  9 17  1  0
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 18 20  1  0
 20 21  1  0
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 22 24  1  0
 24 25  1  0
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 28 29  1  0
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  5 38  1  0
 38 39  1  0
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 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 57 59  1  0
 52 60  1  0
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 63 67  1  0
 67 68  1  0
 67 69  1  0
 16 11  1  0
 37 31  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  1
  8 78  1  0
  9 79  1  6
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 33100  1  0
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 69138  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6,7-Arg-8-valnh2-met-enkephalin	HMDB
Metorphamide	HMDB

Chemical Formula

C₄₄H₆₉N₁₅O₉S

Average Molecular Weight

984.179

Monoisotopic Molecular Weight

983.512339571

IUPAC Name

(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]pentanimidic acid

Traditional Name

adrenorphin

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=NCC(O)=NCC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(C(C)C)C(O)=N

InChI Identifier

InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1

InChI Key

XJOQRTJDYAHKPY-YVWIMRNGSA-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
Methionine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Carboximidamide
Thioether
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Primary amine
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0059791)

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
Water Solubility	0.048 g/L	ALOGPS
logP	1.13	ALOGPS
logP	-0.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	442.26 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	293.16 m³·mol⁻¹	ChemAxon
Polarizability	106.72 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]+	281.34	30932474
DeepCCS	[M-H]-	279.624	30932474
DeepCCS	[M-2H]-	313.802	30932474
DeepCCS	[M+Na]+	287.544	30932474
AllCCS	[M+H]+	312.1	32859911
AllCCS	[M+H-H2O]+	312.8	32859911
AllCCS	[M+NH4]+	311.5	32859911
AllCCS	[M+Na]+	311.3	32859911
AllCCS	[M-H]-	288.4	32859911
AllCCS	[M+Na-2H]-	294.0	32859911
AllCCS	[M+HCOO]-	300.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 10V, Positive-QTOF	splash10-014i-1940220127-ae01cf64d803be264c49	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 20V, Positive-QTOF	splash10-0170-1930110112-ad3df743d61eaf479c2a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 40V, Positive-QTOF	splash10-00tr-1920010001-f7ebeb291d1803964715	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 10V, Negative-QTOF	splash10-0002-4100000129-458290be86fee4faa050	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 20V, Negative-QTOF	splash10-0002-9210010125-773a67b72b691e17589b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 40V, Negative-QTOF	splash10-0002-9110001010-79fde1323ddc68144cc3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 10V, Positive-QTOF	splash10-00lr-0000000009-88fb9358a8302d7689e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 20V, Positive-QTOF	splash10-0pvi-1420000319-b85034b39bec66c48878	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 40V, Positive-QTOF	splash10-0bvm-5900010010-cb42506aca79d968edd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 10V, Negative-QTOF	splash10-01q9-1120000009-2149ee36ab74c13c34c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 20V, Negative-QTOF	splash10-014l-5210120169-e6b9042fdb542de9dbfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adrenorphin 40V, Negative-QTOF	splash10-05mo-9650040061-3271138cd5b8583bd73f	2021-09-22	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

C16108

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adrenorphin

METLIN ID

Not Available

PubChem Compound

122176

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 Adrenorphin (HMDB0059791)

MOL for HMDB0059791 (Adrenorphin)

3D MOL for HMDB0059791 (Adrenorphin)

3D SDF for HMDB0059791 (Adrenorphin)

3D-SDF for HMDB0059791 (Adrenorphin)

PDB for HMDB0059791 (Adrenorphin)

3D PDB for HMDB0059791 (Adrenorphin)

SMILES for HMDB0059791 (Adrenorphin)

INCHI for HMDB0059791 (Adrenorphin)

Structure for HMDB0059791 (Adrenorphin)

3D Structure for HMDB0059791 (Adrenorphin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra