Hmdb loader

Showing metabocard for Neuromedin N (HMDB0013022)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:48 UTC
Update Date2021-09-14 15:44:39 UTC
HMDB IDHMDB0013022
Secondary Accession Numbers
  • HMDB13022
Metabolite Identification
Common NameNeuromedin N
DescriptionNeuromedin N 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 Neuromedin N.
Structure
Data?1582753084
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013022 (Neuromedin N)


  Mrv1652303102016482D          

 44 45  0  0  1  0            999 V2000
   13.4621  -14.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -15.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691  -16.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2261  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -21.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -14.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0611  -18.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7736  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -18.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235  -21.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9486  -16.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511  -15.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4736  -19.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -17.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -21.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -18.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -20.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -19.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130  -16.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2486  -19.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -17.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -21.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540  -16.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -20.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -21.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
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 19 26  1  0  0  0  0
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 26 33  1  6  0  0  0
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 31 37  1  0  0  0  0
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 32 44  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013022 (Neuromedin N)

HMDB0013022
     RDKit          3D
Neuromedin N
 95 96  0  0  0  0  0  0  0  0999 V2000
    5.2155    2.7673   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.0273   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9837   -3.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5528    1.5817   -4.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.2826   -2.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1157   -0.0152   -2.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.1092   -2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -1.0206   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.9166   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -2.2245   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.8535    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.0578    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -2.6606   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292   -2.6603   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -2.9232   -1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.3219    1.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -2.3128    1.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3766   -3.1338    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.7048    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -3.2099    4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -2.8597    5.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.9823    6.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.6681    7.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4920    5.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3982   -0.0184    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.7512    1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    0.5327    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4566    0.5145   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.5836   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    1.6833   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    1.6672   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0991   -0.3219   -2.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.2851    2.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4656    1.6204    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    0.7441    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.5267    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    3.8950   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    2.5733   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.6406   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.7838   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    1.5406   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.7088   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    2.5412   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.8386   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.7808   -4.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -0.8713   -3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    0.5013   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    0.4310   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -3.3255   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.7020   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3318   -2.7449    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.0668    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -3.7013   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0853    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.8208    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -3.0514    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -4.2219    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -3.9072    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -3.2719    5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -0.8564    7.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9189    2.6189    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497    2.4242   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1329    4.1331   -3.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1797    2.7900   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    3.2981   -4.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    1.9136   -5.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    3.6007   -4.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    2.9766   -5.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854   -1.2563   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    2.3045    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.6934    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4984    1.2688    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
M  END
Download

3D SDF for HMDB0013022 (Neuromedin N)


  Mrv1652303102016482D          

 44 45  0  0  1  0            999 V2000
   13.4621  -14.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -15.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691  -16.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2261  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -21.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -14.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0611  -18.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7736  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -18.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235  -21.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9486  -16.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511  -15.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4736  -19.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -17.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -21.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -18.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -20.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -19.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130  -16.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2486  -19.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -17.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -21.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540  -16.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -20.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -21.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 19  1  0  0  0  0
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  9 15  1  0  0  0  0
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 22 38  1  0  0  0  0
 23 34  1  0  0  0  0
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 24 32  1  0  0  0  0
 25 37  1  0  0  0  0
 25 29  1  1  0  0  0
 26 33  1  6  0  0  0
 26 31  1  0  0  0  0
 27 36  1  1  0  0  0
 27 30  1  0  0  0  0
 28 39  2  0  0  0  0
 28 36  1  0  0  0  0
 29 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 41  2  0  0  0  0
 30 35  1  0  0  0  0
 31 42  2  0  0  0  0
 31 37  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
NSLIVCMCAULZET-WFJLUAAKSA-N

> <FORMULA>
C32H51N5O7

> <MOLECULAR_WEIGHT>
617.7766

> <EXACT_MASS>
617.378849011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5532432565212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.5545012354109198

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.523758818892826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8129407988176123

> <JCHEM_PKA_STRONGEST_BASIC>
8.177482748176153

> <JCHEM_POLAR_SURFACE_AREA>
191.15999999999997

> <JCHEM_REFRACTIVITY>
164.84270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013022 (Neuromedin N)

HMDB0013022
     RDKit          3D
Neuromedin N
 95 96  0  0  0  0  0  0  0  0999 V2000
    5.2155    2.7673   -1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.0273   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9837   -3.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5528    1.5817   -4.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -0.2826   -2.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1157   -0.0152   -2.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -1.1092   -2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -1.0206   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925   -1.9166   -1.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -2.2245   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.8535    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -2.0578    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -2.6606   -0.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292   -2.6603   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -2.9232   -1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.3219    1.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -2.3128    1.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3766   -3.1338    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.7048    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -3.2099    4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -2.8597    5.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.9823    6.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.6681    7.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.4920    5.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -1.8402    4.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.9827    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.0184    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.7512    1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    0.5327    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4566    0.5145   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.5836   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    1.6833   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    1.6672   -1.4539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5219    2.0644   -2.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186    2.1377   -3.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5342    3.1428   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849    2.6682   -5.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    0.3441   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -0.1911   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   -0.3219   -2.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    1.2851    2.2254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4656    1.6204    2.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    0.7441    3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    0.5267    2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    3.8950   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    2.5733   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.6406   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.7838   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    1.5406   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    0.7088   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    2.5412   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.8386   -5.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.7808   -4.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -0.8713   -3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    0.5013   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    0.4310   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -3.3255   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.7020   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -0.7918    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492   -2.4695    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -2.7449    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.0668    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -3.7013   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0853    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -2.8208    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -3.0514    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -4.2219    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -3.9072    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -3.2719    5.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -0.8564    7.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.8035    6.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.4275    4.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
 40 86  1  0
 41 87  1  6
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
M  END
Download

PDB for HMDB0013022 (Neuromedin N)

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      25.129 -26.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.471 -36.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.931 -42.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.241 -43.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.117 -25.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.551 -34.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.099 -27.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.241 -35.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.022 -29.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.702 -31.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.481 -35.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.481 -38.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.021 -35.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.021 -38.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.689 -28.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.241 -40.719   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.171 -36.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.471 -42.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.593 -27.047   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.781 -35.384   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.711 -36.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.791 -36.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.401 -35.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.471 -39.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.171 -31.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.562 -28.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.551 -36.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.861 -35.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.401 -32.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.781 -38.051   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.038 -29.656   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.931 -39.385   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      20.056 -27.871   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      24.171 -34.050   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      17.241 -38.051   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      21.091 -36.718   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      23.544 -29.976   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      30.331 -36.718   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.091 -34.050   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      21.861 -32.717   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      19.551 -39.385   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.007 -30.800   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.161 -38.051   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.161 -40.719   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9   15   10                                                       
CONECT   10    9   25                                                       
CONECT   11   21   13                                                       
CONECT   12   14   21                                                       
CONECT   13   11   22                                                       
CONECT   14   12   22                                                       
CONECT   15    9   37                                                       
CONECT   16   24   18                                                       
CONECT   17   23   21                                                       
CONECT   18    3    4   16                                                  
CONECT   19    5    7   26                                                  
CONECT   20    6    8   27                                                  
CONECT   21   11   12   17                                                  
CONECT   22   13   14   38                                                  
CONECT   23   17   34   28                                                  
CONECT   24   16   35   32                                                  
CONECT   25   10   37   29                                                  
CONECT   26   19   33   31                                                  
CONECT   27   20   36   30                                                  
CONECT   28   23   39   36                                                  
CONECT   29   25   40   34                                                  
CONECT   30   27   41   35                                                  
CONECT   31   26   42   37                                                  
CONECT   32   24   43   44                                                  
CONECT   33   26                                                            
CONECT   34   23   29                                                       
CONECT   35   24   30                                                       
CONECT   36   27   28                                                       
CONECT   37   15   25   31                                                  
CONECT   38   22                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END
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3D PDB for HMDB0013022 (Neuromedin N)

COMPND    HMDB0013022
HETATM    1  C1  UNL     1       5.216   2.767  -1.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.967   2.027  -2.298  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.062   0.984  -3.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.553   1.582  -4.653  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.763  -0.283  -2.985  1.00  0.00           C  
HETATM    6  N1  UNL     1       6.116  -0.015  -2.614  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.989  -1.109  -2.041  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.718  -1.021  -2.200  1.00  0.00           O  
HETATM    9  N2  UNL     1       4.493  -1.917  -1.063  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.872  -2.224  -0.720  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.856  -1.854   0.769  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.395  -2.058   1.207  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.772  -2.661  -0.041  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.329  -2.660  -0.071  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.615  -2.923  -1.053  1.00  0.00           O  
HETATM   16  N3  UNL     1       1.619  -2.322   1.149  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.170  -2.313   1.204  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.377  -3.134   2.303  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.099  -2.705   3.647  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.293  -3.210   4.114  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.769  -2.860   5.346  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.083  -1.982   6.192  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.622  -1.668   7.431  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.101  -1.492   5.710  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.596  -1.840   4.459  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.416  -0.983   1.092  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.398  -0.018   0.917  1.00  0.00           O  
HETATM   28  N4  UNL     1      -1.799  -0.751   1.161  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.434   0.533   1.011  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.457   0.515  -0.029  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.713  -0.584  -0.575  1.00  0.00           O  
HETATM   32  N5  UNL     1      -4.131   1.683  -0.416  1.00  0.00           N  
HETATM   33  C23 UNL     1      -5.147   1.667  -1.454  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.522   2.064  -2.730  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.419   2.138  -3.915  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.534   3.143  -3.683  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.585   2.668  -5.099  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.813   0.344  -1.448  1.00  0.00           C  
HETATM   39  O6  UNL     1      -6.127  -0.191  -0.344  1.00  0.00           O  
HETATM   40  O7  UNL     1      -6.099  -0.322  -2.611  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.776   1.285   2.225  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.466   1.620   2.999  1.00  0.00           C  
HETATM   43  C31 UNL     1      -3.776   0.744   3.169  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.158   0.527   2.634  1.00  0.00           C  
HETATM   45  H1  UNL     1       5.041   3.895  -1.967  1.00  0.00           H  
HETATM   46  H2  UNL     1       5.497   2.573  -0.904  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.047   2.641  -2.669  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.202   2.784  -2.612  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.538   1.541  -1.381  1.00  0.00           H  
HETATM   50  H6  UNL     1       2.963   0.709  -3.582  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.076   2.541  -4.878  1.00  0.00           H  
HETATM   52  H8  UNL     1       4.373   0.839  -5.452  1.00  0.00           H  
HETATM   53  H9  UNL     1       5.656   1.781  -4.615  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.832  -0.871  -3.968  1.00  0.00           H  
HETATM   55  H11 UNL     1       6.190   0.501  -1.722  1.00  0.00           H  
HETATM   56  H12 UNL     1       6.657   0.431  -3.369  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.064  -3.326  -0.817  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.652  -1.702  -1.213  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.150  -0.792   0.893  1.00  0.00           H  
HETATM   60  H16 UNL     1       6.549  -2.470   1.363  1.00  0.00           H  
HETATM   61  H17 UNL     1       4.332  -2.745   2.082  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.979  -1.067   1.418  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.208  -3.701  -0.113  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.203  -2.085   1.971  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.148  -2.821   0.212  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.485  -3.051   2.314  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.170  -4.222   2.137  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.847  -3.907   3.463  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.718  -3.272   5.692  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.255  -0.856   7.505  1.00  0.00           H  
HETATM   71  H27 UNL     1      -0.671  -0.804   6.335  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.547  -1.427   4.118  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.428  -1.565   1.332  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.571   1.176   0.542  1.00  0.00           H  
HETATM   75  H31 UNL     1      -3.919   2.619   0.035  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.950   2.424  -1.101  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.726   1.284  -2.952  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.963   3.028  -2.559  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.805   1.155  -4.184  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.133   4.133  -3.390  1.00  0.00           H  
HETATM   81  H37 UNL     1      -7.180   2.790  -2.863  1.00  0.00           H  
HETATM   82  H38 UNL     1      -7.146   3.298  -4.597  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.850   1.914  -5.431  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.087   3.601  -4.708  1.00  0.00           H  
HETATM   85  H41 UNL     1      -5.313   2.977  -5.857  1.00  0.00           H  
HETATM   86  H42 UNL     1      -6.485  -1.256  -2.610  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.143   2.304   1.907  1.00  0.00           H  
HETATM   88  H44 UNL     1      -0.944   0.693   3.202  1.00  0.00           H  
HETATM   89  H45 UNL     1      -1.724   2.106   3.962  1.00  0.00           H  
HETATM   90  H46 UNL     1      -0.882   2.374   2.429  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.889   1.525   3.990  1.00  0.00           H  
HETATM   92  H48 UNL     1      -3.482  -0.216   3.647  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.922   0.562   3.485  1.00  0.00           H  
HETATM   94  H50 UNL     1      -5.288  -0.504   2.209  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.498   1.269   1.890  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4    5   50
CONECT    4   51   52   53
CONECT    5    6    7   54
CONECT    6   55   56
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63
CONECT   14   15   15   16
CONECT   16   17   64
CONECT   17   18   26   65
CONECT   18   19   66   67
CONECT   19   20   20   25
CONECT   20   21   68
CONECT   21   22   22   69
CONECT   22   23   24
CONECT   23   70
CONECT   24   25   25   71
CONECT   25   72
CONECT   26   27   27   28
CONECT   28   29   73
CONECT   29   30   41   74
CONECT   30   31   31   32
CONECT   32   33   75
CONECT   33   34   38   76
CONECT   34   35   77   78
CONECT   35   36   37   79
CONECT   36   80   81   82
CONECT   37   83   84   85
CONECT   38   39   39   40
CONECT   40   86
CONECT   41   42   43   87
CONECT   42   88   89   90
CONECT   43   44   91   92
CONECT   44   93   94   95
END
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SMILES for HMDB0013022 (Neuromedin N)

CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
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INCHI for HMDB0013022 (Neuromedin N)

InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NNHMDB
(2S)-2-{[(2R,3R)-2-{[(2S)-2-({[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoateGenerator
Chemical FormulaC32H51N5O7
Average Molecular Weight617.7766
Monoisotopic Molecular Weight617.378849011
IUPAC Name(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
Traditional Name(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
CAS Registry Number102577-25-3
SMILES
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1
InChI KeyNSLIVCMCAULZET-WFJLUAAKSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary amine
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP0.11ALOGPS
logP0.55ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.81ChemAxon
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area191.16 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity164.84 m³·mol⁻¹ChemAxon
Polarizability66.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+255.63230932474
DeepCCS[M-H]-253.90830932474
DeepCCS[M-2H]-287.94330932474
DeepCCS[M+Na]+261.96130932474
AllCCS[M+H]+248.032859911
AllCCS[M+H-H2O]+247.332859911
AllCCS[M+NH4]+248.632859911
AllCCS[M+Na]+248.832859911
AllCCS[M-H]-230.132859911
AllCCS[M+Na-2H]-233.532859911
AllCCS[M+HCOO]-237.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neuromedin NCC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O4891.7Standard polar33892256
Neuromedin NCC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O3391.6Standard non polar33892256
Neuromedin NCC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O4762.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neuromedin N,1TMS,isomer #1CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC4505.2Semi standard non polar33892256
Neuromedin N,1TMS,isomer #2CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC4382.5Semi standard non polar33892256
Neuromedin N,1TMS,isomer #3CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O4536.6Semi standard non polar33892256
Neuromedin N,1TMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4406.5Semi standard non polar33892256
Neuromedin N,1TMS,isomer #5CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4361.2Semi standard non polar33892256
Neuromedin N,1TMS,isomer #6CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC4398.3Semi standard non polar33892256
Neuromedin N,2TMS,isomer #1CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC4375.2Semi standard non polar33892256
Neuromedin N,2TMS,isomer #10CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4369.5Semi standard non polar33892256
Neuromedin N,2TMS,isomer #11CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4415.1Semi standard non polar33892256
Neuromedin N,2TMS,isomer #12CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4501.6Semi standard non polar33892256
Neuromedin N,2TMS,isomer #13CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC4400.4Semi standard non polar33892256
Neuromedin N,2TMS,isomer #14CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4246.2Semi standard non polar33892256
Neuromedin N,2TMS,isomer #15CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4291.1Semi standard non polar33892256
Neuromedin N,2TMS,isomer #16CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4248.2Semi standard non polar33892256
Neuromedin N,2TMS,isomer #2CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O4496.2Semi standard non polar33892256
Neuromedin N,2TMS,isomer #3CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4389.1Semi standard non polar33892256
Neuromedin N,2TMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4357.3Semi standard non polar33892256
Neuromedin N,2TMS,isomer #5CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC4382.8Semi standard non polar33892256
Neuromedin N,2TMS,isomer #6CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4397.5Semi standard non polar33892256
Neuromedin N,2TMS,isomer #7CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4271.1Semi standard non polar33892256
Neuromedin N,2TMS,isomer #8CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4232.9Semi standard non polar33892256
Neuromedin N,2TMS,isomer #9CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC4283.4Semi standard non polar33892256
Neuromedin N,3TMS,isomer #1CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4413.7Semi standard non polar33892256
Neuromedin N,3TMS,isomer #1CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4102.8Standard non polar33892256
Neuromedin N,3TMS,isomer #1CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C6072.1Standard polar33892256
Neuromedin N,3TMS,isomer #10CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4326.2Semi standard non polar33892256
Neuromedin N,3TMS,isomer #10CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4163.6Standard non polar33892256
Neuromedin N,3TMS,isomer #10CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6583.7Standard polar33892256
Neuromedin N,3TMS,isomer #11CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4291.1Semi standard non polar33892256
Neuromedin N,3TMS,isomer #11CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4171.6Standard non polar33892256
Neuromedin N,3TMS,isomer #11CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6570.6Standard polar33892256
Neuromedin N,3TMS,isomer #12CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4289.2Semi standard non polar33892256
Neuromedin N,3TMS,isomer #12CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4149.1Standard non polar33892256
Neuromedin N,3TMS,isomer #12CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6131.2Standard polar33892256
Neuromedin N,3TMS,isomer #13CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4323.6Semi standard non polar33892256
Neuromedin N,3TMS,isomer #13CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4138.2Standard non polar33892256
Neuromedin N,3TMS,isomer #13CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C6092.8Standard polar33892256
Neuromedin N,3TMS,isomer #14CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4450.4Semi standard non polar33892256
Neuromedin N,3TMS,isomer #14CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C4196.8Standard non polar33892256
Neuromedin N,3TMS,isomer #14CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C6263.7Standard polar33892256
Neuromedin N,3TMS,isomer #15CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC4318.3Semi standard non polar33892256
Neuromedin N,3TMS,isomer #15CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC4169.6Standard non polar33892256
Neuromedin N,3TMS,isomer #15CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC6188.5Standard polar33892256
Neuromedin N,3TMS,isomer #16CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4190.1Semi standard non polar33892256
Neuromedin N,3TMS,isomer #16CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4150.3Standard non polar33892256
Neuromedin N,3TMS,isomer #16CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C6764.1Standard polar33892256
Neuromedin N,3TMS,isomer #17CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4223.7Semi standard non polar33892256
Neuromedin N,3TMS,isomer #17CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4169.3Standard non polar33892256
Neuromedin N,3TMS,isomer #17CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6800.0Standard polar33892256
Neuromedin N,3TMS,isomer #18CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4207.8Semi standard non polar33892256
Neuromedin N,3TMS,isomer #18CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4184.6Standard non polar33892256
Neuromedin N,3TMS,isomer #18CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6774.5Standard polar33892256
Neuromedin N,3TMS,isomer #19CC[C@@H](C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N(C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4433.8Semi standard non polar33892256
Neuromedin N,3TMS,isomer #19CC[C@@H](C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N(C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4229.8Standard non polar33892256
Neuromedin N,3TMS,isomer #19CC[C@@H](C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N(C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C6274.2Standard polar33892256
Neuromedin N,3TMS,isomer #2CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4304.2Semi standard non polar33892256
Neuromedin N,3TMS,isomer #2CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4096.0Standard non polar33892256
Neuromedin N,3TMS,isomer #2CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6624.6Standard polar33892256
Neuromedin N,3TMS,isomer #20CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4306.4Semi standard non polar33892256
Neuromedin N,3TMS,isomer #20CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4176.4Standard non polar33892256
Neuromedin N,3TMS,isomer #20CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C6112.9Standard polar33892256
Neuromedin N,3TMS,isomer #21CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4301.9Semi standard non polar33892256
Neuromedin N,3TMS,isomer #21CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4210.9Standard non polar33892256
Neuromedin N,3TMS,isomer #21CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6173.8Standard polar33892256
Neuromedin N,3TMS,isomer #22CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4461.5Semi standard non polar33892256
Neuromedin N,3TMS,isomer #22CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4213.9Standard non polar33892256
Neuromedin N,3TMS,isomer #22CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O6206.7Standard polar33892256
Neuromedin N,3TMS,isomer #23CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4342.7Semi standard non polar33892256
Neuromedin N,3TMS,isomer #23CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4199.0Standard non polar33892256
Neuromedin N,3TMS,isomer #23CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6119.1Standard polar33892256
Neuromedin N,3TMS,isomer #24CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C4444.4Semi standard non polar33892256
Neuromedin N,3TMS,isomer #24CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C4252.1Standard non polar33892256
Neuromedin N,3TMS,isomer #24CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C6286.7Standard polar33892256
Neuromedin N,3TMS,isomer #25CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4212.0Semi standard non polar33892256
Neuromedin N,3TMS,isomer #25CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4216.0Standard non polar33892256
Neuromedin N,3TMS,isomer #25CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C6734.1Standard polar33892256
Neuromedin N,3TMS,isomer #3CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4282.6Semi standard non polar33892256
Neuromedin N,3TMS,isomer #3CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4103.3Standard non polar33892256
Neuromedin N,3TMS,isomer #3CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C6588.9Standard polar33892256
Neuromedin N,3TMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC4314.4Semi standard non polar33892256
Neuromedin N,3TMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC4125.2Standard non polar33892256
Neuromedin N,3TMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H](C)CC6632.0Standard polar33892256
Neuromedin N,3TMS,isomer #5CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4391.0Semi standard non polar33892256
Neuromedin N,3TMS,isomer #5CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C4124.9Standard non polar33892256
Neuromedin N,3TMS,isomer #5CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C6072.6Standard polar33892256
Neuromedin N,3TMS,isomer #6CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4432.8Semi standard non polar33892256
Neuromedin N,3TMS,isomer #6CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4121.8Standard non polar33892256
Neuromedin N,3TMS,isomer #6CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O6033.5Standard polar33892256
Neuromedin N,3TMS,isomer #7CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4491.9Semi standard non polar33892256
Neuromedin N,3TMS,isomer #7CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4176.2Standard non polar33892256
Neuromedin N,3TMS,isomer #7CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O6171.0Standard polar33892256
Neuromedin N,3TMS,isomer #8CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC4410.2Semi standard non polar33892256
Neuromedin N,3TMS,isomer #8CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC4157.6Standard non polar33892256
Neuromedin N,3TMS,isomer #8CC[C@@H](C)[C@@H](N[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C)[C@H](C)CC6089.1Standard polar33892256
Neuromedin N,3TMS,isomer #9CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4303.1Semi standard non polar33892256
Neuromedin N,3TMS,isomer #9CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4135.0Standard non polar33892256
Neuromedin N,3TMS,isomer #9CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C6592.5Standard polar33892256
Neuromedin N,1TBDMS,isomer #1CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC4727.7Semi standard non polar33892256
Neuromedin N,1TBDMS,isomer #2CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC4632.4Semi standard non polar33892256
Neuromedin N,1TBDMS,isomer #3CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O4719.2Semi standard non polar33892256
Neuromedin N,1TBDMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4646.3Semi standard non polar33892256
Neuromedin N,1TBDMS,isomer #5CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4616.0Semi standard non polar33892256
Neuromedin N,1TBDMS,isomer #6CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](C)CC4643.7Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #1CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC4821.3Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #10CC[C@@H](C)[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4778.1Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #11CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4806.8Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #12CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([C@H](C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O4962.0Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #13CC[C@@H](C)[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](C)CC4792.3Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #14CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4730.2Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #15CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4767.8Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #16CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4743.9Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #2CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O4912.2Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #3CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4842.6Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #4CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4822.6Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #5CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[C@H](C)CC4836.3Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #6CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N[Si](C)(C)C(C)(C)C)[C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C4796.5Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #7CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4755.3Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #8CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4711.9Semi standard non polar33892256
Neuromedin N,2TBDMS,isomer #9CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](C)CC4752.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (Non-derivatized) - 70eV, Positivesplash10-06s9-9512480000-9d48aaed861e0612d85a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9403047000-e4f6e238ccf6a19287ed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 10V, Positive-QTOFsplash10-0fy9-6544549000-038201c4c46572fa568b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 20V, Positive-QTOFsplash10-000i-9422100000-93c5a15553548f7526f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 40V, Positive-QTOFsplash10-0081-9222000000-0b1016685e3ea9d0ff7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 10V, Negative-QTOFsplash10-014i-0321389000-7600a0f7c20076d8a7702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 20V, Negative-QTOFsplash10-01qi-2741391000-56a5813ddcfbe70546b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 40V, Negative-QTOFsplash10-001l-6961010000-ee0034a032c9d26df6112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 10V, Positive-QTOFsplash10-014i-1000219000-4c54837402e566b54ae52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 20V, Positive-QTOFsplash10-00kv-6115902000-6bece7c56c4a59d41a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 40V, Positive-QTOFsplash10-05fr-9411100000-4c9498842af913c0e4522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 10V, Negative-QTOFsplash10-014i-0100039000-720805bb41e62818bbad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 20V, Negative-QTOFsplash10-001l-4905432000-b2a49edb28a85ac5aa9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N 40V, Negative-QTOFsplash10-0btc-9543000000-6995191bcdb8308371062021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029250
KNApSAcK IDNot Available
Chemspider ID30776679
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeuromedin N
METLIN IDNot Available
PubChem Compound53481583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE5797
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available