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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:03:56 UTC

Update Date

2021-09-26 23:10:12 UTC

HMDB ID

HMDB0255429

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nalbuphine sebacate

Description

Nalbuphine sebacate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a significant number of articles have been published on Nalbuphine sebacate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nalbuphine sebacate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nalbuphine sebacate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112117042D          

 64 75  0  0  0  0            999 V2000
   14.2438   11.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7114   11.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812   11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   11.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   10.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358   10.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    9.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296   10.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4186   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9788    9.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7553    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167    8.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    7.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2417    7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    6.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265    6.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102    5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3394    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -1.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754    8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593    9.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273    9.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 38 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 43 57  1  0  0  0  0
 55 58  1  0  0  0  0
 43 59  1  0  0  0  0
 40 60  1  0  0  0  0
 60 61  2  0  0  0  0
 37 61  1  0  0  0  0
 19 62  1  0  0  0  0
 10 62  1  0  0  0  0
 14 63  1  0  0  0  0
 11 64  1  0  0  0  0
M  END

HMDB0255429
     RDKit          3D
Nalbuphine sebacate
132143  0  0  0  0  0  0  0  0999 V2000
   -3.3642    0.1144   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.4657   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.3233   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.5494   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    0.7689   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.5373   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.2450   -3.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.6309   -4.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.3221   -5.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.4659   -5.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.1565   -4.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -1.3499   -3.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257    0.5644   -3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    0.0005   -2.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -1.1789   -3.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965   -1.7575   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -1.1504   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.0327   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.5744   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    1.7175   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    1.9506    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486    3.0996    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    4.2730    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    3.2002    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    1.8635    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857    0.8288    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656    1.1770   -0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -0.5305    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -1.6394    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3133   -0.8143    2.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -2.0044    2.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4715   -2.0639    4.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5361   -1.9897    5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -1.3508    6.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   -0.7773    4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -1.0906    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368   -0.0063    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    0.6569    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -1.2098   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428   -1.2781   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -2.3149   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -2.4359   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5799   -1.5210   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224   -0.5449   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878   -0.3542    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712    0.7803    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204    1.5155    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7471    2.6629    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1238    3.8418    0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    2.5692   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1024    1.2666   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8833    0.8721   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6039    2.0086   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7766   -0.3249   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0445   -1.5261   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282   -0.4388    0.5952 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9471   -0.0478    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0145   -0.1490    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0209    0.5311    2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5315   -0.7413    3.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1469   -1.4854    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9836   -0.0009    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737   -0.1952    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8543    0.5012    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.3418   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.1608   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    1.5433   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.0743   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    1.4315   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.2061   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.2871   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -1.1800   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.7006   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.2069   -3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.2607   -5.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.3436   -4.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.0159   -6.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -1.3512   -5.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.7632   -6.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.4493   -4.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -1.6170   -4.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -2.6425   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.1328    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329    3.1582   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    4.5168    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3011    3.6535    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5776    3.8858    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    1.5795    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5506    1.9986    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3818    1.4933   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420   -0.4483    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -1.9195   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -2.5608    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104   -2.0795    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973   -2.9223    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.8720    4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -1.2348    5.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733   -2.9595    5.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855   -2.1289    6.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341   -0.5421    6.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2081   -0.7351    4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    0.1089    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -1.1863    3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -2.0358    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149    0.7676    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -0.4572    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -3.0174   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1371   -3.2300   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974    1.8988    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445    2.8414   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8821    3.6614    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198    3.3632   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    2.8178   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7792    1.4847   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2943    0.5637   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9909    2.4178   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4889   -0.0329   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -1.6557   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540   -2.4909   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9158    1.0426    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3004   -0.5838   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0542    0.0132    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1334    0.9575    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8512    1.3005    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5867   -0.7515    3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8726   -0.9586    4.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0015   -2.1193    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2356   -2.0817    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1065    1.0873    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3548   -0.5560    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0998    0.3009    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -1.2553    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
  2 39  1  0
 39 40  1  0
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 41 42  1  0
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 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
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 19 14  1  0
 38 21  1  0
 45 40  1  0
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 29 17  1  0
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 55 43  1  0
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 38 18  1  0
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 38 26  1  0
 64 52  1  0
  3 65  1  0
  3 66  1  0
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 42108  1  0
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 48110  1  0
 49111  1  0
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 57120  1  0
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 60125  1  0
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 61127  1  0
 61128  1  0
 62129  1  0
 62130  1  0
 63131  1  0
 63132  1  0
M  END

