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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:33:01 UTC

Update Date

2021-09-26 23:08:14 UTC

HMDB ID

HMDB0254317

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malptll

Description

Malptll, also known as NT-1, 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 very few articles have been published on Malptll. This compound has been identified in human blood as reported by (PMID: 31557052 ). Malptll is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Malptll 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

  Mrv1652309112115332D          

 61 63  0  0  0  0            999 V2000
    1.0404   -8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -7.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -6.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -6.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -5.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -7.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073   -7.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -5.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -3.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -5.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2627   -4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758   -4.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -5.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -6.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -6.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -7.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -6.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -5.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -5.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506   -5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904   -2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -1.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8585    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -2.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -2.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309    1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1453    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1453    2.6512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598    1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 24 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0254317
     RDKit          3D
Malptll
132134  0  0  0  0  0  0  0  0999 V2000
   -7.6413    5.7635   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    4.3714   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137    3.5265    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    2.1891    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.7791   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.2632    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9851    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    2.1671    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    1.6357    4.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580    3.1974    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.0116    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -0.4017    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.3455    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -1.5590   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.6633    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.7444   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.7215   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.8537    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -3.1276    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -4.3753    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -4.9745    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -6.0662    1.7608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -6.2235    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -7.1781   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.1050   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -6.0617   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -5.1070   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -5.1734   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.8219   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.1168    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.4460    2.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.9456    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.2331    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    2.0925    2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    1.2171    2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    0.8720    1.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    0.5596    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    0.5526    2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.2485   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -0.9618   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -2.2659   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -2.7375   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -4.1130    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -5.1226   -0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    0.5079   -0.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    1.8528   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    2.7929   -0.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    2.2886   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    1.2793   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    1.8264   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    2.9412   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    3.2629   -0.9678 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8419    4.3361   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6790    5.0803   -1.8939 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0690    4.7524   -2.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    3.5337   -0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    3.3304    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -1.4564   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7184   -1.4050   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -2.7462   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.3004   -2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6773    6.0045    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2021    6.5469   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642    5.7407   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2631    4.2977   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7793    3.9878   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    1.6785    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2451    0.4315    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8737    0.2135    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8805    2.6559    3.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9555    1.3224    4.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2232    0.8064    3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2320    2.5209    4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5155    3.3837    2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341    2.8748    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0135    4.1679    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8234   -0.4862   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -2.4930   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -1.6919    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.7092    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.2350   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -3.0356    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -4.6081    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -6.7606    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -7.9991    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -7.8980   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693   -5.9905   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -4.2810   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -0.6586   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.1598   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    3.0708    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.1952    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.1030    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.6293    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    1.7890    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.2958    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    1.1367   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -1.0763   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -0.8475   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5322    2.6131   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7108    0.9859   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6516    2.5779    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61132  1  0
M  END

  Mrv1652309112115332D          

 61 63  0  0  0  0            999 V2000
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   10.2875    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254317

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H71N11O7/c1-8-61-41(60)33(23-26(2)3)52-39(58)35(43(4,5)6)53-37(56)32(24-27-25-49-29-16-10-9-15-28(27)29)51-38(57)34-19-14-22-54(34)40(59)31(17-11-12-20-44)50-36(55)30(47-7)18-13-21-48-42(45)46/h9-10,15-16,25-26,30-35,47,49H,8,11-14,17-24,44H2,1-7H3,(H,50,55)(H,51,57)(H,52,58)(H,53,56)(H4,45,46,48)

> <INCHI_KEY>
BLWANJSERJECRU-UHFFFAOYSA-N

> <FORMULA>
C43H71N11O7

> <MOLECULAR_WEIGHT>
854.111

> <EXACT_MASS>
853.55379367

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.73819323770428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[2-(2-{[1-(6-amino-2-{5-[(diaminomethylidene)amino]-2-(methylamino)pentanamido}hexanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.6076239456421417

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.304654171007346

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.896997358390491

> <JCHEM_PKA_STRONGEST_BASIC>
11.205578237611668

> <JCHEM_POLAR_SURFACE_AREA>
281.25

> <JCHEM_REFRACTIVITY>
232.18370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[2-(2-{[1-(6-amino-2-{5-[(diaminomethylidene)amino]-2-(methylamino)pentanamido}hexanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido]-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254317
     RDKit          3D
Malptll
132134  0  0  0  0  0  0  0  0999 V2000
   -7.6413    5.7635   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    4.3714   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137    3.5265    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    2.1891    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.7791   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.2632    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9851    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    2.1671    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    1.6357    4.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580    3.1974    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.0116    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -0.4017    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.3455    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -1.5590   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.6633    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2418   -1.7215   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4975   -3.1276    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.942 -15.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.262 -13.504   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.727 -13.028   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.047 -11.522   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.903 -10.491   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.512 -11.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.656 -12.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.336 -13.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.480 -14.613   0.000  0.00  0.00           C+0
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HETATM   11  N   UNK     0       5.832  -9.540   0.000  0.00  0.00           N+0
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HETATM   22  C   UNK     0      11.690  -7.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.835  -8.666   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.515 -10.173   0.000  0.00  0.00           C+0
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HETATM   30  C   UNK     0       8.455 -11.078   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.701 -10.173   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.108 -10.799   0.000  0.00  0.00           C+0
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HETATM   51  O   UNK     0      21.871  -4.291   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      20.537  -1.981   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.871  -1.211   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.871   0.329   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.204   1.099   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      23.204   2.639   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      24.538   3.409   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      24.538   4.949   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      25.872   2.639   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      19.203  -1.211   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      19.203   0.329   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   24                                                  
CONECT   33   22   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   43   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

COMPND    HMDB0254317
HETATM    1  C1  UNL     1      -7.641   5.764  -0.636  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.171   4.371  -0.887  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.614   3.526   0.127  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.944   2.189   0.084  1.00  0.00           C  
HETATM    5  O2  UNL     1      -8.704   1.779  -0.821  1.00  0.00           O  
HETATM    6  C4  UNL     1      -7.406   1.263   1.078  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.324   0.985   2.203  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.735   2.167   3.033  1.00  0.00           C  
HETATM    9  C7  UNL     1      -9.631   1.636   4.197  1.00  0.00           C  
HETATM   10  C8  UNL     1      -9.558   3.197   2.282  1.00  0.00           C  
HETATM   11  N1  UNL     1      -7.046   0.012   0.360  1.00  0.00           N  
HETATM   12  C9  UNL     1      -5.736  -0.402   0.332  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.903   0.346   0.990  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.100  -1.559  -0.329  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.766  -1.663   0.105  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.485  -1.744  -0.424  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.242  -1.721  -1.641  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.267  -1.854   0.444  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.497  -3.128   0.342  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.187  -4.375   0.647  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.300  -4.974   1.890  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.049  -6.066   1.761  1.00  0.00           N  
HETATM   23  C16 UNL     1      -2.435  -6.223   0.504  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.190  -7.178  -0.156  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.426  -7.105  -1.525  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.896  -6.062  -2.244  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.142  -5.107  -1.587  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.908  -5.173  -0.231  1.00  0.00           C  
HETATM   29  N4  UNL     1      -0.301  -0.822  -0.020  1.00  0.00           N  
HETATM   30  C22 UNL     1       0.465  -0.117   0.927  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.288  -0.446   2.148  1.00  0.00           O  
HETATM   32  C23 UNL     1       1.434   0.946   0.676  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.786   2.233   1.234  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.010   2.093   2.700  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.203   1.217   2.869  1.00  0.00           C  
HETATM   36  N5  UNL     1       2.623   0.872   1.519  1.00  0.00           N  
HETATM   37  C27 UNL     1       3.956   0.560   1.155  1.00  0.00           C  
HETATM   38  O6  UNL     1       4.836   0.553   2.047  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.335   0.248  -0.278  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.736  -0.962  -0.840  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.966  -2.266  -0.177  1.00  0.00           C  
HETATM   42  C31 UNL     1       5.368  -2.737  -0.039  1.00  0.00           C  
HETATM   43  C32 UNL     1       5.437  -4.113   0.615  1.00  0.00           C  
HETATM   44  N6  UNL     1       4.739  -5.123  -0.127  1.00  0.00           N  
HETATM   45  N7  UNL     1       5.720   0.508  -0.547  1.00  0.00           N  
HETATM   46  C33 UNL     1       6.168   1.853  -0.711  1.00  0.00           C  
HETATM   47  O7  UNL     1       5.298   2.793  -0.595  1.00  0.00           O  
HETATM   48  C34 UNL     1       7.542   2.289  -1.002  1.00  0.00           C  
HETATM   49  C35 UNL     1       8.608   1.279  -0.855  1.00  0.00           C  
HETATM   50  C36 UNL     1       9.954   1.826  -1.197  1.00  0.00           C  
HETATM   51  C37 UNL     1      10.480   2.941  -0.379  1.00  0.00           C  
HETATM   52  N8  UNL     1      11.818   3.263  -0.968  1.00  0.00           N  
HETATM   53  C38 UNL     1      11.842   4.336  -1.707  1.00  0.00           C  
HETATM   54  N9  UNL     1      10.679   5.080  -1.894  1.00  0.00           N  
HETATM   55  N10 UNL     1      13.069   4.752  -2.318  1.00  0.00           N  
HETATM   56  N11 UNL     1       7.740   3.534  -0.278  1.00  0.00           N  
HETATM   57  C39 UNL     1       7.612   3.330   1.172  1.00  0.00           C  
HETATM   58  C40 UNL     1      -5.227  -1.456  -1.844  1.00  0.00           C  
HETATM   59  C41 UNL     1      -6.718  -1.405  -2.225  1.00  0.00           C  
HETATM   60  C42 UNL     1      -4.740  -2.746  -2.442  1.00  0.00           C  
HETATM   61  C43 UNL     1      -4.516  -0.300  -2.459  1.00  0.00           C  
HETATM   62  H1  UNL     1      -7.677   6.005   0.443  1.00  0.00           H  
HETATM   63  H2  UNL     1      -8.202   6.547  -1.186  1.00  0.00           H  
HETATM   64  H3  UNL     1      -6.564   5.741  -0.946  1.00  0.00           H  
HETATM   65  H4  UNL     1      -9.263   4.298  -0.824  1.00  0.00           H  
HETATM   66  H5  UNL     1      -7.779   3.988  -1.862  1.00  0.00           H  
HETATM   67  H6  UNL     1      -6.455   1.679   1.542  1.00  0.00           H  
HETATM   68  H7  UNL     1      -9.245   0.431   1.833  1.00  0.00           H  
HETATM   69  H8  UNL     1      -7.874   0.214   2.911  1.00  0.00           H  
HETATM   70  H9  UNL     1      -7.880   2.656   3.532  1.00  0.00           H  
HETATM   71  H10 UNL     1      -8.956   1.322   4.989  1.00  0.00           H  
HETATM   72  H11 UNL     1     -10.223   0.806   3.815  1.00  0.00           H  
HETATM   73  H12 UNL     1     -10.232   2.521   4.508  1.00  0.00           H  
HETATM   74  H13 UNL     1     -10.515   3.384   2.886  1.00  0.00           H  
HETATM   75  H14 UNL     1      -9.934   2.875   1.312  1.00  0.00           H  
HETATM   76  H15 UNL     1      -9.013   4.168   2.301  1.00  0.00           H  
HETATM   77  H16 UNL     1      -7.823  -0.486  -0.070  1.00  0.00           H  
HETATM   78  H17 UNL     1      -5.643  -2.493  -0.098  1.00  0.00           H  
HETATM   79  H18 UNL     1      -3.721  -1.692   1.224  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.531  -1.709   1.501  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.037  -3.235  -0.632  1.00  0.00           H  
HETATM   82  H21 UNL     1       0.341  -3.036   1.092  1.00  0.00           H  
HETATM   83  H22 UNL     1      -0.857  -4.608   2.783  1.00  0.00           H  
HETATM   84  H23 UNL     1      -2.336  -6.761   2.523  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.602  -7.999   0.443  1.00  0.00           H  
HETATM   86  H25 UNL     1      -4.033  -7.898  -1.961  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.069  -5.990  -3.303  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.708  -4.281  -2.166  1.00  0.00           H  
HETATM   89  H28 UNL     1      -0.223  -0.659  -1.016  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.722   1.160  -0.340  1.00  0.00           H  
HETATM   91  H30 UNL     1       1.277   3.071   0.750  1.00  0.00           H  
HETATM   92  H31 UNL     1      -0.305   2.195   1.045  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.207   3.103   3.169  1.00  0.00           H  
HETATM   94  H33 UNL     1       0.119   1.629   3.191  1.00  0.00           H  
HETATM   95  H34 UNL     1       2.998   1.789   3.402  1.00  0.00           H  
HETATM   96  H35 UNL     1       2.044   0.296   3.453  1.00  0.00           H  
HETATM   97  H36 UNL     1       3.795   1.137  -0.807  1.00  0.00           H  
HETATM   98  H37 UNL     1       4.104  -1.076  -1.917  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.617  -0.847  -0.938  1.00  0.00           H  
HETATM  100  H39 UNL     1       3.397  -2.337   0.793  1.00  0.00           H  
HETATM  101  H40 UNL     1       3.440  -3.047  -0.815  1.00  0.00           H  
HETATM  102  H41 UNL     1       5.942  -2.794  -0.974  1.00  0.00           H  
HETATM  103  H42 UNL     1       5.961  -2.082   0.664  1.00  0.00           H  
HETATM  104  H43 UNL     1       4.930  -4.037   1.601  1.00  0.00           H  
HETATM  105  H44 UNL     1       6.490  -4.378   0.803  1.00  0.00           H  
HETATM  106  H45 UNL     1       4.961  -6.049   0.259  1.00  0.00           H  
HETATM  107  H46 UNL     1       5.103  -5.096  -1.123  1.00  0.00           H  
HETATM  108  H47 UNL     1       6.421  -0.238  -0.638  1.00  0.00           H  
HETATM  109  H48 UNL     1       7.532   2.613  -2.092  1.00  0.00           H  
HETATM  110  H49 UNL     1       8.406   0.465  -1.607  1.00  0.00           H  
HETATM  111  H50 UNL     1       8.603   0.844   0.178  1.00  0.00           H  
HETATM  112  H51 UNL     1      10.711   0.986  -1.123  1.00  0.00           H  
HETATM  113  H52 UNL     1       9.920   2.089  -2.287  1.00  0.00           H  
HETATM  114  H53 UNL     1       9.943   3.895  -0.407  1.00  0.00           H  
HETATM  115  H54 UNL     1      10.652   2.578   0.663  1.00  0.00           H  
HETATM  116  H55 UNL     1      10.430   5.812  -1.168  1.00  0.00           H  
HETATM  117  H56 UNL     1      10.056   4.945  -2.705  1.00  0.00           H  
HETATM  118  H57 UNL     1      13.345   4.322  -3.214  1.00  0.00           H  
HETATM  119  H58 UNL     1      13.675   5.481  -1.871  1.00  0.00           H  
HETATM  120  H59 UNL     1       7.098   4.278  -0.630  1.00  0.00           H  
HETATM  121  H60 UNL     1       8.439   3.888   1.665  1.00  0.00           H  
HETATM  122  H61 UNL     1       6.677   3.814   1.522  1.00  0.00           H  
HETATM  123  H62 UNL     1       7.684   2.255   1.421  1.00  0.00           H  
HETATM  124  H63 UNL     1      -6.745  -1.805  -3.291  1.00  0.00           H  
HETATM  125  H64 UNL     1      -7.109  -0.399  -2.301  1.00  0.00           H  
HETATM  126  H65 UNL     1      -7.246  -2.130  -1.597  1.00  0.00           H  
HETATM  127  H66 UNL     1      -4.322  -3.367  -1.626  1.00  0.00           H  
HETATM  128  H67 UNL     1      -5.652  -3.298  -2.868  1.00  0.00           H  
HETATM  129  H68 UNL     1      -4.104  -2.578  -3.307  1.00  0.00           H  
HETATM  130  H69 UNL     1      -3.927   0.324  -1.788  1.00  0.00           H  
HETATM  131  H70 UNL     1      -5.312   0.425  -2.866  1.00  0.00           H  
HETATM  132  H71 UNL     1      -3.900  -0.535  -3.350  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   67
CONECT    7    8   68   69
CONECT    8    9   10   70
CONECT    9   71   72   73
CONECT   10   74   75   76
CONECT   11   12   77
CONECT   12   13   13   14
CONECT   14   15   58   78
CONECT   15   16   79
CONECT   16   17   17   18
CONECT   18   19   29   80
CONECT   19   20   81   82
CONECT   20   21   21   28
CONECT   21   22   83
CONECT   22   23   84
CONECT   23   24   24   28
CONECT   24   25   85
CONECT   25   26   26   86
CONECT   26   27   87
CONECT   27   28   28   88
CONECT   29   30   89
CONECT   30   31   31   32
CONECT   32   33   36   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   45   97
CONECT   40   41   98   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44  104  105
CONECT   44  106  107
CONECT   45   46  108
CONECT   46   47   47   48
CONECT   48   49   56  109
CONECT   49   50  110  111
CONECT   50   51  112  113
CONECT   51   52  114  115
CONECT   52   53   53
CONECT   53   54   55
CONECT   54  116  117
CONECT   55  118  119
CONECT   56   57  120
CONECT   57  121  122  123
CONECT   58   59   60   61
CONECT   59  124  125  126
CONECT   60  127  128  129
CONECT   61  130  131  132
END

HMDB0254317
     RDKit          3D
Malptll
132134  0  0  0  0  0  0  0  0999 V2000
   -7.6413    5.7635   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1706    4.3714   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137    3.5265    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9438    2.1891    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7035    1.7791   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4063    1.2632    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236    0.9851    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    2.1671    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    1.6357    4.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580    3.1974    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.0116    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -0.4017    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.3455    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996   -1.5590   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -1.6633    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.7444   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.7215   -1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.8537    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -3.1276    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -4.3753    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -4.9745    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NT-1	HMDB
H(CH3)-Arg-lys-pro-TRP-tert-leu-leu-oet	HMDB
(Me)arg-lys-pro-TRP-tert-leu-leu-oet	HMDB
(Methyl)-arginyl-lysyl-prolyl-tryptophyl-tert-leucyl-leucine ethyl ester	HMDB
MALPTLL	MeSH

Chemical Formula

C₄₃H₇₁N₁₁O₇

Average Molecular Weight

854.111

Monoisotopic Molecular Weight

853.55379367

IUPAC Name

ethyl 2-[2-(2-{[1-(6-amino-2-{5-[(diaminomethylidene)amino]-2-(methylamino)pentanamido}hexanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido]-4-methylpentanoate

Traditional Name

ethyl 2-[2-(2-{[1-(6-amino-2-{5-[(diaminomethylidene)amino]-2-(methylamino)pentanamido}hexanoyl)pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido)-3,3-dimethylbutanamido]-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC)C(C)(C)C

InChI Identifier

InChI=1S/C43H71N11O7/c1-8-61-41(60)33(23-26(2)3)52-39(58)35(43(4,5)6)53-37(56)32(24-27-25-49-29-16-10-9-15-28(27)29)51-38(57)34-19-14-22-54(34)40(59)31(17-11-12-20-44)50-36(55)30(47-7)18-13-21-48-42(45)46/h9-10,15-16,25-26,30-35,47,49H,8,11-14,17-24,44H2,1-7H3,(H,50,55)(H,51,57)(H,52,58)(H,53,56)(H4,45,46,48)

InChI Key

BLWANJSERJECRU-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
Leucine or derivatives
Alpha-amino acid ester
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty acid ester
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Substituted pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Guanidine
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Azacycle
Monocarboxylic acid or derivatives
Carboximidamide
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Secondary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	0.61	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.25 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	232.18 m³·mol⁻¹	ChemAxon
Polarizability	92.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	314.966	30932474
DeepCCS	[M+Na]+	288.741	30932474
AllCCS	[M+H]+	290.0	32859911
AllCCS	[M+H-H2O]+	290.2	32859911
AllCCS	[M+NH4]+	289.8	32859911
AllCCS	[M+Na]+	289.7	32859911
AllCCS	[M-H]-	248.9	32859911
AllCCS	[M+Na-2H]-	254.9	32859911
AllCCS	[M+HCOO]-	261.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malptll	CCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC)C(C)(C)C	5329.5	Standard polar	33892256
Malptll	CCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC)C(C)(C)C	4666.4	Standard non polar	33892256
Malptll	CCOC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC)C(C)(C)C	6467.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 10V, Positive-QTOF	splash10-0udj-0310011590-30b7893538c52f262f28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 20V, Positive-QTOF	splash10-0gbi-4402098120-ec4733c1aa5481bdb88a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 40V, Positive-QTOF	splash10-0900-4953410000-987c3dc65237f0fb1260	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 10V, Negative-QTOF	splash10-0udl-4000001090-2fe086542f70fc03adf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 20V, Negative-QTOF	splash10-0006-9601024020-24cc63afa10f13f2a1e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malptll 40V, Negative-QTOF	splash10-0006-9200000100-2a22c96dd65ed65f3efd	2021-10-12	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

26517392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44216440

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 Malptll (HMDB0254317)

MOL for HMDB0254317 (Malptll)

3D MOL for HMDB0254317 (Malptll)

3D SDF for HMDB0254317 (Malptll)

3D-SDF for HMDB0254317 (Malptll)

PDB for HMDB0254317 (Malptll)

3D PDB for HMDB0254317 (Malptll)

SMILES for HMDB0254317 (Malptll)

INCHI for HMDB0254317 (Malptll)

Structure for HMDB0254317 (Malptll)

3D Structure for HMDB0254317 (Malptll)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra