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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:45 UTC

Update Date

2021-09-14 15:45:28 UTC

HMDB ID

HMDB0013019

Secondary Accession Numbers

HMDB13019

Metabolite Identification

Common Name

Neuromedin C 1-8

Description

Neuromedin C is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effect. Neurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats. This structure shows the 1-8 fragment of neuromedin c.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016482D          

 63 66  0  0  1  0            999 V2000
   11.8261  -19.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864  -20.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683  -19.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850  -18.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643  -18.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231  -18.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2816  -18.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694  -16.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918  -22.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764  -17.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570  -14.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3214  -13.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016  -16.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239  -22.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717  -18.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330  -22.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420  -23.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0607  -19.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5206  -20.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231  -18.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6147  -16.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370  -22.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875  -17.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404  -17.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197  -17.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576  -22.9116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0352  -16.8372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2107  -16.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228  -14.5307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3022  -14.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0782  -23.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7658  -20.7592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5686  -23.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889  -19.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463  -17.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558  -16.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338  -15.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6768  -21.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104  -12.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132  -15.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344  -24.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089  -22.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405  -19.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866  -16.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220  -21.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627  -23.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3988  -18.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121  -18.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124  -22.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4776  -14.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900  -16.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996  -15.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000  -20.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364  -13.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008  -12.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892  -23.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138  -24.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9438  -19.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -17.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669  -17.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790  -15.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3426  -22.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
 20  3  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
 27  8  1  6  0  0  0
  8 21  1  0  0  0  0
 26  9  1  1  0  0  0
  9 22  1  0  0  0  0
 28 10  1  6  0  0  0
 10 23  1  0  0  0  0
 29 11  1  1  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 40  1  0  0  0  0
 13 21  2  0  0  0  0
 13 45  1  0  0  0  0
 14 22  2  0  0  0  0
 14 43  1  0  0  0  0
 15 23  2  0  0  0  0
 15 44  1  0  0  0  0
 16 46  1  0  0  0  0
 16 32  1  0  0  0  0
 17 43  1  0  0  0  0
 17 47  2  0  0  0  0
 18 44  1  0  0  0  0
 18 48  2  0  0  0  0
 33 19  1  6  0  0  0
 20 35  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 50  1  0  0  0  0
 26 34  1  0  0  0  0
 27 36  1  0  0  0  0
 27 52  1  0  0  0  0
 28 37  1  0  0  0  0
 28 53  1  0  0  0  0
 29 38  1  0  0  0  0
 29 51  1  0  0  0  0
 30 41  2  0  0  0  0
 30 55  1  0  0  0  0
 31 51  1  0  0  0  0
 31 56  2  0  0  0  0
 32 57  2  0  0  0  0
 32 50  1  0  0  0  0
 33 39  1  0  0  0  0
 33 54  1  0  0  0  0
 34 42  2  0  0  0  0
 34 58  1  0  0  0  0
 35 54  1  0  0  0  0
 35 59  2  0  0  0  0
 36 49  1  0  0  0  0
 36 60  2  0  0  0  0
 37 52  1  0  0  0  0
 37 61  2  0  0  0  0
 38 53  1  0  0  0  0
 38 62  2  0  0  0  0
 39 63  2  0  0  0  0
 39 46  1  0  0  0  0
M  END

HMDB0013019
     RDKit          3D
Neuromedin C 1-8
116119  0  0  0  0  0  0  0  0999 V2000
    5.8052   -2.2227    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.9877    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.3635   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.0105   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8260   -0.7548   -1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -1.2009   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.9441    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.7639   -0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5018    0.7103   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8295    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.0831   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.2708   -1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -1.1061    0.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -2.4058    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -3.6102    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -4.2152    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -5.2790    0.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.4253   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -6.3699   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -6.2856   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -5.2551   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -4.3291   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -4.3776    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.9879    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.1193    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    1.0081    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211    0.2839    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2815   -0.9829    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -1.4469    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622   -0.9351    2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -1.7548    3.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707   -2.7938    3.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -2.6223    2.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086    1.4794    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172    2.3886   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    2.0635   -1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    3.6124    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7132    4.7551    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    4.5367    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    5.0283    2.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    3.8185    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2835    4.0644   -1.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    4.5052   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    4.5350   -2.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4712    4.9379   -3.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201    5.3589   -4.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.2823   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.3669   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.5754   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.9490   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    2.1287    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    3.3562    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    1.1358    0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4608    1.5202    0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2891    1.2057   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052    1.5641   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2626    2.8003   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.7726   -0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8390    1.5552   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    0.8260   -0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    0.7591    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8494   -0.0884    1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2937    0.9813    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -1.4395    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -3.1649    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -2.3925   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -1.7110    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.2585   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -3.9316    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -3.9875   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -1.6098   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.1165   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.3022   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.6705   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.2331   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    1.1888   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.6799    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -0.2309    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.2795    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.5084    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.9010    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -5.9426    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -7.1494   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -7.0197   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -5.2141   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -3.5464   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -1.7408   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    0.3632   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836   -1.7781   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797   -0.9678   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -0.0233    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656   -1.5740    4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -3.6016    3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637    1.6615    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045    3.3912    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3685    5.6684    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    5.0913   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    4.8775    3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    4.2665    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327    4.0563   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0365    4.0380   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    5.6970   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3983    4.5407   -5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    5.6734   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.1608   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    2.3246    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.5646   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5037    2.5992    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    0.1171   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310    1.7641   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    3.6088   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255    3.5554   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331    1.2408   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1751   -0.6347    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1409    0.2587    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 55111  1  0
 57112  1  0
 58113  1  0
 59114  1  0
 62115  1  0
 63116  1  0
M  END


  Mrv1652303102016482D          

 63 66  0  0  1  0            999 V2000
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    6.2866  -16.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4776  -14.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3426  -22.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
 20  3  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
 27  8  1  6  0  0  0
  8 21  1  0  0  0  0
 26  9  1  1  0  0  0
  9 22  1  0  0  0  0
 28 10  1  6  0  0  0
 10 23  1  0  0  0  0
 29 11  1  1  0  0  0
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 16 32  1  0  0  0  0
 17 43  1  0  0  0  0
 17 47  2  0  0  0  0
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 33 19  1  6  0  0  0
 20 35  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
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 26 34  1  0  0  0  0
 27 36  1  0  0  0  0
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 31 51  1  0  0  0  0
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 37 52  1  0  0  0  0
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 38 62  2  0  0  0  0
 39 63  2  0  0  0  0
 39 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013019

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1

> <INCHI_KEY>
GGPOKZDOZLSFCF-CTQSJLOZSA-N

> <FORMULA>
C39H53N15O9

> <MOLECULAR_WEIGHT>
875.9332

> <EXACT_MASS>
875.415068369

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.7700428010672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-9.6089531250269

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
-1.0058279496587277

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2404886064536003

> <JCHEM_PKA_STRONGEST_BASIC>
12.806873777231669

> <JCHEM_POLAR_SURFACE_AREA>
391.03

> <JCHEM_REFRACTIVITY>
242.83740000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013019
     RDKit          3D
Neuromedin C 1-8
116119  0  0  0  0  0  0  0  0999 V2000
    5.8052   -2.2227    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.9877    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.3635   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.0105   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8260   -0.7548   -1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -1.2009   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.9441    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.7639   -0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5018    0.7103   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8295    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.0831   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.2708   -1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -1.1061    0.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -2.4058    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -3.6102    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5367   -6.2856   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -5.2551   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -4.3291   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -4.3776    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.9879    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.1193    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    1.0081    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211    0.2839    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2815   -0.9829    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3327    4.0563   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      22.075 -36.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.748 -39.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.367 -36.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.159 -35.301   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.627 -35.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.790 -33.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.726 -34.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.623 -30.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.051 -41.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.169 -32.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.773 -26.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.000 -24.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.883 -30.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.311 -41.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.667 -34.301   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.355 -42.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.785 -44.142   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.513 -35.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.505 -38.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.776 -35.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.214 -31.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.642 -42.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.003 -33.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.889 -32.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.357 -32.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.294 -42.768   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.866 -31.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.927 -31.095   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.016 -27.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.364 -26.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.591 -24.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.946 -43.056   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.096 -38.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.128 -44.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.019 -36.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.700 -32.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.517 -31.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.850 -28.655   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.930 -40.282   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      23.166 -22.819   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      17.198 -28.367   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      15.371 -45.209   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       9.163 -42.733   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      20.982 -35.809   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      11.735 -31.394   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      18.521 -40.903   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      11.317 -43.986   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      23.144 -34.570   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      17.943 -33.870   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      15.703 -42.147   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      21.425 -26.502   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      18.275 -30.808   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      21.093 -29.564   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      18.853 -37.841   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      16.121 -25.927   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.348 -24.062   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.780 -44.587   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.719 -44.921   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.428 -35.688   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.291 -33.582   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.352 -33.248   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.441 -29.277   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.173 -41.191   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   24                                                       
CONECT    7    5   25                                                       
CONECT    8   27   21                                                       
CONECT    9   26   22                                                       
CONECT   10   28   23                                                       
CONECT   11   29   30                                                       
CONECT   12   31   40                                                       
CONECT   13   21   45                                                       
CONECT   14   22   43                                                       
CONECT   15   23   44                                                       
CONECT   16   46   32                                                       
CONECT   17   43   47                                                       
CONECT   18   44   48                                                       
CONECT   19    1    2   33                                                  
CONECT   20    3   35   49                                                  
CONECT   21    8   13   24                                                  
CONECT   22    9   14   47                                                  
CONECT   23   10   15   48                                                  
CONECT   24    6   21   25                                                  
CONECT   25    7   24   45                                                  
CONECT   26    9   50   34                                                  
CONECT   27    8   36   52                                                  
CONECT   28   10   37   53                                                  
CONECT   29   11   38   51                                                  
CONECT   30   11   41   55                                                  
CONECT   31   12   51   56                                                  
CONECT   32   16   57   50                                                  
CONECT   33   19   39   54                                                  
CONECT   34   26   42   58                                                  
CONECT   35   20   54   59                                                  
CONECT   36   27   49   60                                                  
CONECT   37   28   52   61                                                  
CONECT   38   29   53   62                                                  
CONECT   39   33   63   46                                                  
CONECT   40   12                                                            
CONECT   41   30                                                            
CONECT   42   34                                                            
CONECT   43   14   17                                                       
CONECT   44   15   18                                                       
CONECT   45   13   25                                                       
CONECT   46   16   39                                                       
CONECT   47   17   22                                                       
CONECT   48   18   23                                                       
CONECT   49   20   36                                                       
CONECT   50   26   32                                                       
CONECT   51   29   31                                                       
CONECT   52   27   37                                                       
CONECT   53   28   38                                                       
CONECT   54   33   35                                                       
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

COMPND    HMDB0013019
HETATM    1  C1  UNL     1       5.805  -2.223   0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.356  -1.988   0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.889  -3.364  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.230  -1.011  -0.727  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.826  -0.755  -1.052  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.672  -1.201  -0.441  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.617  -1.944   0.559  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.343  -0.764  -0.998  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.502   0.710  -1.443  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.659  -0.830   0.021  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.048  -1.083  -0.185  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.442  -1.271  -1.339  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.984  -1.106   0.960  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.857  -2.406   1.715  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.182  -3.610   0.984  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.451  -4.215   1.067  1.00  0.00           C  
HETATM   17  N3  UNL     1      -4.467  -5.279   0.262  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.294  -5.425  -0.353  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.824  -6.370  -1.266  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.537  -6.286  -1.738  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.731  -5.255  -1.293  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.217  -4.329  -0.390  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.496  -4.378   0.105  1.00  0.00           C  
HETATM   24  N4  UNL     1      -4.325  -0.988   0.398  1.00  0.00           N  
HETATM   25  C19 UNL     1      -5.162   0.119   0.663  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.701   1.008   1.408  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.521   0.284   0.124  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.281  -0.983   0.290  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.443  -1.447   1.681  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.062  -0.935   2.889  1.00  0.00           C  
HETATM   31  N5  UNL     1      -7.444  -1.755   3.913  1.00  0.00           N  
HETATM   32  C24 UNL     1      -8.071  -2.794   3.341  1.00  0.00           C  
HETATM   33  N6  UNL     1      -8.077  -2.622   2.012  1.00  0.00           N  
HETATM   34  N7  UNL     1      -7.209   1.479   0.558  1.00  0.00           N  
HETATM   35  C25 UNL     1      -7.817   2.389  -0.329  1.00  0.00           C  
HETATM   36  O4  UNL     1      -7.712   2.064  -1.575  1.00  0.00           O  
HETATM   37  C26 UNL     1      -8.534   3.612   0.044  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.713   4.755   0.546  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.915   4.537   1.747  1.00  0.00           C  
HETATM   40  N8  UNL     1      -7.310   5.028   2.878  1.00  0.00           N  
HETATM   41  O5  UNL     1      -5.725   3.819   1.764  1.00  0.00           O  
HETATM   42  N9  UNL     1      -9.284   4.064  -1.155  1.00  0.00           N  
HETATM   43  C29 UNL     1      -8.654   4.505  -2.332  1.00  0.00           C  
HETATM   44  O6  UNL     1      -7.415   4.535  -2.417  1.00  0.00           O  
HETATM   45  C30 UNL     1      -9.471   4.938  -3.483  1.00  0.00           C  
HETATM   46  N10 UNL     1      -8.620   5.359  -4.595  1.00  0.00           N  
HETATM   47  C31 UNL     1       4.853   0.282  -0.539  1.00  0.00           C  
HETATM   48  O7  UNL     1       4.123   1.367  -0.551  1.00  0.00           O  
HETATM   49  N11 UNL     1       6.233   0.575  -0.328  1.00  0.00           N  
HETATM   50  C32 UNL     1       6.674   1.949  -0.140  1.00  0.00           C  
HETATM   51  C33 UNL     1       8.091   2.129   0.081  1.00  0.00           C  
HETATM   52  O8  UNL     1       8.465   3.356   0.253  1.00  0.00           O  
HETATM   53  N12 UNL     1       9.074   1.136   0.128  1.00  0.00           N  
HETATM   54  C34 UNL     1      10.461   1.520   0.368  1.00  0.00           C  
HETATM   55  C35 UNL     1      11.289   1.206  -0.842  1.00  0.00           C  
HETATM   56  C36 UNL     1      12.705   1.564  -0.719  1.00  0.00           C  
HETATM   57  C37 UNL     1      13.263   2.800  -1.064  1.00  0.00           C  
HETATM   58  N13 UNL     1      14.576   2.773  -0.826  1.00  0.00           N  
HETATM   59  C38 UNL     1      14.839   1.555  -0.345  1.00  0.00           C  
HETATM   60  N14 UNL     1      13.722   0.826  -0.278  1.00  0.00           N  
HETATM   61  C39 UNL     1      10.900   0.759   1.582  1.00  0.00           C  
HETATM   62  N15 UNL     1      11.849  -0.088   1.427  1.00  0.00           N  
HETATM   63  O9  UNL     1      10.294   0.981   2.790  1.00  0.00           O  
HETATM   64  H1  UNL     1       6.220  -1.439   1.479  1.00  0.00           H  
HETATM   65  H2  UNL     1       5.838  -3.165   1.457  1.00  0.00           H  
HETATM   66  H3  UNL     1       6.464  -2.393  -0.024  1.00  0.00           H  
HETATM   67  H4  UNL     1       3.779  -1.711   1.291  1.00  0.00           H  
HETATM   68  H5  UNL     1       3.308  -3.259  -0.992  1.00  0.00           H  
HETATM   69  H6  UNL     1       3.368  -3.932   0.698  1.00  0.00           H  
HETATM   70  H7  UNL     1       4.804  -3.988  -0.332  1.00  0.00           H  
HETATM   71  H8  UNL     1       4.602  -1.610  -1.607  1.00  0.00           H  
HETATM   72  H9  UNL     1       2.722  -0.116  -1.901  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.081  -1.302  -1.922  1.00  0.00           H  
HETATM   74  H11 UNL     1       0.963   0.670  -2.458  1.00  0.00           H  
HETATM   75  H12 UNL     1       1.126   1.233  -0.712  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.516   1.189  -1.515  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.356  -0.680   1.024  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.757  -0.231   1.593  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.460  -2.279   2.662  1.00  0.00           H  
HETATM   80  H17 UNL     1      -1.803  -2.508   2.122  1.00  0.00           H  
HETATM   81  H18 UNL     1      -5.290  -3.901   1.670  1.00  0.00           H  
HETATM   82  H19 UNL     1      -5.286  -5.943   0.109  1.00  0.00           H  
HETATM   83  H20 UNL     1      -3.499  -7.149  -1.574  1.00  0.00           H  
HETATM   84  H21 UNL     1      -1.162  -7.020  -2.452  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.279  -5.214  -1.687  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.576  -3.546  -0.044  1.00  0.00           H  
HETATM   87  H24 UNL     1      -4.666  -1.741  -0.213  1.00  0.00           H  
HETATM   88  H25 UNL     1      -6.390   0.363  -1.027  1.00  0.00           H  
HETATM   89  H26 UNL     1      -6.684  -1.778  -0.251  1.00  0.00           H  
HETATM   90  H27 UNL     1      -8.280  -0.968  -0.207  1.00  0.00           H  
HETATM   91  H28 UNL     1      -6.537  -0.023   3.061  1.00  0.00           H  
HETATM   92  H29 UNL     1      -7.266  -1.574   4.929  1.00  0.00           H  
HETATM   93  H30 UNL     1      -8.479  -3.602   3.928  1.00  0.00           H  
HETATM   94  H31 UNL     1      -7.264   1.661   1.575  1.00  0.00           H  
HETATM   95  H32 UNL     1      -9.304   3.391   0.811  1.00  0.00           H  
HETATM   96  H33 UNL     1      -8.369   5.668   0.739  1.00  0.00           H  
HETATM   97  H34 UNL     1      -6.970   5.091  -0.251  1.00  0.00           H  
HETATM   98  H35 UNL     1      -6.741   4.878   3.759  1.00  0.00           H  
HETATM   99  H36 UNL     1      -4.880   4.267   2.124  1.00  0.00           H  
HETATM  100  H37 UNL     1     -10.333   4.056  -1.125  1.00  0.00           H  
HETATM  101  H38 UNL     1     -10.037   4.038  -3.860  1.00  0.00           H  
HETATM  102  H39 UNL     1     -10.230   5.697  -3.219  1.00  0.00           H  
HETATM  103  H40 UNL     1      -8.398   4.541  -5.164  1.00  0.00           H  
HETATM  104  H41 UNL     1      -7.722   5.673  -4.120  1.00  0.00           H  
HETATM  105  H42 UNL     1       6.935  -0.161  -0.320  1.00  0.00           H  
HETATM  106  H43 UNL     1       6.095   2.325   0.747  1.00  0.00           H  
HETATM  107  H44 UNL     1       6.300   2.565  -1.009  1.00  0.00           H  
HETATM  108  H45 UNL     1       8.859   0.134  -0.002  1.00  0.00           H  
HETATM  109  H46 UNL     1      10.504   2.599   0.541  1.00  0.00           H  
HETATM  110  H47 UNL     1      11.156   0.117  -1.101  1.00  0.00           H  
HETATM  111  H48 UNL     1      10.831   1.764  -1.689  1.00  0.00           H  
HETATM  112  H49 UNL     1      12.648   3.609  -1.460  1.00  0.00           H  
HETATM  113  H50 UNL     1      15.225   3.555  -0.994  1.00  0.00           H  
HETATM  114  H51 UNL     1      15.833   1.241  -0.059  1.00  0.00           H  
HETATM  115  H52 UNL     1      12.175  -0.635   2.267  1.00  0.00           H  
HETATM  116  H53 UNL     1      10.141   0.259   3.462  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   67
CONECT    3   68   69   70
CONECT    4    5   47   71
CONECT    5    6   72
CONECT    6    7    7    8
CONECT    8    9   10   73
CONECT    9   74   75   76
CONECT   10   11   77
CONECT   11   12   12   13
CONECT   13   14   24   78
CONECT   14   15   79   80
CONECT   15   16   16   23
CONECT   16   17   81
CONECT   17   18   82
CONECT   18   19   19   23
CONECT   19   20   83
CONECT   20   21   21   84
CONECT   21   22   85
CONECT   22   23   23   86
CONECT   24   25   87
CONECT   25   26   26   27
CONECT   27   28   34   88
CONECT   28   29   89   90
CONECT   29   30   30   33
CONECT   30   31   91
CONECT   31   32   92
CONECT   32   33   33   93
CONECT   34   35   94
CONECT   35   36   36   37
CONECT   37   38   42   95
CONECT   38   39   96   97
CONECT   39   40   40   41
CONECT   40   98
CONECT   41   99
CONECT   42   43  100
CONECT   43   44   44   45
CONECT   45   46  101  102
CONECT   46  103  104
CONECT   47   48   48   49
CONECT   49   50  105
CONECT   50   51  106  107
CONECT   51   52   52   53
CONECT   53   54  108
CONECT   54   55   61  109
CONECT   55   56  110  111
CONECT   56   57   57   60
CONECT   57   58  112
CONECT   58   59  113
CONECT   59   60   60  114
CONECT   61   62   62   63
CONECT   62  115
CONECT   63  116
END

HMDB0013019
     RDKit          3D
Neuromedin C 1-8
116119  0  0  0  0  0  0  0  0999 V2000
    5.8052   -2.2227    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.9877    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.3635   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -1.0105   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8260   -0.7548   -1.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -1.2009   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.9441    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.7639   -0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5018    0.7103   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8295    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.0831   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.2708   -1.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -1.1061    0.9598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570   -2.4058    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -3.6102    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511   -4.2152    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -5.2790    0.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -5.4253   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -6.3699   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -6.2856   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -5.2551   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -4.3291   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -4.3776    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -0.9879    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    0.1193    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    1.0081    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211    0.2839    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2815   -0.9829    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4427   -1.4469    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622   -0.9351    2.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435   -1.7548    3.9132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707   -2.7938    3.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -2.6223    2.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086    1.4794    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172    2.3886   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    2.0635   -1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    3.6124    0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7132    4.7551    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9152    4.5367    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    5.0283    2.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248    3.8185    1.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2835    4.0644   -1.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6540    4.5052   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    4.5350   -2.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4712    4.9379   -3.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6201    5.3589   -4.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.2823   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    1.3669   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.5754   -0.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.9490   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905    2.1287    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    3.3562    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    1.1358    0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4608    1.5202    0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2891    1.2057   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052    1.5641   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2626    2.8003   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.7726   -0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8390    1.5552   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    0.8260   -0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9003    0.7591    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8494   -0.0884    1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2937    0.9813    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -1.4395    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -3.1649    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -2.3925   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -1.7110    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.2585   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -3.9316    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -3.9875   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -1.6098   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.1165   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.3022   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    0.6705   -2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.2331   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    1.1888   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.6799    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -0.2309    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.2795    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -2.5084    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -3.9010    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860   -5.9426    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -7.1494   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -7.0197   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -5.2141   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -3.5464   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -1.7408   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    0.3632   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836   -1.7781   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797   -0.9678   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -0.0233    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656   -1.5740    4.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -3.6016    3.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2637    1.6615    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045    3.3912    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3685    5.6684    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697    5.0913   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    4.8775    3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    4.2665    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327    4.0563   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0365    4.0380   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2304    5.6970   -3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3983    4.5407   -5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    5.6734   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353   -0.1608   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    2.3246    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.5646   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8593    0.1341   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5037    2.5992    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    0.1171   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310    1.7641   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    3.6088   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2255    3.5554   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331    1.2408   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1751   -0.6347    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1409    0.2587    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  3
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 54 61  1  0
 61 62  2  3
 61 63  1  0
 23 15  1  0
 33 29  1  0
 60 56  1  0
 23 18  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  6
  5 72  1  0
  8 73  1  6
  9 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 13 78  1  1
 14 79  1  0
 14 80  1  0
 16 81  1  0
 17 82  1  0
 19 83  1  0
 20 84  1  0
 21 85  1  0
 22 86  1  0
 24 87  1  0
 27 88  1  6
 28 89  1  0
 28 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 37 95  1  1
 38 96  1  0
 38 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 46104  1  0
 49105  1  0
 50106  1  0
 50107  1  0
 53108  1  0
 54109  1  1
 55110  1  0
 55111  1  0
 57112  1  0
 58113  1  0
 59114  1  0
 62115  1  0
 63116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gastrin releasing peptide (18-25)	HMDB
GRP (18-25)	HMDB
NMC1-8	HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidate	Generator

Chemical Formula

C₃₉H₅₃N₁₅O₉

Average Molecular Weight

875.9332

Monoisotopic Molecular Weight

875.415068369

IUPAC Name

(3R)-3-(2-aminoacetamido)-3-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-[({[(1R)-1-(C-hydroxycarbonimidoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanimidic acid

Traditional Name

CAS Registry Number

157623-03-5

SMILES

CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N

InChI Identifier

InChI=1S/C39H53N15O9/c1-19(2)33(39(63)46-16-32(57)50-26(34(42)58)9-22-14-43-17-47-22)54-35(59)20(3)49-36(60)27(8-21-13-45-25-7-5-4-6-24(21)25)52-37(61)28(10-23-15-44-18-48-23)53-38(62)29(11-30(41)55)51-31(56)12-40/h4-7,13-15,17-20,26-29,33,45H,8-12,16,40H2,1-3H3,(H2,41,55)(H2,42,58)(H,43,47)(H,44,48)(H,46,63)(H,49,60)(H,50,57)(H,51,56)(H,52,61)(H,53,62)(H,54,59)/t20-,26+,27-,28+,29+,33+/m0/s1

InChI Key

GGPOKZDOZLSFCF-CTQSJLOZSA-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
Histidine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
Alpha-amino acid or derivatives
3-alkylindole
N-substituted-alpha-amino acid
Indole
Indole or derivatives
Substituted pyrrole
N-acyl-amine
Fatty acyl
Benzenoid
Fatty amide
Azole
Imidazole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary aliphatic amine
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013019)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.018 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-9.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	12.81	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	391.03 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	242.84 m³·mol⁻¹	ChemAxon
Polarizability	88.77 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-2H]-	312.092	30932474
DeepCCS	[M+Na]+	286.071	30932474
AllCCS	[M+H]+	285.8	32859911
AllCCS	[M+H-H2O]+	286.1	32859911
AllCCS	[M+NH4]+	285.5	32859911
AllCCS	[M+Na]+	285.4	32859911
AllCCS	[M-H]-	272.7	32859911
AllCCS	[M+Na-2H]-	277.7	32859911
AllCCS	[M+HCOO]-	283.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.72 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7314 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	469.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	828.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	394.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1273.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	765.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	276.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	994.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	886.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	291.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neuromedin C 1-8	CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N	7099.4	Standard polar	33892256
Neuromedin C 1-8	CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N	4595.5	Standard non polar	33892256
Neuromedin C 1-8	CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CNC=N1)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)C(=O)NCC(=O)N[C@H](CC1=CNC=N1)C(O)=N	8421.8	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 - Neuromedin C 1-8 10V, Positive-QTOF	splash10-0a5l-7532258090-54c5e45a28ecfc21c62a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 20V, Positive-QTOF	splash10-01ql-9741131030-f295fb95972e98ad91dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 40V, Positive-QTOF	splash10-06s6-8931122000-a4af25f9b4240bbf5a6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 10V, Negative-QTOF	splash10-05fu-0101000390-839f156c4d389f38a2cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 20V, Negative-QTOF	splash10-0536-4324021690-07248606ba42baac787d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 40V, Negative-QTOF	splash10-0006-9212021010-c6bc4865bcadf50a73cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 10V, Positive-QTOF	splash10-01ti-0433424090-5692c34760a44c540f67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 20V, Positive-QTOF	splash10-03di-0900100000-fa6424a4903b287b5d4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 40V, Positive-QTOF	splash10-03yi-3900100000-c60502cb4d635769706c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 10V, Negative-QTOF	splash10-074i-0302120190-a9b5adce90e68ff518ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 20V, Negative-QTOF	splash10-0zfr-5412910210-0f088ad846ba8d89095e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neuromedin C 1-8 40V, Negative-QTOF	splash10-0006-9201000000-27db45772cf00d224f4c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029247

KNApSAcK ID

Not Available

Chemspider ID

30776678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481580

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

Not Available

Showing metabocard for Neuromedin C 1-8 (HMDB0013019)

MOL for HMDB0013019 (Neuromedin C 1-8)

3D MOL for HMDB0013019 (Neuromedin C 1-8)

3D SDF for HMDB0013019 (Neuromedin C 1-8)

3D-SDF for HMDB0013019 (Neuromedin C 1-8)

PDB for HMDB0013019 (Neuromedin C 1-8)

3D PDB for HMDB0013019 (Neuromedin C 1-8)

SMILES for HMDB0013019 (Neuromedin C 1-8)

INCHI for HMDB0013019 (Neuromedin C 1-8)

Structure for HMDB0013019 (Neuromedin C 1-8)

3D Structure for HMDB0013019 (Neuromedin C 1-8)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra