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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:59:48 UTC

Update Date

2021-09-26 23:03:44 UTC

HMDB ID

HMDB0251626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emideltide

Description

Emideltide 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 Emideltide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Emideltide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emideltide 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

  Mrv1652309112111002D          

 60 61  0  0  0  0            999 V2000
   39.0224   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0224   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3079   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3079   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5934   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8790   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1645   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1645   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4500   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7355   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0211   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0211   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3066   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5921   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5921   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1632   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1632   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4487   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4487   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7343   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7343   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0198   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3053   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3053   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8764   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1619   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4474   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4474   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0185   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3040   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5895   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1606   -6.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0185   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3040   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7368   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4513   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4513   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1658   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8803   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5947   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6810   -5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4879   -5.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9004   -5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7074   -6.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9623   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4103   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6033   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3484   -6.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1658   -5.3249    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 51 59  1  0  0  0  0
 49 60  1  0  0  0  0
M  END

HMDB0251626
     RDKit          3D
Emideltide
108109  0  0  0  0  0  0  0  0999 V2000
    7.1103   -0.3609   -2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -0.1831   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898   -1.2779   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0553   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851    0.0083   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864   -2.1635   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   -1.8602   -2.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4963   -2.3672   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151   -1.1197    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   -0.2309    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140    0.8008    1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771    0.6504    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4086    1.4341    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805    1.0444    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785   -0.1431   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503   -0.9203   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2642   -0.5534    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4550   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827   -1.6705    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5615    0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.1927    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4697    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.4722   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.9960    1.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.5263    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.8859    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4542    1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2293    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0290   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.3026   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.2086   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    2.8944   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    4.5020   -1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.1106    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.0419    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    2.3017    0.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.1622    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2442    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.4505    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.2553   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9425    0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690    0.2462   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -1.2735    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.6350    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    0.5694   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    0.8943    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    0.5074   -1.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302    0.7737   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8973   -0.2109   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2946   -1.0851    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -0.1982   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0779   -1.1648    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2514   -0.5742    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2153    0.0295   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3945    0.6088    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4360    0.5985    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4199    1.1424   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6566   -2.1904   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3951   -2.0437   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4307   -3.2293   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.1989   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -1.3762   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.3530   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    0.7793   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   -2.1984   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -3.0831   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7806   -2.7359   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   -1.2767   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -3.1903   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -2.6910    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -0.3280    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    1.6419    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681    2.3514    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4961    1.6561    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5077   -0.4317   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628   -1.8696   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    1.5474    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -0.4972    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.0711    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.3553    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -1.4151    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -2.6409    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.6116    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.3389   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    2.8096    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.0119   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    5.3353   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.2742    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    3.1289    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.7144    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.2275    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.1539    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492    1.0416    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.4430   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -1.5007    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -1.8591   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.8743   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.2492   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3901    0.8137   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3611    1.7829   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7782    0.5397   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3839   -1.7160    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7595   -1.4272    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9670    0.1885    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690   -0.7891   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6871    0.8246   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4627    1.0114   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3090   -3.4137   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 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
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 49 50  2  0
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 52 53  1  0
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 54 55  1  0
 55 56  2  0
 55 57  1  0
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 58 59  2  0
 58 60  1  0
 17  9  1  0
 17 12  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  6 66  1  0
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 10 71  1  0
 11 72  1  0
 13 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 20 77  1  0
 21 78  1  0
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 24 80  1  0
 25 81  1  0
 25 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 33 87  1  0
 36 88  1  0
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 38 90  1  0
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 38 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
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 48100  1  0
 51101  1  0
 52102  1  0
 53103  1  0
 53104  1  0
 54105  1  0
 54106  1  0
 57107  1  0
 60108  1  0
M  END

  Mrv1652309112111002D          

 60 61  0  0  0  0            999 V2000
   39.0224   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0224   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3079   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3079   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5934   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8790   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1645   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1645   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4500   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7355   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0211   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0211   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3066   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5921   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5921   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1632   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8777   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1632   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4487   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4487   -7.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7343   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7343   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0198   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3053   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3053   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5908   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8764   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1619   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4474   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4474   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -6.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0185   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3040   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5895   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1606   -6.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0185   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3040   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -4.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7368   -6.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4513   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4513   -7.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1658   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8803   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5947   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6810   -5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4879   -5.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9004   -5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7074   -6.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9623   -6.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4103   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6033   -7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3484   -6.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1658   -5.3249    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 51 59  1  0  0  0  0
 49 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251626

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)

> <INCHI_KEY>
ZRZROXNBKJAOKB-UHFFFAOYSA-N

> <FORMULA>
C35H48N10O15

> <MOLECULAR_WEIGHT>
848.824

> <EXACT_MASS>
848.330060886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.83323366327163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}acetamido)acetamido]-3-carboxypropanamido}propanamido)-3-hydroxypropanamido]acetamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-9.403979007677128

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.493109083240476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9074638992694366

> <JCHEM_PKA_STRONGEST_BASIC>
7.658346605203528

> <JCHEM_POLAR_SURFACE_AREA>
406.73999999999995

> <JCHEM_REFRACTIVITY>
199.46980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}acetamido)acetamido]-3-carboxypropanamido}propanamido)-3-hydroxypropanamido]acetamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251626
     RDKit          3D
Emideltide
108109  0  0  0  0  0  0  0  0999 V2000
    7.1103   -0.3609   -2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -0.1831   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898   -1.2779   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0553   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851    0.0083   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864   -2.1635   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   -1.8602   -2.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4963   -2.3672   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151   -1.1197    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   -0.2309    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140    0.8008    1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771    0.6504    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4086    1.4341    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805    1.0444    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785   -0.1431   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503   -0.9203   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2642   -0.5534    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4550   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827   -1.6705    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5615    0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.1927    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4697    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.4722   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.9960    1.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.5263    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.8859    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4542    1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2293    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0290   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.3026   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.2086   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    2.8944   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    4.5020   -1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.1106    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.0419    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    2.3017    0.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.1622    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2442    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.4505    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.2553   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9425    0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690    0.2462   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -1.2735    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.6350    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    0.5694   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    0.8943    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    0.5074   -1.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302    0.7737   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8973   -0.2109   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2946   -1.0851    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -0.1982   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0779   -1.1648    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2514   -0.5742    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2153    0.0295   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3945    0.6088    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4360    0.5985    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4199    1.1424   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6566   -2.1904   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3951   -2.0437   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4307   -3.2293   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.1989   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -1.3762   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.3530   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    0.7793   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   -2.1984   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -3.0831   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7806   -2.7359   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   -1.2767   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -3.1903   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -2.6910    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -0.3280    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    1.6419    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681    2.3514    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4961    1.6561    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5077   -0.4317   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628   -1.8696   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    1.5474    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -0.4972    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.0711    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.3553    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -1.4151    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -2.6409    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.6116    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.3389   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    2.8096    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.0119   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    5.3353   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.2742    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    3.1289    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.7144    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.2275    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.1539    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492    1.0416    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.4430   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -1.5007    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -1.8591   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.8743   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.2492   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3901    0.8137   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3611    1.7829   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7782    0.5397   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3839   -1.7160    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7595   -1.4272    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9670    0.1885    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690   -0.7891   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6871    0.8246   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4627    1.0114   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3090   -3.4137   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  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      72.842 -13.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.842 -12.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      71.508 -11.480   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      71.508  -9.940   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      70.174 -12.250   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      68.841 -11.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      67.507 -12.250   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      67.507 -13.790   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      66.173 -11.480   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      64.840 -12.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      63.506 -11.480   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      63.506  -9.940   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      62.172 -12.250   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      60.839 -11.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      60.839  -9.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      59.505  -9.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      58.171  -9.940   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      59.505  -7.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      59.505 -12.250   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      59.505 -13.790   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      58.171 -11.480   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      56.838 -12.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.838 -13.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      55.504 -11.480   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      55.504  -9.940   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      54.170 -12.250   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      52.837 -11.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.837  -9.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      51.503  -9.170   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      51.503 -12.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      51.503 -13.790   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      50.169 -11.480   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      48.836 -12.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      47.502 -11.480   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      47.502  -9.940   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      46.168 -12.250   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      44.835 -11.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.501 -12.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.167 -11.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.833 -12.250   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      39.500 -11.480   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      40.833 -13.790   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      44.835  -9.940   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      43.501  -9.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      46.168  -9.170   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      74.175 -11.480   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      75.509 -12.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      75.509 -13.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      76.843 -11.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      78.176 -12.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      79.510 -11.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      79.671  -9.948   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      81.177  -9.628   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      81.947 -10.962   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      83.454 -11.282   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      83.930 -12.747   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      82.899 -13.891   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      81.393 -13.571   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      80.917 -12.106   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      76.843  -9.940   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    2   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54   51                                                  
CONECT   60   49                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

COMPND    HMDB0251626
HETATM    1  C1  UNL     1       7.110  -0.361  -2.436  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.906  -0.183  -1.087  1.00  0.00           C  
HETATM    3  N1  UNL     1       8.890  -1.278  -1.055  1.00  0.00           N  
HETATM    4  C3  UNL     1      10.163  -1.055  -1.637  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.485   0.008  -2.180  1.00  0.00           O  
HETATM    6  C4  UNL     1      11.186  -2.164  -1.598  1.00  0.00           C  
HETATM    7  N2  UNL     1      12.330  -1.860  -2.394  1.00  0.00           N  
HETATM    8  C5  UNL     1      11.496  -2.367  -0.122  1.00  0.00           C  
HETATM    9  C6  UNL     1      12.015  -1.120   0.487  1.00  0.00           C  
HETATM   10  C7  UNL     1      11.244  -0.231   1.249  1.00  0.00           C  
HETATM   11  N3  UNL     1      12.014   0.801   1.617  1.00  0.00           N  
HETATM   12  C8  UNL     1      13.277   0.650   1.138  1.00  0.00           C  
HETATM   13  C9  UNL     1      14.409   1.434   1.250  1.00  0.00           C  
HETATM   14  C10 UNL     1      15.580   1.044   0.658  1.00  0.00           C  
HETATM   15  C11 UNL     1      15.579  -0.143  -0.039  1.00  0.00           C  
HETATM   16  C12 UNL     1      14.450  -0.920  -0.146  1.00  0.00           C  
HETATM   17  C13 UNL     1      13.264  -0.553   0.435  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.896  -0.455  -0.050  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.583  -1.670   0.236  1.00  0.00           O  
HETATM   20  N4  UNL     1       6.228   0.561   0.668  1.00  0.00           N  
HETATM   21  C15 UNL     1       5.212   0.193   1.635  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.121  -0.470   0.806  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.382  -0.472  -0.434  1.00  0.00           O  
HETATM   24  N5  UNL     1       2.984  -0.996   1.369  1.00  0.00           N  
HETATM   25  C17 UNL     1       1.846  -1.526   1.898  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.544  -0.886   1.411  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.477  -1.454   1.800  1.00  0.00           O  
HETATM   28  N6  UNL     1       0.604   0.229   0.608  1.00  0.00           N  
HETATM   29  C19 UNL     1      -0.403   1.029  -0.044  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.176   2.303  -0.515  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.670   3.209  -1.280  1.00  0.00           C  
HETATM   32  O5  UNL     1      -1.771   2.894  -1.744  1.00  0.00           O  
HETATM   33  O6  UNL     1      -0.189   4.502  -1.489  1.00  0.00           O  
HETATM   34  C22 UNL     1      -1.689   1.111   0.678  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.226   0.042   1.091  1.00  0.00           O  
HETATM   36  N7  UNL     1      -2.374   2.302   0.941  1.00  0.00           N  
HETATM   37  C23 UNL     1      -3.690   2.162   1.640  1.00  0.00           C  
HETATM   38  C24 UNL     1      -3.482   1.244   2.845  1.00  0.00           C  
HETATM   39  C25 UNL     1      -4.524   1.451   0.662  1.00  0.00           C  
HETATM   40  O8  UNL     1      -4.092   1.255  -0.545  1.00  0.00           O  
HETATM   41  N8  UNL     1      -5.816   0.943   0.979  1.00  0.00           N  
HETATM   42  C26 UNL     1      -6.569   0.246  -0.063  1.00  0.00           C  
HETATM   43  C27 UNL     1      -6.413  -1.273   0.204  1.00  0.00           C  
HETATM   44  O9  UNL     1      -5.060  -1.635   0.138  1.00  0.00           O  
HETATM   45  C28 UNL     1      -7.991   0.569  -0.007  1.00  0.00           C  
HETATM   46  O10 UNL     1      -8.610   0.894   1.037  1.00  0.00           O  
HETATM   47  N9  UNL     1      -8.716   0.507  -1.239  1.00  0.00           N  
HETATM   48  C29 UNL     1     -10.130   0.774  -1.371  1.00  0.00           C  
HETATM   49  C30 UNL     1     -10.897  -0.211  -0.597  1.00  0.00           C  
HETATM   50  O11 UNL     1     -10.295  -1.085   0.075  1.00  0.00           O  
HETATM   51  N10 UNL     1     -12.322  -0.198  -0.594  1.00  0.00           N  
HETATM   52  C31 UNL     1     -13.078  -1.165   0.157  1.00  0.00           C  
HETATM   53  C32 UNL     1     -14.251  -0.574   0.870  1.00  0.00           C  
HETATM   54  C33 UNL     1     -15.215   0.029  -0.134  1.00  0.00           C  
HETATM   55  C34 UNL     1     -16.395   0.609   0.565  1.00  0.00           C  
HETATM   56  O12 UNL     1     -16.436   0.599   1.809  1.00  0.00           O  
HETATM   57  O13 UNL     1     -17.420   1.142  -0.167  1.00  0.00           O  
HETATM   58  C35 UNL     1     -13.657  -2.190  -0.800  1.00  0.00           C  
HETATM   59  O14 UNL     1     -13.395  -2.044  -2.009  1.00  0.00           O  
HETATM   60  O15 UNL     1     -14.431  -3.229  -0.361  1.00  0.00           O  
HETATM   61  H1  UNL     1       7.773  -0.199  -3.288  1.00  0.00           H  
HETATM   62  H2  UNL     1       6.688  -1.376  -2.369  1.00  0.00           H  
HETATM   63  H3  UNL     1       6.270   0.353  -2.342  1.00  0.00           H  
HETATM   64  H4  UNL     1       8.381   0.779  -1.113  1.00  0.00           H  
HETATM   65  H5  UNL     1       8.689  -2.198  -0.622  1.00  0.00           H  
HETATM   66  H6  UNL     1      10.645  -3.083  -1.927  1.00  0.00           H  
HETATM   67  H7  UNL     1      12.781  -2.736  -2.744  1.00  0.00           H  
HETATM   68  H8  UNL     1      12.127  -1.277  -3.251  1.00  0.00           H  
HETATM   69  H9  UNL     1      12.252  -3.190  -0.094  1.00  0.00           H  
HETATM   70  H10 UNL     1      10.564  -2.691   0.356  1.00  0.00           H  
HETATM   71  H11 UNL     1      10.197  -0.328   1.515  1.00  0.00           H  
HETATM   72  H12 UNL     1      11.745   1.642   2.193  1.00  0.00           H  
HETATM   73  H13 UNL     1      14.368   2.351   1.797  1.00  0.00           H  
HETATM   74  H14 UNL     1      16.496   1.656   0.732  1.00  0.00           H  
HETATM   75  H15 UNL     1      16.508  -0.432  -0.498  1.00  0.00           H  
HETATM   76  H16 UNL     1      14.463  -1.870  -0.694  1.00  0.00           H  
HETATM   77  H17 UNL     1       6.452   1.547   0.506  1.00  0.00           H  
HETATM   78  H18 UNL     1       5.645  -0.497   2.356  1.00  0.00           H  
HETATM   79  H19 UNL     1       4.794   1.071   2.169  1.00  0.00           H  
HETATM   80  H20 UNL     1       2.546  -1.355   0.123  1.00  0.00           H  
HETATM   81  H21 UNL     1       1.732  -1.415   3.023  1.00  0.00           H  
HETATM   82  H22 UNL     1       1.669  -2.641   1.766  1.00  0.00           H  
HETATM   83  H23 UNL     1       1.616   0.612   0.386  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.716   0.339  -0.938  1.00  0.00           H  
HETATM   85  H25 UNL     1       0.617   2.810   0.395  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.089   2.012  -1.139  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.510   5.335  -1.057  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.113   3.274   0.755  1.00  0.00           H  
HETATM   89  H29 UNL     1      -4.068   3.129   1.974  1.00  0.00           H  
HETATM   90  H30 UNL     1      -4.023   1.714   3.725  1.00  0.00           H  
HETATM   91  H31 UNL     1      -3.887   0.228   2.663  1.00  0.00           H  
HETATM   92  H32 UNL     1      -2.407   1.154   3.094  1.00  0.00           H  
HETATM   93  H33 UNL     1      -6.249   1.042   1.917  1.00  0.00           H  
HETATM   94  H34 UNL     1      -6.104   0.443  -1.060  1.00  0.00           H  
HETATM   95  H35 UNL     1      -6.846  -1.501   1.196  1.00  0.00           H  
HETATM   96  H36 UNL     1      -6.953  -1.859  -0.561  1.00  0.00           H  
HETATM   97  H37 UNL     1      -4.783  -1.874  -0.797  1.00  0.00           H  
HETATM   98  H38 UNL     1      -8.171   0.249  -2.102  1.00  0.00           H  
HETATM   99  H39 UNL     1     -10.390   0.814  -2.456  1.00  0.00           H  
HETATM  100  H40 UNL     1     -10.361   1.783  -0.896  1.00  0.00           H  
HETATM  101  H41 UNL     1     -12.778   0.540  -1.170  1.00  0.00           H  
HETATM  102  H42 UNL     1     -12.384  -1.716   0.840  1.00  0.00           H  
HETATM  103  H43 UNL     1     -14.759  -1.427   1.409  1.00  0.00           H  
HETATM  104  H44 UNL     1     -13.967   0.189   1.644  1.00  0.00           H  
HETATM  105  H45 UNL     1     -15.469  -0.789  -0.832  1.00  0.00           H  
HETATM  106  H46 UNL     1     -14.687   0.825  -0.684  1.00  0.00           H  
HETATM  107  H47 UNL     1     -17.463   1.011  -1.188  1.00  0.00           H  
HETATM  108  H48 UNL     1     -15.309  -3.414  -0.841  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   18   64
CONECT    3    4   65
CONECT    4    5    5    6
CONECT    6    7    8   66
CONECT    7   67   68
CONECT    8    9   69   70
CONECT    9   10   10   17
CONECT   10   11   71
CONECT   11   12   72
CONECT   12   13   13   17
CONECT   13   14   73
CONECT   14   15   15   74
CONECT   15   16   75
CONECT   16   17   17   76
CONECT   18   19   19   20
CONECT   20   21   77
CONECT   21   22   78   79
CONECT   22   23   23   24
CONECT   24   25   80
CONECT   25   26   81   82
CONECT   26   27   27   28
CONECT   28   29   83
CONECT   29   30   34   84
CONECT   30   31   85   86
CONECT   31   32   32   33
CONECT   33   87
CONECT   34   35   35   36
CONECT   36   37   88
CONECT   37   38   39   89
CONECT   38   90   91   92
CONECT   39   40   40   41
CONECT   41   42   93
CONECT   42   43   45   94
CONECT   43   44   95   96
CONECT   44   97
CONECT   45   46   46   47
CONECT   47   48   98
CONECT   48   49   99  100
CONECT   49   50   50   51
CONECT   51   52  101
CONECT   52   53   58  102
CONECT   53   54  103  104
CONECT   54   55  105  106
CONECT   55   56   56   57
CONECT   57  107
CONECT   58   59   59   60
CONECT   60  108
END

HMDB0251626
     RDKit          3D
Emideltide
108109  0  0  0  0  0  0  0  0999 V2000
    7.1103   -0.3609   -2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -0.1831   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898   -1.2779   -1.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0553   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851    0.0083   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864   -2.1635   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   -1.8602   -2.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4963   -2.3672   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151   -1.1197    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   -0.2309    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140    0.8008    1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2771    0.6504    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4086    1.4341    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805    1.0444    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5785   -0.1431   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503   -0.9203   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2642   -0.5534    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964   -0.4550   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5827   -1.6705    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.5615    0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    0.1927    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.4697    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.4722   -0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.9960    1.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.5263    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -0.8859    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.4542    1.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.2293    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0290   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.3026   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    3.2086   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    2.8944   -1.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    4.5020   -1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.1106    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    0.0419    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737    2.3017    0.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.1622    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824    1.2442    2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.4505    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    1.2553   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159    0.9425    0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5690    0.2462   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -1.2735    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.6350    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9912    0.5694   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6104    0.8943    1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7164    0.5074   -1.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302    0.7737   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8973   -0.2109   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2946   -1.0851    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -0.1982   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0779   -1.1648    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2514   -0.5742    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2153    0.0295   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3945    0.6088    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4360    0.5985    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4199    1.1424   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6566   -2.1904   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3951   -2.0437   -2.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4307   -3.2293   -0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -0.1989   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -1.3762   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.3530   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    0.7793   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   -2.1984   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -3.0831   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7806   -2.7359   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   -1.2767   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515   -3.1903   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644   -2.6910    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -0.3280    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7454    1.6419    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681    2.3514    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4961    1.6561    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5077   -0.4317   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628   -1.8696   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    1.5474    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -0.4972    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.0711    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.3553    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -1.4151    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -2.6409    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.6116    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.3389   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    2.8096    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.0119   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    5.3353   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    3.2742    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    3.1289    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    1.7144    3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.2275    2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.1539    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492    1.0416    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.4430   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -1.5007    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529   -1.8591   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.8743   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711    0.2492   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3901    0.8137   -2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3611    1.7829   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7782    0.5397   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3839   -1.7160    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7595   -1.4272    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9670    0.1885    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690   -0.7891   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6871    0.8246   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4627    1.0114   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3090   -3.4137   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 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  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  2  0
 58 60  1  0
 17  9  1  0
 17 12  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  3 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 33 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 51101  1  0
 52102  1  0
 53103  1  0
 53104  1  0
 54105  1  0
 54106  1  0
 57107  1  0
 60108  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2-{[2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-3-carboxy-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]pentanedioate	HMDB
Delta Sleep-inducing peptide	HMDB
Peptide, Delta-sleep-inducing	HMDB
Sleep-inducing peptide, Delta	HMDB
Delta Sleep peptide	HMDB
Peptide, Delta sleep-inducing	HMDB
TRP Ala gly gly asp ala ser gly glu	HMDB
Delta Sleep inducing peptide	HMDB
Delta-Sleep peptide	HMDB
TRP-Ala-gly-gly-asp-ala-ser-gly-glu	HMDB
Delta-Sleep-inducing peptide	HMDB
Delta-Sleep-inducing-peptide	HMDB
Peptide, Delta-sleep	HMDB

Chemical Formula

C₃₅H₄₈N₁₀O₁₅

Average Molecular Weight

848.824

Monoisotopic Molecular Weight

848.330060886

IUPAC Name

2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}acetamido)acetamido]-3-carboxypropanamido}propanamido)-3-hydroxypropanamido]acetamido}pentanedioic acid

Traditional Name

2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}acetamido)acetamido]-3-carboxypropanamido}propanamido)-3-hydroxypropanamido]acetamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)

InChI Key

ZRZROXNBKJAOKB-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
Glutamic acid or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Triptan
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Tricarboxylic acid or derivatives
Indole
Indole or derivatives
Aralkylamine
Benzenoid
Fatty amide
Substituted pyrrole
N-acyl-amine
Fatty acyl
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary amine
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-9.4	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	406.74 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	199.47 m³·mol⁻¹	ChemAxon
Polarizability	81.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	309.307	30932474
DeepCCS	[M+Na]+	283.109	30932474
AllCCS	[M+H]+	273.2	32859911
AllCCS	[M+H-H2O]+	273.5	32859911
AllCCS	[M+NH4]+	272.8	32859911
AllCCS	[M+Na]+	272.7	32859911
AllCCS	[M-H]-	275.3	32859911
AllCCS	[M+Na-2H]-	279.5	32859911
AllCCS	[M+HCOO]-	284.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emideltide	CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(O)=O)C(O)=O	7242.2	Standard polar	33892256
Emideltide	CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(O)=O)C(O)=O	4262.3	Standard non polar	33892256
Emideltide	CC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(O)=O)C(O)=O	7878.1	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 - Emideltide 10V, Positive-QTOF	splash10-01x1-0100003590-c4634a2367da477b0d2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emideltide 20V, Positive-QTOF	splash10-001r-0700039110-b8f68c750252355064c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emideltide 40V, Positive-QTOF	splash10-00l6-1900040000-1508e36ea207523efd06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emideltide 10V, Negative-QTOF	splash10-0002-0000001090-dc59db5b727638b96707	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emideltide 20V, Negative-QTOF	splash10-0kdj-0950214680-3807604e9a3c4758fa7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emideltide 40V, Negative-QTOF	splash10-001j-2924301000-05b69dcc915a4e63c874	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

2858251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3623358

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 Emideltide (HMDB0251626)

MOL for HMDB0251626 (Emideltide)

3D MOL for HMDB0251626 (Emideltide)

3D SDF for HMDB0251626 (Emideltide)

3D-SDF for HMDB0251626 (Emideltide)

PDB for HMDB0251626 (Emideltide)

3D PDB for HMDB0251626 (Emideltide)

SMILES for HMDB0251626 (Emideltide)

INCHI for HMDB0251626 (Emideltide)

Structure for HMDB0251626 (Emideltide)

3D Structure for HMDB0251626 (Emideltide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra