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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:32:44 UTC

Update Date

2021-09-26 23:11:43 UTC

HMDB ID

HMDB0256220

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pendetide

Description

Pendetide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Pendetide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pendetide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pendetide 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

  Mrv1652309112118332D          

 52 52  0  0  0  0            999 V2000
   27.5216    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3317    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6018    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0617    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2516    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9815    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1714    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6313    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2811    0.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4709    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9308   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1207   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5806   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7705   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2304   -1.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4203   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1502   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8802   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7198   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1797   -2.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3696   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8295   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   -3.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291   -4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3991   -2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7493   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0996   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4498   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000   -3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300   -4.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9899   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4498   -1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7198    0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2009    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3908    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7410    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9013   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3612   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6313   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0912   -2.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4119    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 52  1  0  0  0  0
M  END

HMDB0256220
     RDKit          3D
Pendetide
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.6361    2.5893    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    3.1173    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    2.5885    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288    3.0123    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729    1.6825   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    1.0355   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.0825   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644   -1.0727   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0012   -1.0252   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6348   -1.8641   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600   -2.7553    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320   -3.6298    1.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -2.8317    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -1.9873   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.4665   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.0752    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    0.4273   -0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.3843   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.6879   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.7601   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.2874    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.3570    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.4944    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.9038    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.2432    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.8863    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.2056    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.3693    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    0.6046    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    0.2074    0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.1573    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    0.4726    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997    0.0374   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    0.9046   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261    2.2464   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.7203   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    3.2899   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -1.2294    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -2.3318    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -2.3212    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.5566    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.6656   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -0.2263   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.0863   -3.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.5995   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -1.0195   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.3710   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.9491   -2.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -3.0967   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.8945   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8211    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.4448   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6139    1.5958    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6749    2.9063   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442    2.6981    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7295    0.3762   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6910   -1.8366   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8565   -4.5073    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -3.5216    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -2.0748   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    0.2378    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.4582   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4565    2.4919   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    2.8064   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.1808   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.3246    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.0402    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.4305    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    1.1688    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.8576    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.7411    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -2.2482    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.0559    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -1.1494    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.3994   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.3086    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    2.0807    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.3240    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.3032    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -0.2945    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    0.2879   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872    0.7242    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    3.4628   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169   -1.5200   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -0.9147    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420   -4.1190    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.9964   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.6556   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9381   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7330   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.3317   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -3.1652   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.2370    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 52 99  1  0
M  END

  Mrv1652309112118332D          

 52 52  0  0  0  0            999 V2000
   27.5216    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3317    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6018    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0617    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2516    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9815    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1714    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6313    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511    1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2811    0.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4709    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9308   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1207   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5806   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7705   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2304   -1.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4203   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1502   -0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8802   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0700   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7198   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1797   -2.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3696   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8295   -3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   -3.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1291   -4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3991   -2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7493   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0996   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4498   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000   -3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5300   -4.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8000   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9899   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4498   -1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7198    0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2009    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3908    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7410    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9013   -0.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3612   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6313   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0912   -2.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4119    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256220

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)

> <INCHI_KEY>
ZMEWRPBAQVSBBB-UHFFFAOYSA-N

> <FORMULA>
C31H47N7O14

> <MOLECULAR_WEIGHT>
741.752

> <EXACT_MASS>
741.318099221

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6737085513271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-6-(2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)hexanoic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-8.671386757879333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1879423148762696

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0924682326332746

> <JCHEM_PKA_STRONGEST_BASIC>
8.516938006542905

> <JCHEM_POLAR_SURFACE_AREA>
329.7699999999999

> <JCHEM_REFRACTIVITY>
177.75970000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pendetide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256220
     RDKit          3D
Pendetide
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.6361    2.5893    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    3.1173    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    2.5885    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288    3.0123    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729    1.6825   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    1.0355   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.0825   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644   -1.0727   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0012   -1.0252   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6348   -1.8641   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600   -2.7553    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320   -3.6298    1.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -2.8317    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -1.9873   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.4665   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.0752    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    0.4273   -0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.3843   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.6879   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.7601   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.2874    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.3570    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.4944    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.9038    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.2432    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.8863    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.2056    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.3693    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    0.6046    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    0.2074    0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.1573    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    0.4726    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997    0.0374   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    0.9046   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261    2.2464   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.7203   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    3.2899   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -1.2294    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -2.3318    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -2.3212    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.5566    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.6656   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -0.2263   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.0863   -3.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.5995   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -1.0195   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.3710   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.9491   -2.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -3.0967   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.8945   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8211    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.4448   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6139    1.5958    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6749    2.9063   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442    2.6981    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4054    4.1833    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4253    1.4721   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    1.7349   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -0.5694   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7295    0.3762   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6304   -0.3736   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6910   -1.8366   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8565   -4.5073    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -3.5216    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -2.0748   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    0.2378    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.4582   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    2.0737    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    2.4919   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    2.8064   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.1808   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.3246    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.0402    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.4305    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    1.1688    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.8576    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.7411    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -2.2482    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.0559    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -1.1494    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.3994   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.3086    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    2.0807    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.3240    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.3032    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -0.2945    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    0.2879   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872    0.7242    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    3.4628   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169   -1.5200   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -0.9147    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420   -4.1190    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.9964   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.6556   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9381   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7330   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.3317   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -3.1652   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.2370    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 30 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 18 50  1  0
 50 51  2  0
 50 52  1  0
 14  8  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  9 61  1  0
 10 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 52 99  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      51.374   3.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.886   2.741   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.390   1.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.382   0.121   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.870   0.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.365   1.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.853   2.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.845   0.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      46.333   1.285   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      45.829   2.741   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      45.325   0.121   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      43.812   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.804  -0.752   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.292  -0.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.284  -1.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.772  -1.334   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      37.763  -2.498   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      36.251  -2.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      35.747  -0.752   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      35.243  -3.371   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      33.731  -3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      32.723  -4.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.210  -3.953   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      30.202  -5.117   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      28.690  -4.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.682  -5.990   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      26.169  -5.699   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      25.161  -6.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.649  -6.572   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.641  -7.737   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      23.145  -5.117   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.665  -4.244   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.169  -1.625   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.186  -3.371   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      30.706  -6.572   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.218  -6.863   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.227  -5.699   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.723  -8.319   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      33.227  -1.625   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.714  -1.334   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      30.706  -2.498   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.210   0.121   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      43.308   1.868   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      41.796   2.159   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      44.316   3.032   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      48.349  -0.461   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      47.341  -1.625   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      45.829  -1.334   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.845  -3.080   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      46.837  -4.244   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      54.902   0.994   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   24   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   21   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   12   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    8   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52    3                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

COMPND    HMDB0256220
HETATM    1  N1  UNL     1     -10.636   2.589   0.536  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.415   3.117   1.129  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.218   2.589   0.369  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.129   3.012   0.768  1.00  0.00           O  
HETATM    5  N2  UNL     1      -8.473   1.683  -0.642  1.00  0.00           N  
HETATM    6  C3  UNL     1      -7.406   1.035  -1.417  1.00  0.00           C  
HETATM    7  C4  UNL     1      -7.955  -0.083  -2.226  1.00  0.00           C  
HETATM    8  C5  UNL     1      -8.664  -1.073  -1.299  1.00  0.00           C  
HETATM    9  C6  UNL     1     -10.001  -1.025  -1.075  1.00  0.00           C  
HETATM   10  C7  UNL     1     -10.635  -1.864  -0.152  1.00  0.00           C  
HETATM   11  C8  UNL     1      -9.860  -2.755   0.540  1.00  0.00           C  
HETATM   12  O2  UNL     1     -10.532  -3.630   1.483  1.00  0.00           O  
HETATM   13  C9  UNL     1      -8.537  -2.832   0.356  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.920  -1.987  -0.578  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.485   0.466  -0.332  1.00  0.00           C  
HETATM   16  O3  UNL     1      -7.036   0.075   0.697  1.00  0.00           O  
HETATM   17  N3  UNL     1      -5.116   0.427  -0.507  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.756   0.384  -0.671  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.125   1.688  -0.315  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.686   1.760  -0.204  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.212   1.287   1.182  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.199   1.357   1.467  1.00  0.00           C  
HETATM   23  N4  UNL     1       1.173   0.494   0.911  1.00  0.00           N  
HETATM   24  C17 UNL     1       1.108  -0.904   1.288  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.078  -1.243   1.972  1.00  0.00           O  
HETATM   26  C18 UNL     1       2.122  -1.886   0.965  1.00  0.00           C  
HETATM   27  N5  UNL     1       3.202  -1.206   0.146  1.00  0.00           N  
HETATM   28  C19 UNL     1       3.883  -0.369   0.943  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.940   0.605   0.674  1.00  0.00           C  
HETATM   30  N6  UNL     1       6.249   0.207   0.229  1.00  0.00           N  
HETATM   31  C21 UNL     1       7.202   1.157   0.923  1.00  0.00           C  
HETATM   32  C22 UNL     1       8.519   0.473   1.106  1.00  0.00           C  
HETATM   33  N7  UNL     1       9.200   0.037  -0.045  1.00  0.00           N  
HETATM   34  C23 UNL     1      10.339   0.905  -0.384  1.00  0.00           C  
HETATM   35  C24 UNL     1      10.226   2.246  -0.694  1.00  0.00           C  
HETATM   36  O5  UNL     1      11.482   2.720  -1.223  1.00  0.00           O  
HETATM   37  O6  UNL     1       9.436   3.290  -0.698  1.00  0.00           O  
HETATM   38  C25 UNL     1       9.915  -1.229   0.330  1.00  0.00           C  
HETATM   39  C26 UNL     1       9.099  -2.332   0.725  1.00  0.00           C  
HETATM   40  O7  UNL     1       7.864  -2.321   0.735  1.00  0.00           O  
HETATM   41  O8  UNL     1       9.684  -3.557   1.143  1.00  0.00           O  
HETATM   42  C27 UNL     1       6.406   0.666  -1.182  1.00  0.00           C  
HETATM   43  C28 UNL     1       5.877  -0.226  -2.193  1.00  0.00           C  
HETATM   44  O9  UNL     1       5.198   0.086  -3.182  1.00  0.00           O  
HETATM   45  O10 UNL     1       6.214  -1.599  -1.995  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.642  -1.019  -1.113  1.00  0.00           C  
HETATM   47  C30 UNL     1       2.444  -2.371  -1.882  1.00  0.00           C  
HETATM   48  O11 UNL     1       1.868  -2.949  -2.525  1.00  0.00           O  
HETATM   49  O12 UNL     1       3.757  -3.097  -1.453  1.00  0.00           O  
HETATM   50  C31 UNL     1      -3.213  -0.895  -0.370  1.00  0.00           C  
HETATM   51  O13 UNL     1      -4.143  -1.821   0.063  1.00  0.00           O  
HETATM   52  O14 UNL     1      -2.002  -1.445  -0.407  1.00  0.00           O  
HETATM   53  H1  UNL     1     -10.614   1.596   0.655  1.00  0.00           H  
HETATM   54  H2  UNL     1     -10.675   2.906  -0.444  1.00  0.00           H  
HETATM   55  H3  UNL     1      -9.244   2.698   2.175  1.00  0.00           H  
HETATM   56  H4  UNL     1      -9.405   4.183   1.164  1.00  0.00           H  
HETATM   57  H5  UNL     1      -9.425   1.472  -0.912  1.00  0.00           H  
HETATM   58  H6  UNL     1      -6.801   1.735  -1.936  1.00  0.00           H  
HETATM   59  H7  UNL     1      -7.229  -0.569  -2.857  1.00  0.00           H  
HETATM   60  H8  UNL     1      -8.730   0.376  -2.931  1.00  0.00           H  
HETATM   61  H9  UNL     1     -10.630  -0.374  -1.675  1.00  0.00           H  
HETATM   62  H10 UNL     1     -11.691  -1.837  -0.007  1.00  0.00           H  
HETATM   63  H11 UNL     1     -10.857  -4.507   1.143  1.00  0.00           H  
HETATM   64  H12 UNL     1      -7.918  -3.522   0.927  1.00  0.00           H  
HETATM   65  H13 UNL     1      -6.837  -2.075  -0.754  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.916   0.238   0.864  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.608   0.458  -1.917  1.00  0.00           H  
HETATM   68  H16 UNL     1      -3.643   2.074   0.629  1.00  0.00           H  
HETATM   69  H17 UNL     1      -3.457   2.492  -1.056  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.274   2.806  -0.270  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.064   1.181  -0.904  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.658   0.325   1.462  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.755   2.040   1.883  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.541   2.430   1.288  1.00  0.00           H  
HETATM   75  H23 UNL     1       0.261   1.169   2.640  1.00  0.00           H  
HETATM   76  H24 UNL     1       1.879   0.858   0.267  1.00  0.00           H  
HETATM   77  H25 UNL     1       1.748  -2.741   0.424  1.00  0.00           H  
HETATM   78  H26 UNL     1       2.664  -2.248   1.851  1.00  0.00           H  
HETATM   79  H27 UNL     1       3.210   0.056   1.785  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.439  -1.149   1.724  1.00  0.00           H  
HETATM   81  H29 UNL     1       4.567   1.399  -0.065  1.00  0.00           H  
HETATM   82  H30 UNL     1       5.063   1.309   1.610  1.00  0.00           H  
HETATM   83  H31 UNL     1       7.316   2.081   0.383  1.00  0.00           H  
HETATM   84  H32 UNL     1       6.792   1.324   1.944  1.00  0.00           H  
HETATM   85  H33 UNL     1       9.145   1.303   1.607  1.00  0.00           H  
HETATM   86  H34 UNL     1       8.505  -0.294   1.939  1.00  0.00           H  
HETATM   87  H35 UNL     1      10.923   0.288  -1.185  1.00  0.00           H  
HETATM   88  H36 UNL     1      11.087   0.724   0.492  1.00  0.00           H  
HETATM   89  H37 UNL     1       8.586   3.463  -1.175  1.00  0.00           H  
HETATM   90  H38 UNL     1      10.517  -1.520  -0.597  1.00  0.00           H  
HETATM   91  H39 UNL     1      10.731  -0.915   1.006  1.00  0.00           H  
HETATM   92  H40 UNL     1      10.142  -4.119   0.461  1.00  0.00           H  
HETATM   93  H41 UNL     1       7.449   0.996  -1.394  1.00  0.00           H  
HETATM   94  H42 UNL     1       5.850   1.656  -1.329  1.00  0.00           H  
HETATM   95  H43 UNL     1       6.088  -1.938  -1.071  1.00  0.00           H  
HETATM   96  H44 UNL     1       1.530  -0.733  -0.986  1.00  0.00           H  
HETATM   97  H45 UNL     1       3.015  -0.332  -1.823  1.00  0.00           H  
HETATM   98  H46 UNL     1       3.856  -3.165  -0.481  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.646  -2.237   0.112  1.00  0.00           H  
CONECT    1    2   53   54
CONECT    2    3   55   56
CONECT    3    4    4    5
CONECT    5    6   57
CONECT    6    7   15   58
CONECT    7    8   59   60
CONECT    8    9    9   14
CONECT    9   10   61
CONECT   10   11   11   62
CONECT   11   12   13
CONECT   12   63
CONECT   13   14   14   64
CONECT   14   65
CONECT   15   16   16   17
CONECT   17   18   66
CONECT   18   19   50   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76
CONECT   24   25   25   26
CONECT   26   27   77   78
CONECT   27   28   46
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   42
CONECT   31   32   83   84
CONECT   32   33   85   86
CONECT   33   34   38
CONECT   34   35   87   88
CONECT   35   36   36   37
CONECT   37   89
CONECT   38   39   90   91
CONECT   39   40   40   41
CONECT   41   92
CONECT   42   43   93   94
CONECT   43   44   44   45
CONECT   45   95
CONECT   46   47   96   97
CONECT   47   48   48   49
CONECT   49   98
CONECT   50   51   51   52
CONECT   52   99
END

HMDB0256220
     RDKit          3D
Pendetide
 99 99  0  0  0  0  0  0  0  0999 V2000
  -10.6361    2.5893    0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4146    3.1173    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    2.5885    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1288    3.0123    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729    1.6825   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4056    1.0355   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547   -0.0825   -2.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6644   -1.0727   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0012   -1.0252   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6348   -1.8641   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8600   -2.7553    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320   -3.6298    1.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -2.8317    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9204   -1.9873   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.4665   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    0.0752    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161    0.4273   -0.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.3843   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.6879   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.7601   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.2874    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.3570    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.4944    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.9038    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.2432    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.8863    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.2056    0.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -0.3693    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    0.6046    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    0.2074    0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.1573    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    0.4726    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997    0.0374   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3394    0.9046   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261    2.2464   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.7203   -1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4358    3.2899   -0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154   -1.2294    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -2.3318    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -2.3212    0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -3.5566    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.6656   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -0.2263   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.0863   -3.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.5995   -1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -1.0195   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.3710   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.9491   -2.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -3.0967   -1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.8945   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428   -1.8211    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.4448   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6139    1.5958    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6749    2.9063   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2442    2.6981    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4054    4.1833    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4253    1.4721   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    1.7349   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -0.5694   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7295    0.3762   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6304   -0.3736   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6910   -1.8366   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8565   -4.5073    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -3.5216    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368   -2.0748   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164    0.2378    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.4582   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435    2.0737    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565    2.4919   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    2.8064   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.1808   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.3246    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    2.0402    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    2.4305    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    1.1688    2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.8576    0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -2.7411    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -2.2482    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.0559    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -1.1494    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.3994   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    1.3086    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    2.0807    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.3240    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.3032    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -0.2945    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    0.2879   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872    0.7242    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    3.4628   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169   -1.5200   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7309   -0.9147    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1420   -4.1190    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4494    0.9964   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.6556   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9381   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7330   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -0.3317   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -3.1652   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -2.2370    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 30 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 27 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 18 50  1  0
 50 51  2  0
 50 52  1  0
 14  8  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  5 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  9 61  1  0
 10 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 34 87  1  0
 34 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 52 99  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-6-[11-carboxy-4,7,10-tris(carboxymethyl)-2-hydroxy-1,4,7,10-tetraazaundec-1-en-1-yl]hexanoate	HMDB

Chemical Formula

C₃₁H₄₇N₇O₁₄

Average Molecular Weight

741.752

Monoisotopic Molecular Weight

741.318099221

IUPAC Name

2-[2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-6-(2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl](carboxymethyl)amino}acetamido)hexanoic acid

Traditional Name

pendetide

CAS Registry Number

Not Available

SMILES

NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)

InChI Key

ZMEWRPBAQVSBBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-8.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.09	ChemAxon
pKa (Strongest Basic)	8.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	329.77 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	177.76 m³·mol⁻¹	ChemAxon
Polarizability	73.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.948	30932474
DeepCCS	[M-H]-	247.617	30932474
DeepCCS	[M-2H]-	280.856	30932474
DeepCCS	[M+Na]+	255.812	30932474
AllCCS	[M+H]+	258.6	32859911
AllCCS	[M+H-H2O]+	258.5	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	259.1	32859911
AllCCS	[M+Na-2H]-	262.9	32859911
AllCCS	[M+HCOO]-	267.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pendetide	NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O	5748.2	Standard polar	33892256
Pendetide	NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O	3708.6	Standard non polar	33892256
Pendetide	NCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O	6310.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pendetide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57486227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pendetide

METLIN ID

Not Available

PubChem Compound

20055519

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 Pendetide (HMDB0256220)

MOL for HMDB0256220 (Pendetide)

3D MOL for HMDB0256220 (Pendetide)

3D SDF for HMDB0256220 (Pendetide)

3D-SDF for HMDB0256220 (Pendetide)

PDB for HMDB0256220 (Pendetide)

3D PDB for HMDB0256220 (Pendetide)

SMILES for HMDB0256220 (Pendetide)

INCHI for HMDB0256220 (Pendetide)

Structure for HMDB0256220 (Pendetide)

3D Structure for HMDB0256220 (Pendetide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra