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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:00:12 UTC

Update Date

2021-09-26 22:58:56 UTC

HMDB ID

HMDB0248578

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arg-Pro-Pro-Gly-Phe-Ser-Pro

Description

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

  Mrv1652309112104002D          

 54 57  0  0  0  0            999 V2000
   -1.3057   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -5.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -7.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -6.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -6.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -6.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -8.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -8.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -9.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -7.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -8.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844   -4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -5.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
  3 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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 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  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 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
M  END

HMDB0248578
     RDKit          3D
Arg-Pro-Pro-Gly-Phe-Ser-Pro
106109  0  0  0  0  0  0  0  0999 V2000
   11.5911    0.1234    3.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7552    1.0302    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    0.9929    1.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498    1.8634    2.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    1.9196    2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.2797    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.1419    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -0.7394    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.1334    0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.0220   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.1013   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.6901   -1.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    1.4344   -2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    2.8448   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    2.5991   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.0603   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    0.5561   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.4632   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.7000   -0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.9138   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -2.8970   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.3581   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.1751    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.3284    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.8474    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.8479    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.0467    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.8040   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.9507   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.1578   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -0.8139   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -0.2744   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -0.7358   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.0267   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.3633   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408   -1.6157   -4.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446   -2.4034   -4.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -1.9675   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.6762    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.0407    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.1763   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -1.0104    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760   -2.2905    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5892   -2.3107    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6880    0.0890    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577    0.5118   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782    0.7165    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0103    0.4099    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4310    1.8096    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    2.2858    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4737    1.8123    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5748    2.9093    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0699    3.8796   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193    2.8198    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    0.4106    4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -0.9127    3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502    0.1684    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    1.8267    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086    2.9812    3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253    1.3542    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8394    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.3749    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327   -0.2636    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -0.7244    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106   -0.5947    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -2.3455   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -2.7197    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    1.1721   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    1.2889   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    3.1110   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    3.5576   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    3.1421   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.7925   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    0.9893   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -1.7687   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.2240    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -3.9289   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.8354   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -3.1579   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -2.0253   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.6891    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -1.8418   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.8317   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.2117    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.8017    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -1.9151   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    0.8534   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.4433   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    0.9924   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    0.2281   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781   -1.9387   -5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -3.3650   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.5895   -3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -1.6916   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971   -0.7500    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255   -2.5123   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -3.1141    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4966   -2.2047    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554   -0.1876    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1891    0.0168    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149    2.3992    3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0188    1.7183    4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2933    1.8528    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2766    3.4026    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    1.4418   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491    3.0054   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
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 31 32  1  0
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 33 34  2  0
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 23 19  1  0
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 48100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 54106  1  0
M  END

  Mrv1652309112104002D          

 54 57  0  0  0  0            999 V2000
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   -0.7537   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -5.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -7.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -6.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -6.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -6.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -7.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -8.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -8.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -9.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -7.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -8.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844   -4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -5.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
  3 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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 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  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 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
M  END
> <DATABASE_ID>
HMDB0248578

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)

> <INCHI_KEY>
CRROPKNGCGVIOG-UHFFFAOYSA-N

> <FORMULA>
C35H52N10O9

> <MOLECULAR_WEIGHT>
756.862

> <EXACT_MASS>
756.391873294

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.68658074930386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[2-(2-{[1-(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.575852058005105

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.792625832739457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.284728963889728

> <JCHEM_PKA_STRONGEST_BASIC>
11.119105616143608

> <JCHEM_POLAR_SURFACE_AREA>
296.17999999999995

> <JCHEM_REFRACTIVITY>
192.15080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[2-(2-{[1-(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248578
     RDKit          3D
Arg-Pro-Pro-Gly-Phe-Ser-Pro
106109  0  0  0  0  0  0  0  0999 V2000
   11.5911    0.1234    3.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7552    1.0302    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    0.9929    1.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498    1.8634    2.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    1.9196    2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.2797    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.1419    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -0.7394    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.1334    0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.0220   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.1013   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.6901   -1.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    1.4344   -2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    2.8448   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    2.5991   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.0603   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    0.5561   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.4632   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.7000   -0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.9138   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -2.8970   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.3581   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.1751    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.3284    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.8474    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.8479    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.0467    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.8040   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.9507   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.1578   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -0.8139   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -0.2744   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -0.7358   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.0267   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.3633   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408   -1.6157   -4.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446   -2.4034   -4.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -1.9675   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.6762    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.0407    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.1763   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -1.0104    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760   -2.2905    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5892   -2.3107    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6880    0.0890    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577    0.5118   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782    0.7165    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0103    0.4099    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4310    1.8096    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    2.2858    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4737    1.8123    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5748    2.9093    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0699    3.8796   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193    2.8198    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    0.4106    4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -0.9127    3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502    0.1684    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    1.8267    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086    2.9812    3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253    1.3542    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8394    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.3749    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327   -0.2636    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -0.7244    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106   -0.5947    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -2.3455   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -2.7197    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    1.1721   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    1.2889   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    3.1110   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    3.5576   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    3.1421   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.7925   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    0.9893   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -1.7687   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.2240    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -3.9289   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.8354   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -3.1579   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -2.0253   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.6891    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -1.8418   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.8317   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.2117    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.8017    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -1.9151   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    0.8534   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.4433   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    0.9924   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    0.2281   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781   -1.9387   -5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -3.3650   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.5895   -3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -1.6916   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971   -0.7500    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255   -2.5123   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -3.1141    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4966   -2.2047    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554   -0.1876    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1891    0.0168    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149    2.3992    3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0188    1.7183    4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2933    1.8528    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2766    3.4026    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    1.4418   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491    3.0054   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  2  0
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 31 39  1  0
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 50104  1  0
 51105  1  0
 54106  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.437  -8.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.407  -7.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.161  -9.232   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.667  -9.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.983 -10.262   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.448  -9.786   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.663 -11.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744 -12.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.583 -13.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.924 -14.246   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.694 -12.913   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.225 -12.752   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.852 -11.345   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.130 -13.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.662 -13.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.567 -15.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.099 -14.922   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.004 -16.168   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.536 -16.007   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.441 -17.252   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.162 -14.600   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.504 -15.405   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      14.831  -5.398   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.338  -5.078   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.108  -6.412   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.077  -7.556   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.398  -9.063   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.862  -9.539   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.253 -10.093   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15                                                            
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

COMPND    HMDB0248578
HETATM    1  N1  UNL     1      11.591   0.123   3.603  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.755   1.030   2.528  1.00  0.00           C  
HETATM    3  N2  UNL     1      12.974   0.993   1.761  1.00  0.00           N  
HETATM    4  N3  UNL     1      10.850   1.863   2.227  1.00  0.00           N  
HETATM    5  C2  UNL     1       9.612   1.920   2.970  1.00  0.00           C  
HETATM    6  C3  UNL     1       8.527   1.280   2.099  1.00  0.00           C  
HETATM    7  C4  UNL     1       8.894  -0.142   1.835  1.00  0.00           C  
HETATM    8  C5  UNL     1       7.793  -0.739   0.908  1.00  0.00           C  
HETATM    9  N4  UNL     1       8.166  -2.133   0.680  1.00  0.00           N  
HETATM   10  C6  UNL     1       7.988  -0.022  -0.368  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.228  -0.101  -0.783  1.00  0.00           O  
HETATM   12  N5  UNL     1       7.103   0.690  -1.156  1.00  0.00           N  
HETATM   13  C7  UNL     1       7.690   1.434  -2.366  1.00  0.00           C  
HETATM   14  C8  UNL     1       7.279   2.845  -1.908  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.923   2.599  -1.213  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.765   1.060  -1.327  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.585   0.556  -0.743  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.641   1.463  -0.575  1.00  0.00           O  
HETATM   19  N6  UNL     1       4.148  -0.700  -0.292  1.00  0.00           N  
HETATM   20  C12 UNL     1       4.955  -1.914  -0.354  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.014  -2.897  -1.010  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.651  -2.358  -0.671  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.930  -1.175   0.269  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.790  -0.328   0.457  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.769   0.847   0.931  1.00  0.00           O  
HETATM   26  N7  UNL     1       0.520  -0.848   0.063  1.00  0.00           N  
HETATM   27  C17 UNL     1      -0.668  -0.047   0.201  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.854  -0.804  -0.354  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.709  -1.951  -0.792  1.00  0.00           O  
HETATM   30  N8  UNL     1      -3.104  -0.158  -0.360  1.00  0.00           N  
HETATM   31  C19 UNL     1      -4.324  -0.814  -0.912  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.473  -0.274  -2.296  1.00  0.00           C  
HETATM   33  C21 UNL     1      -5.600  -0.736  -3.100  1.00  0.00           C  
HETATM   34  C22 UNL     1      -6.736   0.027  -3.263  1.00  0.00           C  
HETATM   35  C23 UNL     1      -7.820  -0.363  -4.007  1.00  0.00           C  
HETATM   36  C24 UNL     1      -7.741  -1.616  -4.624  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.645  -2.403  -4.493  1.00  0.00           C  
HETATM   38  C26 UNL     1      -5.573  -1.967  -3.733  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.426  -0.676   0.019  1.00  0.00           C  
HETATM   40  O5  UNL     1      -5.197  -0.041   1.118  1.00  0.00           O  
HETATM   41  N9  UNL     1      -6.738  -1.176  -0.155  1.00  0.00           N  
HETATM   42  C28 UNL     1      -7.795  -1.010   0.857  1.00  0.00           C  
HETATM   43  C29 UNL     1      -8.576  -2.291   0.952  1.00  0.00           C  
HETATM   44  O6  UNL     1      -9.589  -2.311   1.859  1.00  0.00           O  
HETATM   45  C30 UNL     1      -8.688   0.089   0.435  1.00  0.00           C  
HETATM   46  O7  UNL     1      -8.558   0.512  -0.737  1.00  0.00           O  
HETATM   47  N10 UNL     1      -9.678   0.716   1.244  1.00  0.00           N  
HETATM   48  C31 UNL     1     -10.010   0.410   2.588  1.00  0.00           C  
HETATM   49  C32 UNL     1     -10.431   1.810   3.116  1.00  0.00           C  
HETATM   50  C33 UNL     1     -11.287   2.286   1.919  1.00  0.00           C  
HETATM   51  C34 UNL     1     -10.474   1.812   0.742  1.00  0.00           C  
HETATM   52  C35 UNL     1      -9.575   2.909   0.249  1.00  0.00           C  
HETATM   53  O8  UNL     1     -10.070   3.880  -0.340  1.00  0.00           O  
HETATM   54  O9  UNL     1      -8.219   2.820   0.461  1.00  0.00           O  
HETATM   55  H1  UNL     1      11.298   0.411   4.557  1.00  0.00           H  
HETATM   56  H2  UNL     1      11.770  -0.913   3.469  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.250   0.168   1.203  1.00  0.00           H  
HETATM   58  H4  UNL     1      13.594   1.827   1.772  1.00  0.00           H  
HETATM   59  H5  UNL     1       9.309   2.981   3.142  1.00  0.00           H  
HETATM   60  H6  UNL     1       9.625   1.354   3.910  1.00  0.00           H  
HETATM   61  H7  UNL     1       8.444   1.839   1.154  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.583   1.375   2.672  1.00  0.00           H  
HETATM   63  H9  UNL     1       9.833  -0.264   1.293  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.927  -0.724   2.762  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.811  -0.595   1.323  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.104  -2.345  -0.341  1.00  0.00           H  
HETATM   67  H13 UNL     1       7.571  -2.720   1.268  1.00  0.00           H  
HETATM   68  H14 UNL     1       7.080   1.172  -3.229  1.00  0.00           H  
HETATM   69  H15 UNL     1       8.752   1.289  -2.430  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.041   3.111  -1.135  1.00  0.00           H  
HETATM   71  H17 UNL     1       7.205   3.558  -2.726  1.00  0.00           H  
HETATM   72  H18 UNL     1       5.134   3.142  -1.721  1.00  0.00           H  
HETATM   73  H19 UNL     1       6.003   2.792  -0.124  1.00  0.00           H  
HETATM   74  H20 UNL     1       5.634   0.989  -2.510  1.00  0.00           H  
HETATM   75  H21 UNL     1       5.872  -1.769  -0.965  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.159  -2.224   0.686  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.169  -3.929  -0.612  1.00  0.00           H  
HETATM   78  H24 UNL     1       4.175  -2.835  -2.112  1.00  0.00           H  
HETATM   79  H25 UNL     1       2.095  -3.158  -0.134  1.00  0.00           H  
HETATM   80  H26 UNL     1       2.093  -2.025  -1.565  1.00  0.00           H  
HETATM   81  H27 UNL     1       3.218  -1.689   1.239  1.00  0.00           H  
HETATM   82  H28 UNL     1       0.445  -1.842  -0.336  1.00  0.00           H  
HETATM   83  H29 UNL     1      -0.573   0.832  -0.472  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.822   0.212   1.266  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.203   0.802   0.029  1.00  0.00           H  
HETATM   86  H32 UNL     1      -4.043  -1.915  -1.005  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.582   0.853  -2.166  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.550  -0.443  -2.909  1.00  0.00           H  
HETATM   89  H35 UNL     1      -6.747   0.992  -2.760  1.00  0.00           H  
HETATM   90  H36 UNL     1      -8.696   0.228  -4.135  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.578  -1.939  -5.212  1.00  0.00           H  
HETATM   92  H38 UNL     1      -6.620  -3.365  -4.978  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.717  -2.590  -3.634  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.984  -1.692  -1.008  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.397  -0.750   1.841  1.00  0.00           H  
HETATM   96  H42 UNL     1      -9.026  -2.512  -0.063  1.00  0.00           H  
HETATM   97  H43 UNL     1      -7.831  -3.114   1.105  1.00  0.00           H  
HETATM   98  H44 UNL     1     -10.497  -2.205   1.457  1.00  0.00           H  
HETATM   99  H45 UNL     1     -10.955  -0.188   2.669  1.00  0.00           H  
HETATM  100  H46 UNL     1      -9.189   0.017   3.210  1.00  0.00           H  
HETATM  101  H47 UNL     1      -9.515   2.399   3.177  1.00  0.00           H  
HETATM  102  H48 UNL     1     -11.019   1.718   4.040  1.00  0.00           H  
HETATM  103  H49 UNL     1     -12.293   1.853   1.965  1.00  0.00           H  
HETATM  104  H50 UNL     1     -11.277   3.403   1.878  1.00  0.00           H  
HETATM  105  H51 UNL     1     -11.119   1.442  -0.074  1.00  0.00           H  
HETATM  106  H52 UNL     1      -7.549   3.005  -0.274  1.00  0.00           H  
CONECT    1    2   55   56
CONECT    2    3    4    4
CONECT    3   57   58
CONECT    4    5
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   10   65
CONECT    9   66   67
CONECT   10   11   11   12
CONECT   12   13   16
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81
CONECT   24   25   25   26
CONECT   26   27   82
CONECT   27   28   83   84
CONECT   28   29   29   30
CONECT   30   31   85
CONECT   31   32   39   86
CONECT   32   33   87   88
CONECT   33   34   34   38
CONECT   34   35   89
CONECT   35   36   36   90
CONECT   36   37   91
CONECT   37   38   38   92
CONECT   38   93
CONECT   39   40   40   41
CONECT   41   42   94
CONECT   42   43   45   95
CONECT   43   44   96   97
CONECT   44   98
CONECT   45   46   46   47
CONECT   47   48   51
CONECT   48   49   99  100
CONECT   49   50  101  102
CONECT   50   51  103  104
CONECT   51   52  105
CONECT   52   53   53   54
CONECT   54  106
END

HMDB0248578
     RDKit          3D
Arg-Pro-Pro-Gly-Phe-Ser-Pro
106109  0  0  0  0  0  0  0  0999 V2000
   11.5911    0.1234    3.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7552    1.0302    2.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743    0.9929    1.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8498    1.8634    2.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    1.9196    2.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.2797    2.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.1419    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -0.7394    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.1334    0.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.0220   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.1013   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.6901   -1.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    1.4344   -2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    2.8448   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    2.5991   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.0603   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    0.5561   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    1.4632   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.7000   -0.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.9138   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -2.8970   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -2.3581   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.1751    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.3284    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.8474    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.8479    0.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.0467    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -0.8040   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -1.9507   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.1578   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -0.8139   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -0.2744   -2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -0.7358   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    0.0267   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8198   -0.3633   -4.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408   -1.6157   -4.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446   -2.4034   -4.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727   -1.9675   -3.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.6762    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.0407    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.1763   -0.1548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7952   -1.0104    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760   -2.2905    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5892   -2.3107    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6880    0.0890    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577    0.5118   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782    0.7165    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0103    0.4099    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4310    1.8096    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2874    2.2858    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4737    1.8123    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5748    2.9093    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0699    3.8796   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193    2.8198    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    0.4106    4.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -0.9127    3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502    0.1684    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    1.8267    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3086    2.9812    3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253    1.3542    3.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.8394    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.3749    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8327   -0.2636    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -0.7244    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106   -0.5947    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038   -2.3455   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709   -2.7197    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    1.1721   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    1.2889   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    3.1110   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    3.5576   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    3.1421   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.7925   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345    0.9893   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -1.7687   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.2240    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -3.9289   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.8354   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -3.1579   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -2.0253   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.6891    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -1.8418   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.8317   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.2117    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.8017    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -1.9151   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819    0.8534   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.4433   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    0.9924   -2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6962    0.2281   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781   -1.9387   -5.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -3.3650   -4.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169   -2.5895   -3.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -1.6916   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971   -0.7500    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255   -2.5123   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -3.1141    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4966   -2.2047    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554   -0.1876    2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1891    0.0168    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149    2.3992    3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0188    1.7183    4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2933    1.8528    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2766    3.4026    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1187    1.4418   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491    3.0054   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 16 12  1  0
 23 19  1  0
 38 33  1  0
 51 47  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 41 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 54106  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-ARG-pro-pro-gly-phe-ser-pro-OH acetic acid salt	HMDB

Chemical Formula

C₃₅H₅₂N₁₀O₉

Average Molecular Weight

756.862

Monoisotopic Molecular Weight

756.391873294

IUPAC Name

1-{2-[2-(2-{[1-(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-{2-[2-(2-{[1-(1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl}pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)

InChI Key

CRROPKNGCGVIOG-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
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Guanidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Alcohol
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-5.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	11.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	296.18 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	192.15 m³·mol⁻¹	ChemAxon
Polarizability	77.69 Å³	ChemAxon
Number of Rings	4	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+H]+	276.039	30932474
DeepCCS	[M-H]-	274.215	30932474
DeepCCS	[M-2H]-	307.458	30932474
DeepCCS	[M+Na]+	281.645	30932474
AllCCS	[M+H]+	259.0	32859911
AllCCS	[M+H-H2O]+	259.2	32859911
AllCCS	[M+NH4]+	258.9	32859911
AllCCS	[M+Na]+	258.8	32859911
AllCCS	[M-H]-	244.3	32859911
AllCCS	[M+Na-2H]-	247.5	32859911
AllCCS	[M+HCOO]-	251.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arg-Pro-Pro-Gly-Phe-Ser-Pro	NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O	5008.6	Standard polar	33892256
Arg-Pro-Pro-Gly-Phe-Ser-Pro	NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O	4380.9	Standard non polar	33892256
Arg-Pro-Pro-Gly-Phe-Ser-Pro	NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N1CCCC1C(O)=O	6941.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 10V, Positive-QTOF	splash10-0a4i-0000000900-a94ef04ab15066d5f934	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 20V, Positive-QTOF	splash10-0aos-3201334900-88c5b56567ab1e02ce4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 40V, Positive-QTOF	splash10-00di-9222320100-a4eec9a92bb360c10425	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 10V, Negative-QTOF	splash10-0a4i-0000000900-40033fc061eb1bbe9c08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 20V, Negative-QTOF	splash10-06tf-3100158900-93cb7d001557d1d51a2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-Pro-Pro-Gly-Phe-Ser-Pro 40V, Negative-QTOF	splash10-08fu-5412890200-ce8df48c7c68492f9768	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3432979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4223795

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 Arg-Pro-Pro-Gly-Phe-Ser-Pro (HMDB0248578)

MOL for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

3D MOL for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

3D SDF for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

3D-SDF for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

PDB for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

3D PDB for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

SMILES for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

INCHI for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

Structure for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

3D Structure for HMDB0248578 (Arg-Pro-Pro-Gly-Phe-Ser-Pro)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra