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Showing metabocard for Neuromedin N (1-4) (HMDB0013021)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:47 UTC
Update Date2021-09-14 15:44:39 UTC
HMDB IDHMDB0013021
Secondary Accession Numbers
  • HMDB13021
Metabolite Identification
Common NameNeuromedin N (1-4)
DescriptionNeuromedin N (1-4) belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Based on a literature review very few articles have been published on Neuromedin N (1-4).
Structure
Data?1582753083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013021 (Neuromedin N (1-4))


  Mrv1652303102016482D          

 36 37  0  0  1  0            999 V2000
   14.9029  -13.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -16.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -13.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3816  -15.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296  -15.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325  -19.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5035  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7891  -17.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5035  -19.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469  -17.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0013021 (Neuromedin N (1-4))

HMDB0013021
     RDKit          3D
Neuromedin N (1-4)
 76 77  0  0  0  0  0  0  0  0999 V2000
    6.0394    1.8683    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013021 (Neuromedin N (1-4))


  Mrv1652303102016482D          

 36 37  0  0  1  0            999 V2000
   14.9029  -13.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -16.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -13.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3816  -15.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 19 14  1  1  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 28  1  0  0  0  0
 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 20 24  1  1  0  0  0
 21 27  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  6  0  0  0
 22 26  1  0  0  0  0
 23 32  2  0  0  0  0
 23 29  1  0  0  0  0
 24 33  2  0  0  0  0
 24 28  1  0  0  0  0
 25 34  2  0  0  0  0
 25 30  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013021

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1

> <INCHI_KEY>
SKGLAZSLOGYCCA-PEFXOJROSA-N

> <FORMULA>
C26H40N4O6

> <MOLECULAR_WEIGHT>
504.619

> <EXACT_MASS>
504.294785032

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.81504407426655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.16360750080088313

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.524432041495007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.461626895456586

> <JCHEM_PKA_STRONGEST_BASIC>
8.177513322577907

> <JCHEM_POLAR_SURFACE_AREA>
162.05999999999997

> <JCHEM_REFRACTIVITY>
133.87170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013021 (Neuromedin N (1-4))

HMDB0013021
     RDKit          3D
Neuromedin N (1-4)
 76 77  0  0  0  0  0  0  0  0999 V2000
    6.0394    1.8683    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    0.3970    1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -0.4287    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8586   -1.8826    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.0155   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9032   -0.9185   -1.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.0842   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    0.4621    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.1723   -1.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -0.5462   -3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -1.8232   -3.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -1.6797   -2.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -0.2074   -1.7818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8014    0.1251   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    0.4586    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    0.0651   -0.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    0.3711    0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4453    1.5513   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    2.7844   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    3.7160    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    4.8568    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    5.1052   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    6.2740   -1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    4.1764   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    3.0412   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -0.7609    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.8067   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -0.6678    1.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -1.7656    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3888   -2.2524    2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -1.7319    3.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -3.3234    3.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157   -1.3451    1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3182   -0.1672    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -2.4120    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820   -3.5976    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.4482    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    2.0684    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    2.2900    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984    0.0856    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.1903    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -0.3452    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1777   -2.0243    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269   -2.5371    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -2.1731    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.9775   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -1.8518   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.1204   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.2528   -3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.6121   -3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -2.7210   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.8164   -4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -2.2796   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.8203   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.3628   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.2048   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.6150    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.3161   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    1.7267    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    3.4990    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    5.5897    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    6.3323   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    4.3799   -3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    2.3529   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615    0.2173    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -2.5862    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483   -3.4891    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -1.0146    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981   -0.4151    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5360    0.7412    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.0621    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1553   -2.7434    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160   -1.9771    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868   -4.0105    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -3.2464   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4638   -4.3516    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13  9  1  0
 25 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  6
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  6
  6 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 16 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  6
 32 67  1  0
 33 68  1  6
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END
Download

PDB for HMDB0013021 (Neuromedin N (1-4))

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      27.819 -25.141   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.073 -34.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.530 -23.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.073 -31.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.354 -25.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.406 -33.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.846 -28.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.815 -29.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.407 -36.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.074 -33.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.074 -36.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.740 -34.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.076 -27.279   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.741 -33.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.210 -24.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.406 -32.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.407 -34.520   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.740 -36.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.741 -32.210   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.408 -29.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.745 -25.062   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.740 -31.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.407 -31.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.075 -29.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.425 -26.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.740 -29.900   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      22.601 -24.031   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      23.075 -31.440   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      19.074 -32.210   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      24.569 -27.599   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      16.406 -36.830   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.407 -29.900   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.741 -29.130   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.960 -27.044   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.074 -29.130   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.406 -29.130   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    1   15                                                       
CONECT    6    2   16                                                       
CONECT    7   13    8                                                       
CONECT    8    7   20                                                       
CONECT    9   17   11                                                       
CONECT   10   12   17                                                       
CONECT   11    9   18                                                       
CONECT   12   10   18                                                       
CONECT   13    7   30                                                       
CONECT   14   19   17                                                       
CONECT   15    3    5   21                                                  
CONECT   16    4    6   22                                                  
CONECT   17    9   10   14                                                  
CONECT   18   11   12   31                                                  
CONECT   19   14   28   23                                                  
CONECT   20    8   30   24                                                  
CONECT   21   15   27   25                                                  
CONECT   22   16   29   26                                                  
CONECT   23   19   32   29                                                  
CONECT   24   20   33   28                                                  
CONECT   25   21   34   30                                                  
CONECT   26   22   35   36                                                  
CONECT   27   21                                                            
CONECT   28   19   24                                                       
CONECT   29   22   23                                                       
CONECT   30   13   20   25                                                  
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END
Download

3D PDB for HMDB0013021 (Neuromedin N (1-4))

COMPND    HMDB0013021
HETATM    1  C1  UNL     1       6.039   1.868   1.585  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.815   0.397   1.773  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.123  -0.429   0.575  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.859  -1.883   0.908  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.452  -0.016  -0.706  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.903  -0.918  -1.736  1.00  0.00           N  
HETATM    7  C6  UNL     1       4.001   0.084  -0.661  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.521   0.462   0.471  1.00  0.00           O  
HETATM    9  N2  UNL     1       3.078  -0.172  -1.669  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.438  -0.546  -3.061  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.604  -1.823  -3.222  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.473  -1.680  -2.227  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.652  -0.207  -1.782  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.801   0.125  -0.676  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.095   0.459   0.485  1.00  0.00           O  
HETATM   16  N3  UNL     1      -0.636   0.065  -0.948  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.600   0.371   0.062  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.445   1.551  -0.339  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.694   2.784  -0.569  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.416   3.716   0.413  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.700   4.857   0.099  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.244   5.105  -1.179  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.482   6.274  -1.469  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.520   4.176  -2.157  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.234   3.041  -1.841  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.542  -0.761   0.311  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.408  -1.807  -0.350  1.00  0.00           O  
HETATM   28  N4  UNL     1      -3.575  -0.668   1.276  1.00  0.00           N  
HETATM   29  C21 UNL     1      -4.504  -1.766   1.528  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.389  -2.252   2.912  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.606  -1.732   3.754  1.00  0.00           O  
HETATM   32  O6  UNL     1      -5.158  -3.323   3.327  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.916  -1.345   1.245  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.318  -0.167   2.143  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.941  -2.412   1.411  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.682  -3.598   0.492  1.00  0.00           C  
HETATM   37  H1  UNL     1       5.159   2.448   1.291  1.00  0.00           H  
HETATM   38  H2  UNL     1       6.916   2.068   0.925  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.347   2.290   2.587  1.00  0.00           H  
HETATM   40  H4  UNL     1       6.598   0.086   2.548  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.866   0.190   2.282  1.00  0.00           H  
HETATM   42  H6  UNL     1       7.225  -0.345   0.390  1.00  0.00           H  
HETATM   43  H7  UNL     1       6.178  -2.024   1.980  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.527  -2.537   0.312  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.809  -2.173   0.767  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.940   0.977  -0.970  1.00  0.00           H  
HETATM   47  H11 UNL     1       5.439  -1.852  -1.513  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.925  -1.120  -1.519  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.988   0.253  -3.737  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.454  -0.612  -3.302  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.225  -2.721  -3.028  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.146  -1.816  -4.232  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.632  -2.280  -1.316  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.476  -1.820  -2.688  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.380   0.363  -2.728  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.971  -0.205  -1.894  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.100   0.615   1.013  1.00  0.00           H  
HETATM   58  H22 UNL     1      -3.023   1.316  -1.270  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.174   1.727   0.504  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.783   3.499   1.402  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.487   5.590   0.894  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.484   6.332  -1.405  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.157   4.380  -3.161  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.412   2.353  -2.673  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.662   0.217   1.814  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.235  -2.586   0.838  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.448  -3.489   4.281  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.979  -1.015   0.162  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.198  -0.415   2.766  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.536   0.741   1.530  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.463   0.062   2.782  1.00  0.00           H  
HETATM   72  H36 UNL     1      -7.155  -2.743   2.422  1.00  0.00           H  
HETATM   73  H37 UNL     1      -7.916  -1.977   1.012  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.687  -4.010   0.722  1.00  0.00           H  
HETATM   75  H39 UNL     1      -6.676  -3.246  -0.555  1.00  0.00           H  
HETATM   76  H40 UNL     1      -7.464  -4.352   0.590  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    5   42
CONECT    4   43   44   45
CONECT    5    6    7   46
CONECT    6   47   48
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55
CONECT   14   15   15   16
CONECT   16   17   56
CONECT   17   18   26   57
CONECT   18   19   58   59
CONECT   19   20   20   25
CONECT   20   21   60
CONECT   21   22   22   61
CONECT   22   23   24
CONECT   23   62
CONECT   24   25   25   63
CONECT   25   64
CONECT   26   27   27   28
CONECT   28   29   65
CONECT   29   30   33   66
CONECT   30   31   31   32
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69   70   71
CONECT   35   36   72   73
CONECT   36   74   75   76
END
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SMILES for HMDB0013021 (Neuromedin N (1-4))

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)=O
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INCHI for HMDB0013021 (Neuromedin N (1-4))

InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ile-pro-tyr-ileHMDB
(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}-3-methylpentanoateGenerator
Chemical FormulaC26H40N4O6
Average Molecular Weight504.619
Monoisotopic Molecular Weight504.294785032
IUPAC Name(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
Traditional Name(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoic acid
CAS Registry NumberNot Available
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)=O
InChI Identifier
InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1
InChI KeySKGLAZSLOGYCCA-PEFXOJROSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent2,3,4-saturated fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Imidolactam
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Pyrimidine
  • Alkyl phosphate
  • Fatty amide
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Azole
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Secondary alcohol
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 Solubility0.1 g/LALOGPS
logP-0.33ALOGPS
logP-0.16ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity133.87 m³·mol⁻¹ChemAxon
Polarizability53.82 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
DarkChem[M+H]+216.09931661259
DarkChem[M-H]-205.38331661259
DeepCCS[M+H]+222.57530932474
DeepCCS[M-H]-220.70430932474
DeepCCS[M-2H]-253.94330932474
DeepCCS[M+Na]+228.18130932474
AllCCS[M+H]+222.332859911
AllCCS[M+H-H2O]+220.832859911
AllCCS[M+NH4]+223.732859911
AllCCS[M+Na]+224.132859911
AllCCS[M-H]-213.932859911
AllCCS[M+Na-2H]-215.832859911
AllCCS[M+HCOO]-217.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neuromedin N (1-4)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)=O4509.8Standard polar33892256
Neuromedin N (1-4)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)=O3369.7Standard non polar33892256
Neuromedin N (1-4)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)=O4115.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neuromedin N (1-4),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)O)[C@H](C)CC3872.6Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC3766.4Semi standard non polar33892256
Neuromedin N (1-4),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)O3885.3Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C3789.7Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C3742.6Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC3769.8Semi standard non polar33892256
Neuromedin N (1-4),2TMS,isomer #10CC[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)O3894.8Semi standard non polar33892256
Neuromedin N (1-4),2TMS,isomer #11CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3637.7Semi standard non polar33892256
Neuromedin N (1-4),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)O3853.8Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C3781.4Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C3749.3Semi standard non polar33892256
Neuromedin N (1-4),2TMS,isomer #5CC[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)O[Si](C)(C)C3768.8Semi standard non polar33892256
Neuromedin N (1-4),2TMS,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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3670.3Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3648.4Semi standard non polar33892256
Neuromedin N (1-4),2TMS,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)C=C1)C(=O)N([C@@H](C(=O)O)[C@H](C)CC)[Si](C)(C)C3728.3Semi standard non polar33892256
Neuromedin N (1-4),2TMS,isomer #9CC[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)O3783.6Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C3806.6Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C3606.8Standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C5091.3Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #10CC[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)O[Si](C)(C)C3849.2Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #10CC[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)O[Si](C)(C)C3719.3Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #10CC[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)O[Si](C)(C)C5264.9Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #11CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3608.7Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #11CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3679.4Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #11CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C5709.2Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #12CC[C@@H](C)[C@H](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)C3815.8Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #12CC[C@@H](C)[C@H](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)C3756.9Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #12CC[C@@H](C)[C@H](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)C5216.3Standard polar33892256
Neuromedin N (1-4),3TMS,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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3683.0Semi standard non polar33892256
Neuromedin N (1-4),3TMS,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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3696.6Standard non polar33892256
Neuromedin N (1-4),3TMS,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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C5056.9Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #14CC[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)O3849.8Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #14CC[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)O3741.1Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #14CC[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)O5185.2Standard polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3714.9Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3622.1Standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C5560.0Standard polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3713.5Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3620.8Standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C5553.9Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #4CC[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)O)[C@H](C)CC)[Si](C)(C)C3768.4Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #4CC[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)O)[C@H](C)CC)[Si](C)(C)C3630.7Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #4CC[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)O)[C@H](C)CC)[Si](C)(C)C5042.5Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #5CC[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)O3816.5Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #5CC[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)O3625.7Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #5CC[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)O5035.9Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #6CC[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)O3899.1Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #6CC[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)O3687.0Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #6CC[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)O5166.9Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3703.7Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3661.5Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C5493.5Standard polar33892256
Neuromedin N (1-4),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)C=C1)C(=O)N([C@@H](C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3695.6Semi standard non polar33892256
Neuromedin N (1-4),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)C=C1)C(=O)N([C@@H](C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3662.6Standard non polar33892256
Neuromedin N (1-4),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)C=C1)C(=O)N([C@@H](C(=O)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C5154.3Standard polar33892256
Neuromedin N (1-4),3TMS,isomer #9CC[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)O[Si](C)(C)C3713.2Semi standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #9CC[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)O[Si](C)(C)C3657.4Standard non polar33892256
Neuromedin N (1-4),3TMS,isomer #9CC[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)O[Si](C)(C)C5081.1Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #1CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3757.2Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #1CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C3628.0Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #1CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C4714.1Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #10CC[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)O[Si](C)(C)C3850.5Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #10CC[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)O[Si](C)(C)C3727.8Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #10CC[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)O[Si](C)(C)C4777.9Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #11CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C3822.3Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #11CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C3769.6Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #11CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C4784.4Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #2CC[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)O[Si](C)(C)C3767.3Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #2CC[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)O[Si](C)(C)C3631.8Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #2CC[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)O[Si](C)(C)C4664.6Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #3CC[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)O[Si](C)(C)C3887.4Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #3CC[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)O[Si](C)(C)C3684.4Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #3CC[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)O[Si](C)(C)C4803.0Standard polar33892256
Neuromedin N (1-4),4TMS,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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3691.7Semi standard non polar33892256
Neuromedin N (1-4),4TMS,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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3655.3Standard non polar33892256
Neuromedin N (1-4),4TMS,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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C5298.7Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C3870.2Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C3712.2Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O)N(C(=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)[Si](C)(C)C4766.3Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #6CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3746.4Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #6CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3662.4Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #6CC[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)O)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4655.0Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #7CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O3898.6Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #7CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O3694.7Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #7CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O4745.1Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #8CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)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)C3815.5Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #8CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)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)C3741.2Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #8CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)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)C4846.8Standard polar33892256
Neuromedin N (1-4),4TMS,isomer #9CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3676.0Semi standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #9CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3686.7Standard non polar33892256
Neuromedin N (1-4),4TMS,isomer #9CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4698.0Standard polar33892256
Neuromedin N (1-4),5TMS,isomer #1CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C3870.5Semi standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #1CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C3724.0Standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #1CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C4483.3Standard polar33892256
Neuromedin N (1-4),5TMS,isomer #2CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3738.8Semi standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #2CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C3678.9Standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #2CC[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)O[Si](C)(C)C)[C@H](C)CC)[Si](C)(C)C)[Si](C)(C)C4365.4Standard polar33892256
Neuromedin N (1-4),5TMS,isomer #3CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3896.6Semi standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #3CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3715.5Standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #3CC[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]([C@H](C)CC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C4429.3Standard polar33892256
Neuromedin N (1-4),5TMS,isomer #4CC[C@@H](C)[C@H](C(=O)O)N(C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)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)[Si](C)(C)C3893.6Semi standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #4CC[C@@H](C)[C@H](C(=O)O)N(C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)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)[Si](C)(C)C3751.2Standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #4CC[C@@H](C)[C@H](C(=O)O)N(C(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)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)[Si](C)(C)C4428.5Standard polar33892256
Neuromedin N (1-4),5TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C3834.4Semi standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C3773.3Standard non polar33892256
Neuromedin N (1-4),5TMS,isomer #5CC[C@@H](C)[C@H](C(=O)O[Si](C)(C)C)N(C(=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)[Si](C)(C)C4447.8Standard polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC4111.0Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC4038.1Semi standard non polar33892256
Neuromedin N (1-4),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)O4080.3Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4039.3Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4011.6Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC4241.2Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,isomer #10CC[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)O4362.7Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,isomer #11CC[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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4145.5Semi standard non polar33892256
Neuromedin N (1-4),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)O4294.7Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4258.6Semi standard non polar33892256
Neuromedin N (1-4),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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4246.5Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,isomer #5CC[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)O[Si](C)(C)C(C)(C)C4200.1Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4194.2Semi standard non polar33892256
Neuromedin N (1-4),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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4163.5Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,isomer #8CC[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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4182.2Semi standard non polar33892256
Neuromedin N (1-4),2TBDMS,isomer #9CC[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)O4207.5Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #1CC[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)O[Si](C)(C)C(C)(C)C4448.5Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #1CC[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)O[Si](C)(C)C(C)(C)C4072.7Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #1CC[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)O[Si](C)(C)C(C)(C)C5131.9Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #10CC[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)O[Si](C)(C)C(C)(C)C4535.9Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #10CC[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)O[Si](C)(C)C(C)(C)C4133.8Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #10CC[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)O[Si](C)(C)C(C)(C)C5200.1Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #11CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4326.6Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #11CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4144.7Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #11CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5598.3Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #12CC[C@@H](C)[C@H](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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4521.9Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #12CC[C@@H](C)[C@H](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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4165.8Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #12CC[C@@H](C)[C@H](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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5163.5Standard polar33892256
Neuromedin N (1-4),3TBDMS,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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4314.5Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4134.8Standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5068.7Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #14CC[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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4544.4Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #14CC[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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4152.6Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #14CC[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(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O5128.9Standard polar33892256
Neuromedin N (1-4),3TBDMS,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)(C)C)C=C1)C(=O)N[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4444.3Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)(C)C)C=C1)C(=O)N[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4094.8Standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)(C)C)C=C1)C(=O)N[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C5521.3Standard polar33892256
Neuromedin N (1-4),3TBDMS,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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4424.1Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4100.5Standard non polar33892256
Neuromedin N (1-4),3TBDMS,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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C5516.9Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #4CC[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[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@@H](C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4453.8Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #4CC[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[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@@H](C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C4088.6Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #4CC[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[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@@H](C(=O)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C5087.8Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #5CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)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)O4467.5Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #5CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)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)O4084.6Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #5CC[C@@H](C)[C@@H](NC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)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)O5071.1Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #6CC[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]([C@H](C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4609.1Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #6CC[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]([C@H](C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4107.3Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #6CC[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]([C@H](C)CC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O5153.3Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4420.2Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4122.9Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #7CC[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)O)[C@H](C)CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5483.6Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #8CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4341.7Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #8CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C4120.0Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #8CC[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)O[Si](C)(C)C(C)(C)C)[C@H](C)CC)[Si](C)(C)C(C)(C)C5135.0Standard polar33892256
Neuromedin N (1-4),3TBDMS,isomer #9CC[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)O[Si](C)(C)C(C)(C)C4362.3Semi standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #9CC[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)O[Si](C)(C)C(C)(C)C4112.1Standard non polar33892256
Neuromedin N (1-4),3TBDMS,isomer #9CC[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)O[Si](C)(C)C(C)(C)C5081.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N (1-4) GC-MS (Non-derivatized) - 70eV, Positivesplash10-007t-8714900000-a41f9bda18ccc9cb0bc62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neuromedin N (1-4) GC-MS (2 TMS) - 70eV, Positivesplash10-0089-9520183000-110d57d7055edc401fed2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 10V, Positive-QTOFsplash10-0a4r-4455950000-30c9d7b6828ed2fc3c332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 20V, Positive-QTOFsplash10-00kr-9422000000-726ac50b486116df73592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 40V, Positive-QTOFsplash10-0080-9310000000-2ff81bc73319251a36432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 10V, Negative-QTOFsplash10-0udi-0215790000-235733f9c8e46644ac862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 20V, Negative-QTOFsplash10-01qc-1859410000-2e1df28ded4115a7f4562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 40V, Negative-QTOFsplash10-001l-5920100000-70df88f95bd2c808c7d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 10V, Negative-QTOFsplash10-0udi-0001190000-f2def7dc9ff9c5a894b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 20V, Negative-QTOFsplash10-0k96-1279350000-0a825998d6ff6484d5f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 40V, Negative-QTOFsplash10-0a4i-9462000000-47167595fe9fe2ad70ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 10V, Positive-QTOFsplash10-0a4i-0002390000-73c9e2a72e02f0e88afe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 20V, Positive-QTOFsplash10-0a4r-5129630000-04d0c8dadbf34e9f669b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin N (1-4) 40V, Positive-QTOFsplash10-00di-9311000000-c6b6e5aff2eb24f697812021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB029249
KNApSAcK IDNot Available
Chemspider ID30776677
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481582
PDB IDNot Available
ChEBI ID176195
Food Biomarker OntologyNot Available
VMH IDCE5798
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available