MiMeDB: Showing metabocard for D-Phe-l-Val-d-Val-l-Phe (MMDBc0026096)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 15:46:46 UTC

Update Date

2025-10-07 16:07:38 UTC

Metabolite ID

MMDBc0026096

Metabolite Identification

Common Name

D-Phe-l-Val-d-Val-l-Phe

Description

D-Phe-l-Val-d-Val-l-Phe is a tetrapeptide belonging to the class of metabolites. Its chemical structure consists of a sequence of four amino acids, incorporating both D- and L-forms of phenylalanine and valine, which contributes to its unique properties and potential biological activities. This compound has been identified in a study that reports its presence among 24 metabolites, highlighting its significance in metabolic pathways. Specifically, D-Phe-l-Val-d-Val-l-Phe is noted alongside another tetrapeptide, d-Phe-l-Val-d-Val-l-Tyr, indicating a possible role in peptide signaling or interaction within biological systems (PMID:30950274 ). The presence of such metabolites suggests they may participate in various biochemical processes, potentially influencing physiological functions or cellular communications, although the precise pathways involving D-Phe-l-Val-d-Val-l-Phe remain to be fully elucidated.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152117462D          

 41 42  0  0  1  0            999 V2000
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 30 26  2  0  0  0  0
 24 31  1  1  0  0  0
 31 25  2  0  0  0  0
 23 32  1  6  0  0  0
 32 27  2  0  0  0  0
 25 33  1  4  0  0  0
 26 34  1  4  0  0  0
 27 35  1  4  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
M  END


  Mrv1652305152117462D          

 41 42  0  0  1  0            999 V2000
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 30 26  2  0  0  0  0
 24 31  1  1  0  0  0
 31 25  2  0  0  0  0
 23 32  1  6  0  0  0
 32 27  2  0  0  0  0
 25 33  1  4  0  0  0
 26 34  1  4  0  0  0
 27 35  1  4  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0026096

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O5/c1-17(2)23(26(34)30-22(28(36)37)16-20-13-9-6-10-14-20)32-27(35)24(18(3)4)31-25(33)21(29)15-19-11-7-5-8-12-19/h5-14,17-18,21-24H,15-16,29H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)/t21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
DEUGGGVTLCYZPU-QPXUXIHVSA-N

> <FORMULA>
C28H38N4O5

> <MOLECULAR_WEIGHT>
510.635

> <EXACT_MASS>
510.28422034

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85894274561188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
2.6976262177794132

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7333436217926788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2319283971378843

> <JCHEM_PKA_STRONGEST_BASIC>
9.534669939923731

> <JCHEM_POLAR_SURFACE_AREA>
161.09

> <JCHEM_REFRACTIVITY>
141.18380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       8.002  23.100   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      13.337  18.480   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      12.003  22.330   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      10.669  16.940   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.335  21.560   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.336  23.870   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      13.337  21.560   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   19                                                       
CONECT   12    8   19                                                       
CONECT   13    9   20                                                       
CONECT   14   10   20                                                       
CONECT   15   19   21                                                       
CONECT   16   20   22                                                       
CONECT   17    1    2   23                                                  
CONECT   18    3    4   24                                                  
CONECT   19   11   12   15                                                  
CONECT   20   13   14   16                                                  
CONECT   21   15   25   29   38                                             
CONECT   22   16   28   30   39                                             
CONECT   23   17   26   32   40                                             
CONECT   24   18   27   31   41                                             
CONECT   25   21   31   33                                                  
CONECT   26   23   30   34                                                  
CONECT   27   24   32   35                                                  
CONECT   28   22   36   37                                                  
CONECT   29   21                                                            
CONECT   30   22   26                                                       
CONECT   31   24   25                                                       
CONECT   32   23   27                                                       
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   28                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₈N₄O₅

Average Mass

510.635

Monoisotopic Mass

510.28422034

IUPAC Name

(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-phenylpropanoic acid

Traditional Name

(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](N)(CC1=CC=CC=C1)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@]([H])(C(C)C)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C28H38N4O5/c1-17(2)23(26(34)30-22(28(36)37)16-20-13-9-6-10-14-20)32-27(35)24(18(3)4)31-25(33)21(29)15-19-11-7-5-8-12-19/h5-14,17-18,21-24H,15-16,29H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)/t21-,22+,23-,24+/m1/s1

InChI Key

DEUGGGVTLCYZPU-QPXUXIHVSA-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
Phenylalanine or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Fatty acyl
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	0.68	ALOGPS
logP	2.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.09 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	141.18 m³·mol⁻¹	ChemAxon
Polarizability	55.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	291.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	101.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	592.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	438.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	513.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	170.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1873.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	109.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	298.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	254.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	182.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	160.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	182.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	141.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	143.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	365.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1180.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1097.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard non polar	2025-10-23	1402.04
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_2	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1451.61
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_3	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	809.824
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_4	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1889.36
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_5	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard non polar	2025-10-23	2073.63
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_6	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2830.19
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_7	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	664.359
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_8	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	3062.88
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_9	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard non polar	2025-10-23	732.452
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_10	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1276.76
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_11	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1110.88
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_12	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1481.57
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_13	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1992.05
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_14	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1087.67
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_15	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	2000.43
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_16	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard non polar	2025-10-23	2580.24
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_17	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1625.13
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_18	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	959.482
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_19	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	250.77
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_20	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	643.929
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_21	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	2636.6
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_22	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1817.86
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_23	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard non polar	2025-10-23	1751.65
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_24	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1782.17
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_25	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2515.59
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_26	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1634.0
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_27	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2051.85
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_28	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1727.37
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_29	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	3114.92
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_30	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1840.29
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_31	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1407.21
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_32	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	-261.613
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_33	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2571.82
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_34	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1698.31
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_35	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	2858.42
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_36	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	2225.61
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_37	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	3398.5
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_38	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1925.75
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_39	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1369.47
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_40	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2763.61
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_41	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	1951.45
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_42	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	3303.48
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_43	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2892.04
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_44	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1457.81
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_45	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard non polar	2025-10-23	2367.74
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_46	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1296.17
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_1	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard polar	2025-10-23	910.685
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_2	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1842.22
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_3	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2399.26
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_4	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2281.87
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_5	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard polar	2025-10-23	838.714
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_6	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1162.94
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_7	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	1409.05
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_8	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2065.58
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_9	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard polar	2025-10-23	3716.2
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_10	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1781.67
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_11	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2367.46
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_12	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1205.11
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_13	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	1977.19
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_14	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	1796.88
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_15	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2828.2
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_16	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard polar	2025-10-23	1982.73
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_17	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2397.91
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_18	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1925.47
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_19	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1133.32
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_20	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2214.3
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_21	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	3485.68
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_22	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2199.7
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_23	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C	standard polar	2025-10-23	2260.13
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_24	CC(C)[C@H](N=C(O)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	187.323
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_25	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1389.07
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_26	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2207.87
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_27	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3139.23
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_28	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	1199.39
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_29	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2001.99
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_30	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2367.09
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_31	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@H](N)CC1=CC=CC=C1)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2203.18
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_32	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1972.37
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_33	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1749.83
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_34	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2509.96
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_35	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	5094.76
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_36	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	421.699
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_37	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2102.56
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_38	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1285.37
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_39	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2775.85
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_40	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1052.05
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_41	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2615.99
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_42	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	562.917
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_43	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2989.69
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_44	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3139.97
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_45	CC(C)[C@H](N=C(O[Si](C)(C)C)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C	standard polar	2025-10-23	2532.03
Gas Chromatography	D-Phe-l-Val-d-Val-l-Phe_TMS_46	CC(C)[C@H](N=C(O)[C@@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](C(=N[C@@H](CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(C)C)O[Si](C)(C)C	standard polar	2025-10-23	829.772

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682731

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for D-Phe-l-Val-d-Val-l-Phe (MMDBc0026096)

MOL for #<Metabolite:0x000056153368a5d0>

3D MOL for #<Metabolite:0x000056153368a5d0>

3D SDF for #<Metabolite:0x000056153368a5d0>

3D-SDF for #<Metabolite:0x000056153368a5d0>

PDB for #<Metabolite:0x000056153368a5d0>

3D PDB for #<Metabolite:0x000056153368a5d0>

SMILES for #<Metabolite:0x000056153368a5d0>

INCHI for #<Metabolite:0x000056153368a5d0>

Structure for #<Metabolite:0x000056153368a5d0>

3D Structure for #<Metabolite:0x000056153368a5d0>