Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-12-19 14:32:23 UTC

Update Date

2021-09-14 15:46:17 UTC

HMDB ID

HMDB0005764

Secondary Accession Numbers

HMDB05764

Metabolite Identification

Common Name

Melanostatin

Description

Melanostatin, also known as H-pro-leu-gly-NH2 or MIF-1, 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. Melanostatin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make melanostatin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Melanostatin.

Structure

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

HMDB0005764
     RDKit          3D
Melanostatin
 44 44  0  0  0  0  0  0  0  0999 V2000
    0.3494   -4.0883   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -2.7253    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.8697    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.6773   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.2293    0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5723    0.5108   -0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.8503   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.4101    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.5731   -0.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9440    1.7180    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.2772    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3285   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.8015   -1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.2722   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.2825   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.6743    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.9998    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    3.3496    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    3.5160    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    4.3692    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.2557   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -4.9070    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.9507   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.7523    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -3.9838    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.3307    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -2.7238   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8898   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.7938   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.0772    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.7210   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    2.5971   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    2.3064    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.1474    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.1752    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.2351    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.9752   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.8524   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.3541   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.2562    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.6616    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    1.2443   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.7100    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    4.4328   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

  Mrv0541 02231220282D          

 20 20  0  0  1  0            999 V2000
   17.3204   -7.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9445   -6.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6452   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620   -6.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9883   -5.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0430   -3.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3643   -6.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1094   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2843   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294   -6.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5467   -6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7183   -7.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489   -7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5029   -7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1598   -6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1160   -7.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6744   -8.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6014   -4.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4300   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005764

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1

> <INCHI_KEY>
NOOJLZTTWSNHOX-UWVGGRQHSA-N

> <FORMULA>
C13H24N4O3

> <MOLECULAR_WEIGHT>
284.3547

> <EXACT_MASS>
284.184840654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.582452293908247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(carbamoylmethyl)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.2917761033333337

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.053334219788375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.461858861081936

> <JCHEM_PKA_STRONGEST_BASIC>
9.504155071199083

> <JCHEM_POLAR_SURFACE_AREA>
113.32

> <JCHEM_REFRACTIVITY>
73.661

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-prolyl-l-leucylglycinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005764
     RDKit          3D
Melanostatin
 44 44  0  0  0  0  0  0  0  0999 V2000
    0.3494   -4.0883   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -2.7253    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.8697    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.6773   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.2293    0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5723    0.5108   -0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.8503   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.4101    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.5731   -0.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9440    1.7180    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.2772    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3285   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.8015   -1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.2722   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.2825   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.6743    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.9998    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    3.3496    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    3.5160    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    4.3692    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.2557   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -4.9070    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.9507   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.7523    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -3.9838    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.3307    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -2.7238   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8898   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.7938   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.0772    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.7210   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    2.5971   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    2.3064    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.1474    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.1752    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.2351    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.9752   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.8524   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.3541   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.2562    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.6616    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    1.2443   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.7100    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    4.4328   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.331 -14.591   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.230 -11.975   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.804  -6.980   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      29.301 -13.513   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      33.156 -12.054   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      35.445  -9.993   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      37.414  -6.425   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      30.547 -12.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.071 -11.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.531 -11.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.055 -12.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.620 -12.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.941 -14.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.011 -13.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.405 -14.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.765 -11.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.550 -13.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.726 -16.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.589  -8.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.269  -7.456   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   16                                                            
CONECT    3   20                                                            
CONECT    4    8   11                                                       
CONECT    5   12   14                                                       
CONECT    6   16   19                                                       
CONECT    7   20                                                            
CONECT    8    4    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10                                                       
CONECT   12    5   13   16                                                  
CONECT   13   12   15                                                       
CONECT   14    1    5    8                                                  
CONECT   15   13   17   18                                                  
CONECT   16    2    6   12                                                  
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    6   20                                                       
CONECT   20    3    7   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0005764
HETATM    1  C1  UNL     1       0.349  -4.088  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.945  -2.725   0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.410  -2.870   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.202  -1.677  -0.177  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.383  -0.229   0.111  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.572   0.511  -0.777  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.818   0.850  -0.169  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.904   0.410   1.049  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.891   1.573  -0.786  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.944   1.718   0.442  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.360   0.277   0.586  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.082  -0.329  -0.768  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.814   0.802  -1.591  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.718   0.272  -0.049  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.726  -0.283  -0.510  1.00  0.00           O  
HETATM   16  N3  UNL     1       2.036   1.674   0.366  1.00  0.00           N  
HETATM   17  C12 UNL     1       3.417   2.000   0.245  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.907   3.350   0.272  1.00  0.00           C  
HETATM   19  N4  UNL     1       5.355   3.516   0.267  1.00  0.00           N  
HETATM   20  O3  UNL     1       3.197   4.369   0.321  1.00  0.00           O  
HETATM   21  H1  UNL     1       0.838  -4.256  -1.023  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.650  -4.907   0.670  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.742  -3.951  -0.137  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.798  -2.752   1.623  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.656  -3.984   0.418  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.088  -2.331   0.866  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.625  -2.724  -0.859  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.945  -1.890  -0.061  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.291  -1.794  -1.322  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.002  -0.077   1.172  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.293   0.721  -1.733  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.722   2.597  -1.070  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.772   2.306   0.030  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.436   2.147   1.279  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.463   0.175   0.797  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.776  -0.235   1.338  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.202  -0.975  -0.725  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.956  -0.852  -1.189  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.648   1.354  -1.817  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.280   2.256   0.684  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.730   1.662   1.401  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.037   1.244  -0.330  1.00  0.00           H  
HETATM   43  H23 UNL     1       5.942   2.710   0.557  1.00  0.00           H  
HETATM   44  H24 UNL     1       5.757   4.433  -0.041  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   14   30
CONECT    6    7   31
CONECT    7    8    8    9
CONECT    9   10   13   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   15   16
CONECT   16   17   40
CONECT   17   18   41   42
CONECT   18   19   20   20
CONECT   19   43   44
END

HMDB0005764
     RDKit          3D
Melanostatin
 44 44  0  0  0  0  0  0  0  0999 V2000
    0.3494   -4.0883   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -2.7253    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.8697    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.6773   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.2293    0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5723    0.5108   -0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    0.8503   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.4101    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.5731   -0.7859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9440    1.7180    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602    0.2772    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3285   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139    0.8015   -1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    0.2722   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.2825   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.6743    0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    1.9998    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    3.3496    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    3.5160    0.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    4.3692    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.2557   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -4.9070    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -3.9507   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -2.7523    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -3.9838    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -2.3307    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -2.7238   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8898   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.7938   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.0772    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934    0.7210   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    2.5971   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    2.3064    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.1474    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.1752    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -0.2351    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.9752   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.8524   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.3541   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.2562    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.6616    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    1.2443   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    2.7100    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    4.4328   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  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
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-Pro-leu-gly-NH2	MeSH
MIF-1	MeSH
MIF-I	MeSH
MSH Release-inhibiting factor	MeSH
MSH Release-inhibiting hormone	MeSH
Oxytocin (7-9)	MeSH
Pro-leu-gly-NH2	MeSH
Pro-leu-glyamide	MeSH
Prol leu gly NH2	MeSH
Prol-leu-gly-NH2	MeSH
Prolyl leucyl glycinamide	MeSH
Prolyl-leucyl-glycinamide	MeSH
Prolylleucylglycinamide	MeSH
7-9-Oxytocin	HMDB
L-Proline-L-leucine-glycine-amide	HMDB
L-Prolyl-L-leucylglycinamide	HMDB
L-Prolyl-L-leucylglycylamide	HMDB
Melanostatin I (ox)	HMDB
MSH-Release inhibiting factor I	HMDB
Oxytocin c-terminal tripeptide	HMDB
Prolylleucylglycine amide	HMDB
(2S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidate	Generator, HMDB
Melanostatin	MeSH

Chemical Formula

C₁₃H₂₄N₄O₃

Average Molecular Weight

284.3547

Monoisotopic Molecular Weight

284.184840654

IUPAC Name

(2S)-N-(carbamoylmethyl)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide

Traditional Name

L-prolyl-l-leucylglycinamide

CAS Registry Number

9083-38-9

SMILES

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1

InChI Key

NOOJLZTTWSNHOX-UWVGGRQHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0005764)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.66 m³·mol⁻¹	ChemAxon
Polarizability	30.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.888	31661259
DarkChem	[M-H]-	165.04	31661259
DeepCCS	[M+H]+	166.979	30932474
DeepCCS	[M-H]-	164.621	30932474
DeepCCS	[M-2H]-	198.123	30932474
DeepCCS	[M+Na]+	173.351	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	169.3	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melanostatin	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	3435.1	Standard polar	33892256
Melanostatin	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	2426.7	Standard non polar	33892256
Melanostatin	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	2590.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melanostatin,1TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	2592.9	Semi standard non polar	33892256
Melanostatin,1TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	2434.2	Standard non polar	33892256
Melanostatin,1TMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C	4544.7	Standard polar	33892256
Melanostatin,1TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2498.3	Semi standard non polar	33892256
Melanostatin,1TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2343.0	Standard non polar	33892256
Melanostatin,1TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	4544.8	Standard polar	33892256
Melanostatin,1TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	2515.4	Semi standard non polar	33892256
Melanostatin,1TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	2393.6	Standard non polar	33892256
Melanostatin,1TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(N)=O	4451.8	Standard polar	33892256
Melanostatin,1TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	2521.4	Semi standard non polar	33892256
Melanostatin,1TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	2408.7	Standard non polar	33892256
Melanostatin,1TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C	4400.2	Standard polar	33892256
Melanostatin,2TMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2506.4	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2487.6	Standard non polar	33892256
Melanostatin,2TMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	3895.0	Standard polar	33892256
Melanostatin,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	2522.9	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	2538.2	Standard non polar	33892256
Melanostatin,2TMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C	3828.4	Standard polar	33892256
Melanostatin,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2519.7	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2532.4	Standard non polar	33892256
Melanostatin,2TMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	4015.7	Standard polar	33892256
Melanostatin,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2666.5	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2552.0	Standard non polar	33892256
Melanostatin,2TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	4099.3	Standard polar	33892256
Melanostatin,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2427.3	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2423.5	Standard non polar	33892256
Melanostatin,2TMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	4008.1	Standard polar	33892256
Melanostatin,2TMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2468.6	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2427.4	Standard non polar	33892256
Melanostatin,2TMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	4115.2	Standard polar	33892256
Melanostatin,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	2468.4	Semi standard non polar	33892256
Melanostatin,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	2485.4	Standard non polar	33892256
Melanostatin,2TMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C	3979.0	Standard polar	33892256
Melanostatin,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2433.5	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2583.8	Standard non polar	33892256
Melanostatin,3TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	3450.1	Standard polar	33892256
Melanostatin,3TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2546.0	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2616.1	Standard non polar	33892256
Melanostatin,3TMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	3518.4	Standard polar	33892256
Melanostatin,3TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2487.1	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2577.9	Standard non polar	33892256
Melanostatin,3TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	3349.1	Standard polar	33892256
Melanostatin,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2474.1	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	2639.8	Standard non polar	33892256
Melanostatin,3TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C	3441.3	Standard polar	33892256
Melanostatin,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2565.7	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2660.5	Standard non polar	33892256
Melanostatin,3TMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C	3519.6	Standard polar	33892256
Melanostatin,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.7	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2609.8	Standard non polar	33892256
Melanostatin,3TMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3635.5	Standard polar	33892256
Melanostatin,3TMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2446.8	Semi standard non polar	33892256
Melanostatin,3TMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2520.2	Standard non polar	33892256
Melanostatin,3TMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	3676.5	Standard polar	33892256
Melanostatin,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2519.1	Semi standard non polar	33892256
Melanostatin,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	2679.9	Standard non polar	33892256
Melanostatin,4TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C	3174.4	Standard polar	33892256
Melanostatin,4TMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2486.9	Semi standard non polar	33892256
Melanostatin,4TMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2680.1	Standard non polar	33892256
Melanostatin,4TMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	3049.1	Standard polar	33892256
Melanostatin,4TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2588.5	Semi standard non polar	33892256
Melanostatin,4TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2707.4	Standard non polar	33892256
Melanostatin,4TMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	3102.6	Standard polar	33892256
Melanostatin,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2577.3	Semi standard non polar	33892256
Melanostatin,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2730.2	Standard non polar	33892256
Melanostatin,4TMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3206.4	Standard polar	33892256
Melanostatin,5TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2628.3	Semi standard non polar	33892256
Melanostatin,5TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2775.6	Standard non polar	33892256
Melanostatin,5TMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C)[Si](C)(C)C	2856.7	Standard polar	33892256
Melanostatin,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2843.2	Semi standard non polar	33892256
Melanostatin,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2626.9	Standard non polar	33892256
Melanostatin,1TBDMS,isomer #1	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	4327.3	Standard polar	33892256
Melanostatin,1TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2766.0	Semi standard non polar	33892256
Melanostatin,1TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2549.6	Standard non polar	33892256
Melanostatin,1TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	4431.0	Standard polar	33892256
Melanostatin,1TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	2773.9	Semi standard non polar	33892256
Melanostatin,1TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	2600.7	Standard non polar	33892256
Melanostatin,1TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(N)=O	4452.6	Standard polar	33892256
Melanostatin,1TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2760.0	Semi standard non polar	33892256
Melanostatin,1TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2610.5	Standard non polar	33892256
Melanostatin,1TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	4344.7	Standard polar	33892256
Melanostatin,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2985.6	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2842.8	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #1	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3736.4	Standard polar	33892256
Melanostatin,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	3008.0	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	2897.6	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #2	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C	3777.8	Standard polar	33892256
Melanostatin,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.8	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2889.8	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #3	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3843.4	Standard polar	33892256
Melanostatin,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.7	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.8	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3937.9	Standard polar	33892256
Melanostatin,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2911.8	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	2805.9	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #5	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3922.1	Standard polar	33892256
Melanostatin,2TBDMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.1	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2808.5	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #6	CC(C)C[C@@H](C(=O)NCC(N)=O)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4045.5	Standard polar	33892256
Melanostatin,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2949.7	Semi standard non polar	33892256
Melanostatin,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	2866.1	Standard non polar	33892256
Melanostatin,2TBDMS,isomer #7	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C	3945.0	Standard polar	33892256
Melanostatin,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3123.5	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3084.9	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3499.8	Standard polar	33892256
Melanostatin,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3267.4	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3128.0	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #2	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3520.4	Standard polar	33892256
Melanostatin,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.6	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3083.8	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3479.3	Standard polar	33892256
Melanostatin,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.2	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.5	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.4	Standard polar	33892256
Melanostatin,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.8	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.6	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #5	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.4	Standard polar	33892256
Melanostatin,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3259.4	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3150.0	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #6	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3617.0	Standard polar	33892256
Melanostatin,3TBDMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.4	Semi standard non polar	33892256
Melanostatin,3TBDMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.1	Standard non polar	33892256
Melanostatin,3TBDMS,isomer #7	CC(C)C[C@@H](C(=O)N(CC(N)=O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.2	Standard polar	33892256
Melanostatin,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3399.6	Semi standard non polar	33892256
Melanostatin,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3339.6	Standard non polar	33892256
Melanostatin,4TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1)[Si](C)(C)C(C)(C)C	3390.6	Standard polar	33892256
Melanostatin,4TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.4	Semi standard non polar	33892256
Melanostatin,4TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.4	Standard non polar	33892256
Melanostatin,4TBDMS,isomer #2	CC(C)C[C@@H](C(=O)N(CC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.8	Standard polar	33892256
Melanostatin,4TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.7	Semi standard non polar	33892256
Melanostatin,4TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.9	Standard non polar	33892256
Melanostatin,4TBDMS,isomer #3	CC(C)C[C@@H](C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.2	Standard polar	33892256
Melanostatin,4TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.3	Semi standard non polar	33892256
Melanostatin,4TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.0	Standard non polar	33892256
Melanostatin,4TBDMS,isomer #4	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.5	Standard polar	33892256
Melanostatin,5TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3652.2	Semi standard non polar	33892256
Melanostatin,5TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3563.1	Standard non polar	33892256
Melanostatin,5TBDMS,isomer #1	CC(C)C[C@@H](C(=O)N(CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melanostatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9210000000-3ea2ea51e620cac45195	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melanostatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melanostatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 10V, Positive-QTOF	splash10-007c-6290000000-c99547255438654870c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 20V, Positive-QTOF	splash10-00di-9310000000-6cd13ed3b984240f3747	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 40V, Positive-QTOF	splash10-00di-9000000000-1e1a0496ea509a99d5e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 10V, Negative-QTOF	splash10-001i-1190000000-41cb37b3e10551ae7273	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 20V, Negative-QTOF	splash10-00ei-9540000000-e2a5444351c901d0b7ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 40V, Negative-QTOF	splash10-0006-9200000000-fd6a5007d9abab255639	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 10V, Negative-QTOF	splash10-001i-2090000000-28bcb203e9e5d0160093	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 20V, Negative-QTOF	splash10-0006-9540000000-05cc58b01a19b5aba771	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 40V, Negative-QTOF	splash10-0006-9210000000-737db30f256baaf86c69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 10V, Positive-QTOF	splash10-000i-3190000000-487f7a3ab75b6aeb5d1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 20V, Positive-QTOF	splash10-0079-9100000000-eea6aa83db097b272afc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melanostatin 40V, Positive-QTOF	splash10-00di-9000000000-0867fc372aa98b3a3805	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023754

KNApSAcK ID

Not Available

Chemspider ID

83871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Melanocyte-inhibiting factor

METLIN ID

Not Available

PubChem Compound

92910

PDB ID

Not Available

ChEBI ID

259663

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Melanostatin (HMDB0005764)

MOL for HMDB0005764 (Melanostatin)

3D MOL for HMDB0005764 (Melanostatin)

3D SDF for HMDB0005764 (Melanostatin)

3D-SDF for HMDB0005764 (Melanostatin)

PDB for HMDB0005764 (Melanostatin)

3D PDB for HMDB0005764 (Melanostatin)

SMILES for HMDB0005764 (Melanostatin)

INCHI for HMDB0005764 (Melanostatin)

Structure for HMDB0005764 (Melanostatin)

3D Structure for HMDB0005764 (Melanostatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra