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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:10:03 UTC

Update Date

2021-09-26 22:56:39 UTC

HMDB ID

HMDB0247154

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine

Description

5-carbamimidamido-2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2,4-dinitrophenyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)pentanoic acid belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 5-carbamimidamido-2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2,4-dinitrophenyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N2-(n2-(n-(n-(n-(n-(n2-(1-(2,4-dinitrophenyl)-l-prolyl)-l-glutaminyl)glycyl)-l-isoleucyl)-l-alanyl)glycyl)-l-glutaminyl)-d-arginine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine 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


  Mrv1652309112102102D          

 70 71  0  0  0  0            999 V2000
   29.8407   -5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6999   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9255   -4.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2919   -5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7847   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0104   -3.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8696   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3768   -4.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6024   -3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4616   -3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9688   -4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1096   -5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1944   -4.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5608   -4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7864   -4.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6456   -3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1528   -4.8405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3784   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2376   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4633   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3225   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9560   -2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5481   -2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7448   -5.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8856   -5.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9705   -4.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3369   -5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5625   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9289   -5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545   -5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5209   -5.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1129   -6.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   -4.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777   -6.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8441   -6.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2521   -6.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4183   -3.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1927   -3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3335   -4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8263   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6007   -3.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2343   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0935   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0087   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1495   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5159   -4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6567   -5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4311   -5.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0231   -5.8159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6423   -2.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4167   -2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5575   -3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0502   -2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9952   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7610   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2894   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8501   -2.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1569   -3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9735   -3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2802   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7703   -4.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9537   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6470   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0771   -5.6266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   37.8937   -5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5672   -6.2751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.4834   -2.7977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   38.3000   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1766   -2.0319    0.0000 O   0  5  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 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  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 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
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 59 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 60 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  CHG  4  65   1  67  -1  68   1  70  -1
M  END

HMDB0247154
     RDKit          3D
N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-...
131132  0  0  0  0  0  0  0  0999 V2000
    1.2512   -4.1440   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -3.1127   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.6595    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -3.5247    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.3394   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.6234   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.4889    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.5451    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.4561    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.3315    1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    0.3344    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.6680    2.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    0.3431    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.7491    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    2.4767   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    2.2073   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    3.2025   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.6520   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.4729    1.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543   -1.1673    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -1.9835    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -0.3770   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -1.1991   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566   -1.4851   -2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.9620   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9573   -0.3370   -0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1683    0.3154    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2387    1.6711   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4515    2.3138   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5551    1.6863    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8472    2.3119    0.0449 N   0  0  0  0  0  4  0  0  0  0  0  0
  -14.8702    3.4041   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9862    1.7172    0.4150 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.5015    0.3331    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2439   -0.3420    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2272   -1.6068    1.1746 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.6901   -2.6174    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9012   -1.8805    2.4055 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0188   -0.2824   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3899   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.1257   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.1905   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.5642   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    1.3048   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3379   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.0549   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.1402   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -1.2945   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -2.2784   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.0952    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.1703    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    1.3311    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.0547    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    2.6790    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    2.9534   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    3.0660    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.9772    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -1.5096    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -1.1102   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354   -1.7187   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -2.7119   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7775   -2.0901   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0686   -0.9319   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0213   -0.0209   -0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    1.1716   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222    1.7974   -1.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052    2.0314    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.4388    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -0.3053    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -2.5093    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.9010   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -5.0790   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -4.1010    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -2.1440   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -3.4490   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5264    0.0255   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9032    1.3017    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    3.3732   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.4527    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.6518   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.2113   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.8936   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.8392   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    0.7429   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    0.0695    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.0278    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8642   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    1.6496    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    3.0188    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    2.1298   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    3.8953   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6275   -1.6651    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -2.8661   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0567    1.4712   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773    2.7401   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884    1.7109    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64 65  2  3
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 26 22  1  0
 35 27  1  0
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 28100  1  0
 29101  1  0
 34102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 50111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
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 59119  1  0
 60120  1  0
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 62124  1  0
 63125  1  0
 63126  1  0
 66127  1  0
 66128  1  0
 67129  1  0
 67130  1  0
 70131  1  0
M  CHG  4  31   1  33  -1  36   1  38  -1
M  END


  Mrv1652309112102102D          

 70 71  0  0  0  0            999 V2000
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   30.1927   -3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3335   -4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8263   -3.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6007   -3.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2343   -2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0087   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1495   -3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5159   -4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6567   -5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4311   -5.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6423   -2.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5672   -6.2751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.4834   -2.7977    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   38.3000   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 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  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
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 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 60 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
M  CHG  4  65   1  67  -1  68   1  70  -1
M  END
> <DATABASE_ID>
HMDB0247154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N15O15/c1-4-20(2)33(38(64)48-21(3)34(60)46-18-31(58)49-24(11-14-30(42)57)36(62)51-25(39(65)66)7-5-15-45-40(43)44)52-32(59)19-47-35(61)23(10-13-29(41)56)50-37(63)27-8-6-16-53(27)26-12-9-22(54(67)68)17-28(26)55(69)70/h9,12,17,20-21,23-25,27,33H,4-8,10-11,13-16,18-19H2,1-3H3,(H2,41,56)(H2,42,57)(H,46,60)(H,47,61)(H,48,64)(H,49,58)(H,50,63)(H,51,62)(H,52,59)(H,65,66)(H4,43,44,45)

> <INCHI_KEY>
WEAKOQKTQAUHGL-UHFFFAOYSA-N

> <FORMULA>
C40H61N15O15

> <MOLECULAR_WEIGHT>
992.018

> <EXACT_MASS>
991.447156324

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.28104212023034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-carbamoyl-2-[2-(2-{2-[2-(4-carbamoyl-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}butanamido)acetamido]-3-methylpentanamido}propanamido)acetamido]butanamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-6.433543067429751

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.022460780534587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5070422215170587

> <JCHEM_PKA_STRONGEST_BASIC>
11.498467302701561

> <JCHEM_POLAR_SURFACE_AREA>
481.0999999999999

> <JCHEM_REFRACTIVITY>
240.54730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-carbamoyl-2-[2-(2-{2-[2-(4-carbamoyl-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}butanamido)acetamido]-3-methylpentanamido}propanamido)acetamido]butanamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247154
     RDKit          3D
N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-...
131132  0  0  0  0  0  0  0  0999 V2000
    1.2512   -4.1440   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -3.1127   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.6595    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -3.5247    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.3394   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.6234   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.4889    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.5451    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.4561    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.3315    1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    0.3344    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.6680    2.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    0.3431    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.7491    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    2.4767   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    2.2073   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    3.2025   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.6520   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.4729    1.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543   -1.1673    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -1.9835    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -0.3770   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -1.1991   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566   -1.4851   -2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.9620   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9573   -0.3370   -0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1683    0.3154    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2387    1.6711   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4515    2.3138   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5551    1.6863    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8472    2.3119    0.0449 N   0  0  0  0  0  4  0  0  0  0  0  0
  -14.8702    3.4041   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9862    1.7172    0.4150 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.5015    0.3331    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2439   -0.3420    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2272   -1.6068    1.1746 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.6901   -2.6174    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9012   -1.8805    2.4055 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0188   -0.2824   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3899   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.1257   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.1905   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.5642   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    1.3048   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3379   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.0549   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.1402   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -1.2945   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -2.2784   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.0952    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.1703    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    1.3311    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.0547    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    2.6790    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    2.9534   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    3.0660    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.9772    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -1.5096    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -1.1102   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354   -1.7187   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -2.7119   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7775   -2.0901   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0686   -0.9319   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0213   -0.0209   -0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    1.1716   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222    1.7974   -1.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052    2.0314    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.4388    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -0.3053    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -2.5093    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.9010   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -5.0790   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -4.1010    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -2.1440   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -3.4490   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.7601    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.7705    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -4.4614   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -2.9913    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.9539    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.9560   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    2.5108    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.7408    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    2.1423    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -0.1102    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    2.4441    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    1.9108    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    3.5589    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    2.1402   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5119    3.3405   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5944    3.5681   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.4900    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    0.5448   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509   -2.1700   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.7630   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882   -0.8154   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0118   -2.4879   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5264    0.0255   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296   -1.5718   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    2.1168   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4330    3.3989   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3978   -0.0552    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.5813    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.3017    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    3.3732   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.4527    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.6518   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.2113   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.8936   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.8392   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    0.7429   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    0.0695    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.0278    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8642   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    1.6496    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    3.0188    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    2.1298   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    3.8953   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -0.9393   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -0.7006   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361   -2.9807   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -3.7144   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   -1.6651    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -2.8661   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7637   -1.3514   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548   -0.4118   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567    1.4712   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773    2.7401   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884    1.7109    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641    2.7248    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807   -3.3497    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 51 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  3
 65 66  1  0
 65 67  1  0
 60 68  1  0
 68 69  2  0
 68 70  1  0
 26 22  1  0
 35 27  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  0
  6 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 13 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 17 90  1  0
 17 91  1  0
 19 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 28100  1  0
 29101  1  0
 34102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 50111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 53115  1  0
 53116  1  0
 55117  1  0
 55118  1  0
 59119  1  0
 60120  1  0
 61121  1  0
 61122  1  0
 62123  1  0
 62124  1  0
 63125  1  0
 63126  1  0
 66127  1  0
 66128  1  0
 67129  1  0
 67130  1  0
 70131  1  0
M  CHG  4  31   1  33  -1  36   1  38  -1
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      55.703 -10.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      55.440  -9.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.994  -8.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.812  -9.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.732  -7.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.286  -6.684   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      52.023  -5.166   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      51.103  -7.670   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      49.658  -7.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.395  -5.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.475  -8.125   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      48.738  -9.642   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      47.030  -7.594   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      45.847  -8.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.401  -8.049   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      44.138  -6.532   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      43.219  -9.036   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      41.773  -8.504   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.510  -6.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.065  -6.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.802  -4.939   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.985  -3.952   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      38.356  -4.407   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      40.590  -9.491   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      40.853 -11.008   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      39.145  -8.960   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      37.962  -9.946   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.517  -9.415   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.334 -10.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.888  -9.870   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      32.706 -10.856   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      31.260 -10.325   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      30.077 -11.312   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      30.997  -8.808   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      38.225 -11.463   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      37.042 -12.450   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      39.671 -11.994   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      54.914  -6.228   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      56.360  -6.759   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      56.623  -8.277   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      57.542  -5.773   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      58.988  -6.304   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      60.171  -5.318   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      59.908  -3.800   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      61.616  -5.849   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      61.879  -7.366   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      60.696  -8.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      60.959  -9.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      62.405 -10.401   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      59.776 -10.856   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      62.799  -4.863   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      64.244  -5.394   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      64.507  -6.911   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      65.427  -4.407   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      65.324  -2.871   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      66.754  -2.298   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      67.740  -3.481   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      66.920  -4.785   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      67.493  -6.214   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      69.017  -6.433   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      69.590  -7.863   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      68.638  -9.073   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      67.114  -8.854   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      66.541  -7.425   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      69.211 -10.503   0.000  0.00  0.00           N+1
HETATM   66  O   UNK     0      70.735 -10.722   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      68.259 -11.714   0.000  0.00  0.00           O-1
HETATM   68  N   UNK     0      69.969  -5.222   0.000  0.00  0.00           N+1
HETATM   69  O   UNK     0      71.493  -5.441   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      69.396  -3.793   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   62   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   60   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END

COMPND    HMDB0247154
HETATM    1  C1  UNL     1       1.251  -4.144  -0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.491  -3.113  -0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.784  -2.660   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.882  -3.525   0.324  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.884  -1.339  -0.282  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.205  -0.623  -0.075  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.923   0.489   0.874  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.603   0.545   0.916  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.495   1.456   1.697  1.00  0.00           C  
HETATM   10  N2  UNL     1      -3.809   1.332   1.645  1.00  0.00           N  
HETATM   11  C8  UNL     1      -4.690   0.334   2.105  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.166  -0.668   2.867  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.036   0.343   1.759  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.398   1.749   1.164  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.126   2.477  -0.025  1.00  0.00           C  
HETATM   16  C12 UNL     1      -7.008   2.207  -1.239  1.00  0.00           C  
HETATM   17  N3  UNL     1      -8.189   3.203  -0.980  1.00  0.00           N  
HETATM   18  O3  UNL     1      -7.179   1.652  -2.185  1.00  0.00           O  
HETATM   19  N4  UNL     1      -7.149  -0.473   1.534  1.00  0.00           N  
HETATM   20  C13 UNL     1      -8.054  -1.167   1.376  1.00  0.00           C  
HETATM   21  O4  UNL     1      -8.984  -1.983   1.308  1.00  0.00           O  
HETATM   22  C14 UNL     1      -8.725  -0.377  -0.042  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.969  -1.199  -1.116  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.957  -1.485  -2.113  1.00  0.00           C  
HETATM   25  C17 UNL     1     -10.251  -0.962  -1.658  1.00  0.00           C  
HETATM   26  N5  UNL     1      -9.957  -0.337  -0.336  1.00  0.00           N  
HETATM   27  C18 UNL     1     -11.168   0.315   0.173  1.00  0.00           C  
HETATM   28  C19 UNL     1     -11.239   1.671  -0.244  1.00  0.00           C  
HETATM   29  C20 UNL     1     -12.452   2.314  -0.147  1.00  0.00           C  
HETATM   30  C21 UNL     1     -13.555   1.686   0.293  1.00  0.00           C  
HETATM   31  N6  UNL     1     -14.847   2.312   0.045  1.00  0.00           N1+
HETATM   32  O5  UNL     1     -14.870   3.404  -0.533  1.00  0.00           O  
HETATM   33  O6  UNL     1     -15.986   1.717   0.415  1.00  0.00           O1-
HETATM   34  C22 UNL     1     -13.502   0.333   0.738  1.00  0.00           C  
HETATM   35  C23 UNL     1     -12.244  -0.342   0.666  1.00  0.00           C  
HETATM   36  N7  UNL     1     -12.227  -1.607   1.175  1.00  0.00           N1+
HETATM   37  O7  UNL     1     -11.690  -2.617   0.673  1.00  0.00           O  
HETATM   38  O8  UNL     1     -12.901  -1.880   2.406  1.00  0.00           O1-
HETATM   39  C24 UNL     1       0.019  -0.282  -0.715  1.00  0.00           C  
HETATM   40  O9  UNL     1      -0.229   0.390  -1.767  1.00  0.00           O  
HETATM   41  N8  UNL     1       1.248   0.126  -0.038  1.00  0.00           N  
HETATM   42  C25 UNL     1       2.076   1.191  -0.325  1.00  0.00           C  
HETATM   43  C26 UNL     1       1.346   2.564  -0.117  1.00  0.00           C  
HETATM   44  C27 UNL     1       3.021   1.305  -1.602  1.00  0.00           C  
HETATM   45  O10 UNL     1       2.917   2.338  -1.964  1.00  0.00           O  
HETATM   46  N9  UNL     1       3.516   0.055  -1.597  1.00  0.00           N  
HETATM   47  C28 UNL     1       4.014  -1.140  -1.617  1.00  0.00           C  
HETATM   48  C29 UNL     1       5.303  -1.294  -0.591  1.00  0.00           C  
HETATM   49  O11 UNL     1       5.925  -2.278  -0.497  1.00  0.00           O  
HETATM   50  N10 UNL     1       5.522  -0.095   0.136  1.00  0.00           N  
HETATM   51  C30 UNL     1       6.430   0.170   1.070  1.00  0.00           C  
HETATM   52  C31 UNL     1       7.189   1.331   0.669  1.00  0.00           C  
HETATM   53  C32 UNL     1       8.066   2.055   1.715  1.00  0.00           C  
HETATM   54  C33 UNL     1       9.050   2.679   0.896  1.00  0.00           C  
HETATM   55  N11 UNL     1       8.970   2.953  -0.487  1.00  0.00           N  
HETATM   56  O12 UNL     1      10.222   3.066   1.378  1.00  0.00           O  
HETATM   57  C34 UNL     1       7.562  -0.977   1.054  1.00  0.00           C  
HETATM   58  O13 UNL     1       7.721  -1.510   2.140  1.00  0.00           O  
HETATM   59  N12 UNL     1       8.227  -1.110  -0.140  1.00  0.00           N  
HETATM   60  C35 UNL     1       9.435  -1.719  -0.270  1.00  0.00           C  
HETATM   61  C36 UNL     1      10.329  -2.712  -0.644  1.00  0.00           C  
HETATM   62  C37 UNL     1      11.777  -2.090  -0.269  1.00  0.00           C  
HETATM   63  C38 UNL     1      12.069  -0.932  -1.253  1.00  0.00           C  
HETATM   64  N13 UNL     1      13.021  -0.021  -0.379  1.00  0.00           N  
HETATM   65  C39 UNL     1      12.568   1.172  -0.506  1.00  0.00           C  
HETATM   66  N14 UNL     1      11.622   1.797  -1.178  1.00  0.00           N  
HETATM   67  N15 UNL     1      13.105   2.031   0.633  1.00  0.00           N  
HETATM   68  C40 UNL     1       9.866  -1.439   1.321  1.00  0.00           C  
HETATM   69  O14 UNL     1       9.890  -0.305   1.687  1.00  0.00           O  
HETATM   70  O15 UNL     1      10.159  -2.509   2.067  1.00  0.00           O  
HETATM   71  H1  UNL     1       2.433  -3.901  -0.324  1.00  0.00           H  
HETATM   72  H2  UNL     1       1.103  -5.079  -0.432  1.00  0.00           H  
HETATM   73  H3  UNL     1       1.259  -4.101   1.084  1.00  0.00           H  
HETATM   74  H4  UNL     1       1.012  -2.144  -0.949  1.00  0.00           H  
HETATM   75  H5  UNL     1      -0.023  -3.449  -1.570  1.00  0.00           H  
HETATM   76  H6  UNL     1      -0.258  -2.760   1.282  1.00  0.00           H  
HETATM   77  H7  UNL     1      -2.194  -3.770   1.420  1.00  0.00           H  
HETATM   78  H8  UNL     1      -1.886  -4.461  -0.294  1.00  0.00           H  
HETATM   79  H9  UNL     1      -2.880  -2.991   0.008  1.00  0.00           H  
HETATM   80  H10 UNL     1      -0.693  -0.954   1.054  1.00  0.00           H  
HETATM   81  H11 UNL     1      -2.950  -0.956  -0.661  1.00  0.00           H  
HETATM   82  H12 UNL     1      -2.149   2.511   1.045  1.00  0.00           H  
HETATM   83  H13 UNL     1      -1.888   1.741   2.590  1.00  0.00           H  
HETATM   84  H14 UNL     1      -4.356   2.142   1.125  1.00  0.00           H  
HETATM   85  H15 UNL     1      -5.553  -0.110   0.490  1.00  0.00           H  
HETATM   86  H16 UNL     1      -5.898   2.444   2.018  1.00  0.00           H  
HETATM   87  H17 UNL     1      -7.455   1.911   1.529  1.00  0.00           H  
HETATM   88  H18 UNL     1      -5.953   3.559   0.031  1.00  0.00           H  
HETATM   89  H19 UNL     1      -5.112   2.140  -0.614  1.00  0.00           H  
HETATM   90  H20 UNL     1      -8.512   3.340  -0.067  1.00  0.00           H  
HETATM   91  H21 UNL     1      -8.594   3.568  -1.862  1.00  0.00           H  
HETATM   92  H22 UNL     1      -6.410  -1.490   2.435  1.00  0.00           H  
HETATM   93  H23 UNL     1      -8.086   0.545  -0.029  1.00  0.00           H  
HETATM   94  H24 UNL     1      -7.751  -2.170  -0.562  1.00  0.00           H  
HETATM   95  H25 UNL     1      -7.056  -0.763  -1.482  1.00  0.00           H  
HETATM   96  H26 UNL     1      -8.688  -0.815  -3.064  1.00  0.00           H  
HETATM   97  H27 UNL     1      -9.012  -2.488  -2.515  1.00  0.00           H  
HETATM   98  H28 UNL     1     -10.526   0.026  -2.285  1.00  0.00           H  
HETATM   99  H29 UNL     1     -11.130  -1.572  -1.674  1.00  0.00           H  
HETATM  100  H30 UNL     1     -10.385   2.117  -0.559  1.00  0.00           H  
HETATM  101  H31 UNL     1     -12.433   3.399  -0.411  1.00  0.00           H  
HETATM  102  H32 UNL     1     -14.398  -0.055   1.095  1.00  0.00           H  
HETATM  103  H33 UNL     1       1.559  -0.581   0.790  1.00  0.00           H  
HETATM  104  H34 UNL     1       2.903   1.302   0.487  1.00  0.00           H  
HETATM  105  H35 UNL     1       2.061   3.373  -0.093  1.00  0.00           H  
HETATM  106  H36 UNL     1       1.074   2.453   1.034  1.00  0.00           H  
HETATM  107  H37 UNL     1       0.474   2.652  -0.685  1.00  0.00           H  
HETATM  108  H38 UNL     1       3.837   0.211  -2.909  1.00  0.00           H  
HETATM  109  H39 UNL     1       3.401  -1.894  -0.851  1.00  0.00           H  
HETATM  110  H40 UNL     1       4.285  -1.839  -2.390  1.00  0.00           H  
HETATM  111  H41 UNL     1       4.837   0.743  -0.069  1.00  0.00           H  
HETATM  112  H42 UNL     1       6.195   0.070   2.152  1.00  0.00           H  
HETATM  113  H43 UNL     1       6.668   2.028   0.077  1.00  0.00           H  
HETATM  114  H44 UNL     1       7.988   0.864  -0.102  1.00  0.00           H  
HETATM  115  H45 UNL     1       8.228   1.650   2.664  1.00  0.00           H  
HETATM  116  H46 UNL     1       7.319   3.019   1.911  1.00  0.00           H  
HETATM  117  H47 UNL     1       8.978   2.130  -1.193  1.00  0.00           H  
HETATM  118  H48 UNL     1       8.944   3.895  -0.951  1.00  0.00           H  
HETATM  119  H49 UNL     1       7.757  -0.939  -1.150  1.00  0.00           H  
HETATM  120  H50 UNL     1      10.086  -0.701  -0.581  1.00  0.00           H  
HETATM  121  H51 UNL     1      10.436  -2.981  -1.732  1.00  0.00           H  
HETATM  122  H52 UNL     1      10.400  -3.714  -0.055  1.00  0.00           H  
HETATM  123  H53 UNL     1      11.628  -1.665   0.688  1.00  0.00           H  
HETATM  124  H54 UNL     1      12.481  -2.866  -0.278  1.00  0.00           H  
HETATM  125  H55 UNL     1      12.764  -1.351  -1.980  1.00  0.00           H  
HETATM  126  H56 UNL     1      11.355  -0.412  -1.715  1.00  0.00           H  
HETATM  127  H57 UNL     1      11.057   1.471  -2.085  1.00  0.00           H  
HETATM  128  H58 UNL     1      11.177   2.740  -0.962  1.00  0.00           H  
HETATM  129  H59 UNL     1      12.688   1.711   1.502  1.00  0.00           H  
HETATM  130  H60 UNL     1      13.764   2.725   0.375  1.00  0.00           H  
HETATM  131  H61 UNL     1       9.481  -3.350   2.058  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    5   76
CONECT    4   77   78   79
CONECT    5    6   39   80
CONECT    6    7   81
CONECT    7    8    8    9
CONECT    9   10   82   83
CONECT   10   11   84
CONECT   11   12   12   13
CONECT   13   14   19   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   18   18
CONECT   17   90   91
CONECT   19   20   92
CONECT   20   21   21   22
CONECT   22   23   26   93
CONECT   23   24   94   95
CONECT   24   25   96   97
CONECT   25   26   98   99
CONECT   26   27
CONECT   27   28   28   35
CONECT   28   29  100
CONECT   29   30   30  101
CONECT   30   31   34
CONECT   31   32   32   33
CONECT   34   35   35  102
CONECT   35   36
CONECT   36   37   37   38
CONECT   39   40   40   41
CONECT   41   42  103
CONECT   42   43   44  104
CONECT   43  105  106  107
CONECT   44   45   45   46
CONECT   46   47  108
CONECT   47   48  109  110
CONECT   48   49   49   50
CONECT   50   51  111
CONECT   51   52   57  112
CONECT   52   53  113  114
CONECT   53   54  115  116
CONECT   54   55   56   56
CONECT   55  117  118
CONECT   57   58   58   59
CONECT   59   60  119
CONECT   60   61   68  120
CONECT   61   62  121  122
CONECT   62   63  123  124
CONECT   63   64  125  126
CONECT   64   65   65
CONECT   65   66   67
CONECT   66  127  128
CONECT   67  129  130
CONECT   68   69   69   70
CONECT   70  131
END

HMDB0247154
     RDKit          3D
N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-...
131132  0  0  0  0  0  0  0  0999 V2000
    1.2512   -4.1440   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913   -3.1127   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.6595    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -3.5247    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.3394   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.6234   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.4889    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.5451    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.4561    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.3315    1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    0.3344    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.6680    2.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    0.3431    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    1.7491    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    2.4767   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    2.2073   -1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    3.2025   -0.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.6520   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.4729    1.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0543   -1.1673    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836   -1.9835    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249   -0.3770   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -1.1991   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566   -1.4851   -2.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2513   -0.9620   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9573   -0.3370   -0.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1683    0.3154    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2387    1.6711   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4515    2.3138   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5551    1.6863    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8472    2.3119    0.0449 N   0  0  0  0  0  4  0  0  0  0  0  0
  -14.8702    3.4041   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9862    1.7172    0.4150 O   0  0  0  0  0  1  0  0  0  0  0  0
  -13.5015    0.3331    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2439   -0.3420    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2272   -1.6068    1.1746 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.6901   -2.6174    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9012   -1.8805    2.4055 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0188   -0.2824   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3899   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    0.1257   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.1905   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    2.5642   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    1.3048   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    2.3379   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.0549   -1.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.1402   -1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   -1.2945   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -2.2784   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.0952    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.1703    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    1.3311    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    2.0547    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    2.6790    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    2.9534   -0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    3.0660    1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.9772    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207   -1.5096    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -1.1102   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354   -1.7187   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   -2.7119   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7775   -2.0901   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0686   -0.9319   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0213   -0.0209   -0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    1.1716   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6222    1.7974   -1.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052    2.0314    0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -1.4388    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8904   -0.3053    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587   -2.5093    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.9010   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -5.0790   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -4.1010    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -2.1440   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -3.4490   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -2.7601    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.7705    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -4.4614   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -2.9913    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.9539    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.9560   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    2.5108    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.7408    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    2.1423    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534   -0.1102    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    2.4441    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553    1.9108    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9535    3.5589    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    2.1402   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5119    3.3405   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5944    3.5681   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -1.4900    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    0.5448   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509   -2.1700   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.7630   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882   -0.8154   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0118   -2.4879   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5264    0.0255   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296   -1.5718   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3849    2.1168   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4330    3.3989   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3978   -0.0552    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.5813    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    1.3017    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    3.3732   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.4527    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.6518   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    0.2113   -2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.8936   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.8392   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    0.7429   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    0.0695    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679    2.0278    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8642   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    1.6496    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    3.0188    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    2.1298   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    3.8953   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -0.9393   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -0.7006   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361   -2.9807   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -3.7144   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6275   -1.6651    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -2.8661   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7637   -1.3514   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548   -0.4118   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0567    1.4712   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1773    2.7401   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6884    1.7109    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641    2.7248    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807   -3.3497    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  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  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  5 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 51 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  3
 65 66  1  0
 65 67  1  0
 60 68  1  0
 68 69  2  0
 68 70  1  0
 26 22  1  0
 35 27  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  0
  6 81  1  0
  9 82  1  0
  9 83  1  0
 10 84  1  0
 13 85  1  0
 14 86  1  0
 14 87  1  0
 15 88  1  0
 15 89  1  0
 17 90  1  0
 17 91  1  0
 19 92  1  0
 22 93  1  0
 23 94  1  0
 23 95  1  0
 24 96  1  0
 24 97  1  0
 25 98  1  0
 25 99  1  0
 28100  1  0
 29101  1  0
 34102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 50111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 53115  1  0
 53116  1  0
 55117  1  0
 55118  1  0
 59119  1  0
 60120  1  0
 61121  1  0
 61122  1  0
 62123  1  0
 62124  1  0
 63125  1  0
 63126  1  0
 66127  1  0
 66128  1  0
 67129  1  0
 67130  1  0
 70131  1  0
M  CHG  4  31   1  33  -1  36   1  38  -1
M  END

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Synonyms

Value	Source
5-Carbamimidamido-2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2,4-dinitrophenyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)pentanoate	Generator
2,4-Dinitrophenyl-prolyl-glutaminyl-glycyl-isoleucyl-alanyl-glycyl-glutaminyl-arginine	MeSH
DNP-Peptide	MeSH
2,4-Dinitrophenyl-pro-GLN-gly-ile-ala-gly-GLN-D-arg	MeSH

Chemical Formula

C₄₀H₆₁N₁₅O₁₅

Average Molecular Weight

992.018

Monoisotopic Molecular Weight

991.447156324

IUPAC Name

2-{4-carbamoyl-2-[2-(2-{2-[2-(4-carbamoyl-2-{[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]formamido}butanamido)acetamido]-3-methylpentanamido}propanamido)acetamido]butanamido}-5-[(diaminomethylidene)amino]pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C40H61N15O15/c1-4-20(2)33(38(64)48-21(3)34(60)46-18-31(58)49-24(11-14-30(42)57)36(62)51-25(39(65)66)7-5-15-45-40(43)44)52-32(59)19-47-35(61)23(10-13-29(41)56)50-37(63)27-8-6-16-53(27)26-12-9-22(54(67)68)17-28(26)55(69)70/h9,12,17,20-21,23-25,27,33H,4-8,10-11,13-16,18-19H2,1-3H3,(H2,41,56)(H2,42,57)(H,46,60)(H,47,61)(H,48,64)(H,49,58)(H,50,63)(H,51,62)(H,52,59)(H,65,66)(H4,43,44,45)

InChI Key

WEAKOQKTQAUHGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Phenethylamine
Phenoxy compound
Anisole
2-arylethylamine
Phenol ether
Alkyl aryl ether
Aralkylamine
Toluene
Ether
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
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)

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	-0.61	ALOGPS
logP	-6.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	11.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	481.1 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	240.55 m³·mol⁻¹	ChemAxon
Polarizability	99.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	288.033	30932474
DeepCCS	[M-H]-	286.38	30932474
DeepCCS	[M-2H]-	320.415	30932474
DeepCCS	[M+Na]+	294.19	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

NMR Spectra

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

14907800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23316299

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 N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine (HMDB0247154)

MOL for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

3D MOL for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

3D SDF for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

3D-SDF for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

PDB for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

3D PDB for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

SMILES for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

INCHI for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

Structure for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

3D Structure for HMDB0247154 (N2-(N2-(N-(N-(N-(N-(N2-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-glutaminyl)glycyl)-L-isoleucyl)-L-alanyl)glycyl)-L-glutaminyl)-D-arginine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

NMR Spectra