  Mrv1652309112117042D          

 64 75  0  0  0  0            999 V2000
   14.2438   11.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7114   11.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812   11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   11.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   10.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0358   10.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8252    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    9.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4126   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296   10.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4186   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9788    9.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7553    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167    8.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    7.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018    7.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2417    7.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455    6.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265    6.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102    5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3394    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    1.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -1.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754    8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593    9.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2273    9.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 38 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 43 57  1  0  0  0  0
 55 58  1  0  0  0  0
 43 59  1  0  0  0  0
 40 60  1  0  0  0  0
 60 61  2  0  0  0  0
 37 61  1  0  0  0  0
 19 62  1  0  0  0  0
 10 62  1  0  0  0  0
 14 63  1  0  0  0  0
 11 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255429

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CCC1)=C(OC(=O)CCCCCCCCC(=O)OC1=C2OC3C(O)CCC5(O)C6CC(C=C1)=C2C35CCN6CC1CCC1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2

> <INCHI_KEY>
ALOIOAGKUOQNID-UHFFFAOYSA-N

> <FORMULA>
C52H68N2O10

> <MOLECULAR_WEIGHT>
881.12

> <EXACT_MASS>
880.487396398

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
98.91908811226638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl] decanedioate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.942830617333334

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.653041144710276

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.174467529691427

> <JCHEM_PKA_STRONGEST_BASIC>
10.109468355971092

> <JCHEM_POLAR_SURFACE_AREA>
158.46

> <JCHEM_REFRACTIVITY>
238.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl] decanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255429
     RDKit          3D
Nalbuphine sebacate
132143  0  0  0  0  0  0  0  0999 V2000
   -3.3642    0.1144   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.4657   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.3233   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.5494   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    0.7689   -2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.5373   -2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      26.588  21.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.595  20.794   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.418  21.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.412  22.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.884  21.659   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      22.228  20.265   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.600  20.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.207  18.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.157  17.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.685  16.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.759  17.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.437  19.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.149  19.292   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.024  18.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.181  18.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.227  17.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.810  16.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.245  15.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.492  14.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.517  13.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.083  13.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.718  14.932   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.925  11.964   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.398  11.766   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.463  12.989   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.806  10.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.278  10.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.686   8.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.159   8.526   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.567   7.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.040   6.907   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.448   5.485   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.920   5.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.328   3.866   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.263   2.642   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.801   3.668   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.209   2.246   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.625   2.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.083   0.637   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.059  -0.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.501  -1.967   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.973  -1.986   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.871  -0.520   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.456   0.407   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.879  -0.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.612  -2.366   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       4.958  -3.083   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       5.215  -4.602   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.028  -5.583   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.883  -7.117   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.350  -6.971   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.495  -5.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.055   1.959   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.297   2.898   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.513   2.258   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.470   1.137   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.053  -0.246   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.036   3.723   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.082  -1.842   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.599  -0.408   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.180   1.022   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.927  15.065   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      23.071  16.913   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      17.224  17.863   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    1                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9   11   62                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   63                                             
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   62                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   61                                                  
CONECT   38   37   39   54                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   60                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   57   59                                             
CONECT   44   43   39   45   53                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   49                                                       
CONECT   53   44   54   55                                                  
CONECT   54   53   38                                                       
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   43                                                       
CONECT   58   55                                                            
CONECT   59   43                                                            
CONECT   60   40   61                                                       
CONECT   61   60   37                                                       
CONECT   62   19   10                                                       
CONECT   63   14                                                            
CONECT   64   11                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  150    0
END

COMPND    HMDB0255429
HETATM    1  O1  UNL     1      -3.364   0.114  -2.055  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.760  -0.466  -1.106  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.269  -0.323  -1.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.775   0.549  -2.121  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.694   0.769  -2.180  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.483  -0.537  -2.360  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.076  -1.245  -3.590  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.174  -0.631  -4.894  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.360  -0.322  -5.665  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.473   0.466  -5.174  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.377  -0.157  -4.189  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.279  -1.350  -3.817  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.426   0.564  -3.607  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.297   0.000  -2.705  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.999  -1.179  -3.043  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.896  -1.758  -2.143  1.00  0.00           C  
HETATM   17  C14 UNL     1       8.083  -1.150  -0.912  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.389  -0.033  -0.633  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.516   0.574  -1.452  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.017   1.717  -0.799  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.812   1.951   0.394  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.749   3.100   0.247  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.965   4.273   0.371  1.00  0.00           O  
HETATM   24  C19 UNL     1       8.784   3.200   1.351  1.00  0.00           C  
HETATM   25  C20 UNL     1       9.445   1.863   1.680  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.086   0.829   0.694  1.00  0.00           C  
HETATM   27  O6  UNL     1       9.466   1.177  -0.615  1.00  0.00           O  
HETATM   28  C22 UNL     1       9.613  -0.530   0.963  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.125  -1.639   0.060  1.00  0.00           C  
HETATM   30  N1  UNL     1       9.313  -0.814   2.394  1.00  0.00           N  
HETATM   31  C24 UNL     1      10.020  -2.004   2.771  1.00  0.00           C  
HETATM   32  C25 UNL     1      10.471  -2.064   4.151  1.00  0.00           C  
HETATM   33  C26 UNL     1       9.536  -1.990   5.296  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.727  -1.351   6.086  1.00  0.00           C  
HETATM   35  C28 UNL     1      11.120  -0.777   4.702  1.00  0.00           C  
HETATM   36  C29 UNL     1       7.874  -1.091   2.447  1.00  0.00           C  
HETATM   37  C30 UNL     1       7.037  -0.006   1.854  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.550   0.657   0.639  1.00  0.00           C  
HETATM   39  O7  UNL     1      -3.476  -1.210  -0.179  1.00  0.00           O  
HETATM   40  C32 UNL     1      -4.843  -1.278  -0.354  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.354  -2.315  -1.136  1.00  0.00           C  
HETATM   42  C34 UNL     1      -6.738  -2.436  -1.350  1.00  0.00           C  
HETATM   43  C35 UNL     1      -7.580  -1.521  -0.780  1.00  0.00           C  
HETATM   44  C36 UNL     1      -7.022  -0.545  -0.036  1.00  0.00           C  
HETATM   45  C37 UNL     1      -5.688  -0.354   0.222  1.00  0.00           C  
HETATM   46  O8  UNL     1      -5.571   0.780   1.034  1.00  0.00           O  
HETATM   47  C38 UNL     1      -6.820   1.515   0.930  1.00  0.00           C  
HETATM   48  C39 UNL     1      -6.747   2.663   0.005  1.00  0.00           C  
HETATM   49  O9  UNL     1      -7.124   3.842   0.700  1.00  0.00           O  
HETATM   50  C40 UNL     1      -7.415   2.569  -1.305  1.00  0.00           C  
HETATM   51  C41 UNL     1      -8.102   1.267  -1.626  1.00  0.00           C  
HETATM   52  C42 UNL     1      -8.883   0.872  -0.401  1.00  0.00           C  
HETATM   53  O10 UNL     1      -9.604   2.009  -0.028  1.00  0.00           O  
HETATM   54  C43 UNL     1      -9.777  -0.325  -0.578  1.00  0.00           C  
HETATM   55  C44 UNL     1      -9.044  -1.526  -0.970  1.00  0.00           C  
HETATM   56  N2  UNL     1     -10.628  -0.439   0.595  1.00  0.00           N  
HETATM   57  C45 UNL     1     -11.947  -0.048   0.368  1.00  0.00           C  
HETATM   58  C46 UNL     1     -13.014  -0.149   1.355  1.00  0.00           C  
HETATM   59  C47 UNL     1     -13.021   0.531   2.657  1.00  0.00           C  
HETATM   60  C48 UNL     1     -13.531  -0.741   3.354  1.00  0.00           C  
HETATM   61  C49 UNL     1     -13.147  -1.485   2.093  1.00  0.00           C  
HETATM   62  C50 UNL     1      -9.984  -0.001   1.794  1.00  0.00           C  
HETATM   63  C51 UNL     1      -8.474  -0.195   1.813  1.00  0.00           C  
HETATM   64  C52 UNL     1      -7.854   0.501   0.650  1.00  0.00           C  
HETATM   65  H1  UNL     1      -0.863  -1.342  -1.106  1.00  0.00           H  
HETATM   66  H2  UNL     1      -1.005   0.161  -0.055  1.00  0.00           H  
HETATM   67  H3  UNL     1      -1.268   1.543  -2.093  1.00  0.00           H  
HETATM   68  H4  UNL     1      -1.107   0.074  -3.089  1.00  0.00           H  
HETATM   69  H5  UNL     1       0.938   1.432  -3.008  1.00  0.00           H  
HETATM   70  H6  UNL     1       1.020   1.206  -1.226  1.00  0.00           H  
HETATM   71  H7  UNL     1       2.505  -0.287  -2.273  1.00  0.00           H  
HETATM   72  H8  UNL     1       1.130  -1.180  -1.497  1.00  0.00           H  
HETATM   73  H9  UNL     1       0.035  -1.701  -3.482  1.00  0.00           H  
HETATM   74  H10 UNL     1       1.706  -2.207  -3.604  1.00  0.00           H  
HETATM   75  H11 UNL     1       0.501  -1.261  -5.635  1.00  0.00           H  
HETATM   76  H12 UNL     1       0.512   0.344  -4.920  1.00  0.00           H  
HETATM   77  H13 UNL     1       2.064   0.016  -6.739  1.00  0.00           H  
HETATM   78  H14 UNL     1       2.822  -1.351  -5.962  1.00  0.00           H  
HETATM   79  H15 UNL     1       4.108   0.763  -6.070  1.00  0.00           H  
HETATM   80  H16 UNL     1       3.163   1.449  -4.711  1.00  0.00           H  
HETATM   81  H17 UNL     1       6.822  -1.617  -4.011  1.00  0.00           H  
HETATM   82  H18 UNL     1       8.399  -2.642  -2.441  1.00  0.00           H  
HETATM   83  H19 UNL     1       6.071   2.133   1.195  1.00  0.00           H  
HETATM   84  H20 UNL     1       8.233   3.158  -0.738  1.00  0.00           H  
HETATM   85  H21 UNL     1       6.948   4.517   1.329  1.00  0.00           H  
HETATM   86  H22 UNL     1       8.301   3.653   2.229  1.00  0.00           H  
HETATM   87  H23 UNL     1       9.578   3.886   0.982  1.00  0.00           H  
HETATM   88  H24 UNL     1       9.122   1.579   2.692  1.00  0.00           H  
HETATM   89  H25 UNL     1      10.551   1.999   1.707  1.00  0.00           H  
HETATM   90  H26 UNL     1      10.382   1.493  -0.679  1.00  0.00           H  
HETATM   91  H27 UNL     1      10.742  -0.448   0.963  1.00  0.00           H  
HETATM   92  H28 UNL     1      10.042  -1.919  -0.563  1.00  0.00           H  
HETATM   93  H29 UNL     1       8.858  -2.561   0.569  1.00  0.00           H  
HETATM   94  H30 UNL     1      10.910  -2.080   2.079  1.00  0.00           H  
HETATM   95  H31 UNL     1       9.397  -2.922   2.494  1.00  0.00           H  
HETATM   96  H32 UNL     1      11.278  -2.872   4.304  1.00  0.00           H  
HETATM   97  H33 UNL     1       8.763  -1.235   5.301  1.00  0.00           H  
HETATM   98  H34 UNL     1       9.273  -2.960   5.786  1.00  0.00           H  
HETATM   99  H35 UNL     1      11.385  -2.129   6.457  1.00  0.00           H  
HETATM  100  H36 UNL     1      10.434  -0.542   6.751  1.00  0.00           H  
HETATM  101  H37 UNL     1      12.208  -0.735   4.573  1.00  0.00           H  
HETATM  102  H38 UNL     1      10.535   0.109   4.451  1.00  0.00           H  
HETATM  103  H39 UNL     1       7.586  -1.186   3.506  1.00  0.00           H  
HETATM  104  H40 UNL     1       7.594  -2.036   1.947  1.00  0.00           H  
HETATM  105  H41 UNL     1       6.815   0.768   2.636  1.00  0.00           H  
HETATM  106  H42 UNL     1       6.040  -0.457   1.608  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.657  -3.017  -1.570  1.00  0.00           H  
HETATM  108  H44 UNL     1      -7.137  -3.230  -1.947  1.00  0.00           H  
HETATM  109  H45 UNL     1      -6.997   1.899   1.978  1.00  0.00           H  
HETATM  110  H46 UNL     1      -5.644   2.841  -0.199  1.00  0.00           H  
HETATM  111  H47 UNL     1      -7.882   3.661   1.329  1.00  0.00           H  
HETATM  112  H48 UNL     1      -8.220   3.363  -1.357  1.00  0.00           H  
HETATM  113  H49 UNL     1      -6.740   2.818  -2.177  1.00  0.00           H  
HETATM  114  H50 UNL     1      -8.779   1.485  -2.486  1.00  0.00           H  
HETATM  115  H51 UNL     1      -7.294   0.564  -1.906  1.00  0.00           H  
HETATM  116  H52 UNL     1      -9.991   2.418  -0.817  1.00  0.00           H  
HETATM  117  H53 UNL     1     -10.489  -0.033  -1.410  1.00  0.00           H  
HETATM  118  H54 UNL     1      -9.169  -1.656  -2.100  1.00  0.00           H  
HETATM  119  H55 UNL     1      -9.454  -2.491  -0.592  1.00  0.00           H  
HETATM  120  H56 UNL     1     -11.916   1.043   0.039  1.00  0.00           H  
HETATM  121  H57 UNL     1     -12.300  -0.584  -0.571  1.00  0.00           H  
HETATM  122  H58 UNL     1     -14.054   0.013   0.880  1.00  0.00           H  
HETATM  123  H59 UNL     1     -12.133   0.957   3.098  1.00  0.00           H  
HETATM  124  H60 UNL     1     -13.851   1.301   2.802  1.00  0.00           H  
HETATM  125  H61 UNL     1     -14.587  -0.751   3.613  1.00  0.00           H  
HETATM  126  H62 UNL     1     -12.873  -0.959   4.223  1.00  0.00           H  
HETATM  127  H63 UNL     1     -14.001  -2.119   1.779  1.00  0.00           H  
HETATM  128  H64 UNL     1     -12.236  -2.082   2.133  1.00  0.00           H  
HETATM  129  H65 UNL     1     -10.106   1.087   2.015  1.00  0.00           H  
HETATM  130  H66 UNL     1     -10.355  -0.556   2.654  1.00  0.00           H  
HETATM  131  H67 UNL     1      -8.100   0.301   2.735  1.00  0.00           H  
HETATM  132  H68 UNL     1      -8.236  -1.255   1.912  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   81
CONECT   16   17   17   82
CONECT   17   18   29
CONECT   18   19   19   38
CONECT   19   20
CONECT   20   21
CONECT   21   22   38   83
CONECT   22   23   24   84
CONECT   23   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   28   38
CONECT   27   90
CONECT   28   29   30   91
CONECT   29   92   93
CONECT   30   31   36
CONECT   31   32   94   95
CONECT   32   33   35   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   39   40
CONECT   40   41   41   45
CONECT   41   42  107
CONECT   42   43   43  108
CONECT   43   44   55
CONECT   44   45   45   64
CONECT   45   46
CONECT   46   47
CONECT   47   48   64  109
CONECT   48   49   50  110
CONECT   49  111
CONECT   50   51  112  113
CONECT   51   52  114  115
CONECT   52   53   54   64
CONECT   53  116
CONECT   54   55   56  117
CONECT   55  118  119
CONECT   56   57   62
CONECT   57   58  120  121
CONECT   58   59   61  122
CONECT   59   60  123  124
CONECT   60   61  125  126
CONECT   61  127  128
CONECT   62   63  129  130
CONECT   63   64  131  132
END

HMDB0255429
     RDKit          3D
Nalbuphine sebacate
132143  0  0  0  0  0  0  0  0999 V2000
   -3.3642    0.1144   -2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.4657   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nalbuphine sebacic acid	Generator

Chemical Formula

C₅₂H₆₈N₂O₁₀

Average Molecular Weight

881.12

Monoisotopic Molecular Weight

880.487396398

IUPAC Name

bis[4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl] decanedioate

Traditional Name

bis[4-(cyclobutylmethyl)-14,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl] decanedioate

CAS Registry Number

Not Available

SMILES

OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CCC1)=C(OC(=O)CCCCCCCCC(=O)OC1=C2OC3C(O)CCC5(O)C6CC(C=C1)=C2C35CCN6CC1CCC1)C=C4

InChI Identifier

InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2

InChI Key

ALOIOAGKUOQNID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Coumaran
Aralkylamine
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Piperidine
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.34	ALOGPS
logP	5.94	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.46 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	238.16 m³·mol⁻¹	ChemAxon
Polarizability	98.92 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	329.644	30932474
DeepCCS	[M+Na]+	303.664	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nalbuphine sebacate	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CCC1)=C(OC(=O)CCCCCCCCC(=O)OC1=C2OC3C(O)CCC5(O)C6CC(C=C1)=C2C35CCN6CC1CCC1)C=C4	4983.2	Standard polar	33892256
Nalbuphine sebacate	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CCC1)=C(OC(=O)CCCCCCCCC(=O)OC1=C2OC3C(O)CCC5(O)C6CC(C=C1)=C2C35CCN6CC1CCC1)C=C4	5936.1	Standard non polar	33892256
Nalbuphine sebacate	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CCC1)=C(OC(=O)CCCCCCCCC(=O)OC1=C2OC3C(O)CCC5(O)C6CC(C=C1)=C2C35CCN6CC1CCC1)C=C4	6569.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dinalbuphine sebacate

METLIN ID

Not Available

PubChem Compound

72760162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Nalbuphine sebacate (HMDB0255429)

MOL for HMDB0255429 (Nalbuphine sebacate)

3D MOL for HMDB0255429 (Nalbuphine sebacate)

3D SDF for HMDB0255429 (Nalbuphine sebacate)

3D-SDF for HMDB0255429 (Nalbuphine sebacate)

PDB for HMDB0255429 (Nalbuphine sebacate)

3D PDB for HMDB0255429 (Nalbuphine sebacate)

SMILES for HMDB0255429 (Nalbuphine sebacate)

INCHI for HMDB0255429 (Nalbuphine sebacate)

Structure for HMDB0255429 (Nalbuphine sebacate)

3D Structure for HMDB0255429 (Nalbuphine sebacate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized