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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:16:22 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094676

Secondary Accession Numbers

HMDB94676

Metabolite Identification

Common Name

Val-Val-Val

Description

2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid 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. 2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoic acid is a very strong basic compound (based on its pKa).

Structure

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

HMDB0094676
     RDKit          3D
Val-Val-Val
 51 50  0  0  0  0  0  0  0  0999 V2000
   -3.2606    1.8028    3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.7059    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.6977    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.3427    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4272    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.1602    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.3347    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.4784    0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.9888    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -0.0718   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9325   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.2194   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.7356   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.3809   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.0682    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    2.3290   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.0667   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.5231   -3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.0526   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -2.3847    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -3.1264   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -3.2432    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    2.2178    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.8893    4.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.5919    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.9702    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    3.7064    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.7543    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.4510    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -0.4084    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -0.4773    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.1462    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.3495   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.0391    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.0120    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.5229   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    2.5051   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.7554   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.4929   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.1693   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.7220   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.8440   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.1017   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    2.0932   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -2.2945   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -3.0564    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -4.2500   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -2.8903   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -4.3061    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8934    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -3.0270    1.9309 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END


  Mrv1533004251517362D          

 22 21  0  0  0  0            999 V2000
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -6.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -3.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N3O4/c1-7(2)10(16)13(19)17-11(8(3)4)14(20)18-12(9(5)6)15(21)22/h7-12H,16H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)

> <INCHI_KEY>
LSLXWOCIIFUZCQ-UHFFFAOYSA-N

> <FORMULA>
C15H29N3O4

> <MOLECULAR_WEIGHT>
315.414

> <EXACT_MASS>
315.215806426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
33.943281610590475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.253801299823766

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.738697429408578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.645577708002347

> <JCHEM_PKA_STRONGEST_BASIC>
8.213548959743102

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
82.07889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094676
     RDKit          3D
Val-Val-Val
 51 50  0  0  0  0  0  0  0  0999 V2000
   -3.2606    1.8028    3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.7059    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.6977    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.3427    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4272    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.1602    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.3347    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.4784    0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.9888    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -0.0718   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9325   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.2194   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.7356   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.3809   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.0682    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    2.3290   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.0667   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.5231   -3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.0526   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -2.3847    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -3.1264   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -3.2432    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    2.2178    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.8893    4.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.5919    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.9702    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    3.7064    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.7543    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.4510    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -0.4084    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -0.4773    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.1462    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.3495   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.0391    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.0120    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.5229   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    2.5051   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.7554   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.4929   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.1693   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.7220   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.8440   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.1017   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    2.0932   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -2.2945   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -3.0564    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -4.2500   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -2.8903   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -4.3061    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8934    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -3.0270    1.9309 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.940 -10.831   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.529 -11.471   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.379  -9.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.119 -12.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.228 -13.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.639 -12.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.338  -8.695   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.078 -11.258   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.667 -11.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.147 -11.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.297 -13.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.927  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.818  -8.268   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.407  -8.909   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.159  -7.414   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    4                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0094676
HETATM    1  C1  UNL     1      -3.261   1.803   3.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.730   1.706   2.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.998   2.698   1.607  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.583   0.343   1.858  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.082   0.427   0.499  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.202  -0.160   1.853  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.518  -0.335   2.898  1.00  0.00           O  
HETATM    8  N2  UNL     1      -1.568  -0.478   0.630  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.177  -0.989   0.562  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.656  -0.072  -0.212  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.102   0.933  -0.759  1.00  0.00           O  
HETATM   12  N3  UNL     1       2.046  -0.219  -0.397  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.827   0.736  -1.187  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.847   1.381  -0.320  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.930   1.068   0.900  1.00  0.00           O  
HETATM   16  O4  UNL     1       4.731   2.329  -0.795  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.459   0.067  -2.380  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.415  -0.523  -3.275  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.281   1.053  -3.179  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.279  -2.385   0.017  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.996  -3.126  -0.136  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.213  -3.243   0.861  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.217   2.218   3.937  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.388   0.889   4.470  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.893   2.592   4.384  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.813   1.970   2.412  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.444   3.706   1.741  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.916   2.754   1.839  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.113   2.451   0.514  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.225  -0.408   2.380  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.266  -0.477   0.057  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.819   1.146   0.386  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.096  -0.350  -0.251  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.162  -1.039   1.616  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.564  -1.012   0.034  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.142   1.523  -1.562  1.00  0.00           H  
HETATM   37  H15 UNL     1       5.612   2.505  -0.336  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.125  -0.755  -2.022  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.019  -1.493  -2.911  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.552   0.169  -3.427  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.814  -0.722  -4.309  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.259   0.844  -4.269  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.332   1.102  -2.798  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.869   2.093  -3.067  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.727  -2.295  -1.016  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.668  -3.056   0.769  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.811  -4.250  -0.197  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.601  -2.890  -1.012  1.00  0.00           H  
HETATM   49  H27 UNL     1      -1.100  -4.306   0.657  1.00  0.00           H  
HETATM   50  H28 UNL     1      -2.267  -2.893   0.764  1.00  0.00           H  
HETATM   51  H29 UNL     1      -0.925  -3.027   1.931  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5    6   30
CONECT    5   31   32
CONECT    6    7    7    8
CONECT    8    9   33
CONECT    9   10   20   34
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   17   36
CONECT   14   15   15   16
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39   40   41
CONECT   19   42   43   44
CONECT   20   21   22   45
CONECT   21   46   47   48
CONECT   22   49   50   51
END

HMDB0094676
     RDKit          3D
Val-Val-Val
 51 50  0  0  0  0  0  0  0  0999 V2000
   -3.2606    1.8028    3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.7059    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    2.6977    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    0.3427    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4272    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.1602    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.3347    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.4784    0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.9888    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -0.0718   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    0.9325   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.2194   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.7356   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    1.3809   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    1.0682    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    2.3290   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.0667   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.5231   -3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.0526   -3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -2.3847    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -3.1264   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -3.2432    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    2.2178    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.8893    4.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    2.5919    4.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    1.9702    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    3.7064    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    2.7543    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.4510    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -0.4084    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659   -0.4773    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.1462    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -0.3495   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.0391    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.0120    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.5229   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    2.5051   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.7554   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -1.4929   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.1693   -3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.7220   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.8440   -4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.1017   -2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    2.0932   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -2.2945   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -3.0564    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -4.2500   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -2.8903   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -4.3061    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -2.8934    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -3.0270    1.9309 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-3-methylbutanoate	Generator
Valylvalylvaline	MeSH
Valyl-valyl-valine	MeSH

Chemical Formula

C₁₅H₂₉N₃O₄

Average Molecular Weight

315.414

Monoisotopic Molecular Weight

315.215806426

IUPAC Name

2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

Traditional Name

2-[2-(2-amino-3-methylbutanamido)-3-methylbutanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C15H29N3O4/c1-7(2)10(16)13(19)17-11(8(3)4)14(20)18-12(9(5)6)15(21)22/h7-12H,16H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)

InChI Key

LSLXWOCIIFUZCQ-UHFFFAOYSA-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
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Amine
Primary amine
Organooxygen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

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
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.08 m³·mol⁻¹	ChemAxon
Polarizability	33.94 Å³	ChemAxon
Number of Rings	0	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]+	177.251	31661259
DarkChem	[M-H]-	172.752	31661259
DeepCCS	[M+H]+	181.645	30932474
DeepCCS	[M-H]-	179.287	30932474
DeepCCS	[M-2H]-	212.173	30932474
DeepCCS	[M+Na]+	187.738	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	170.2	32859911
AllCCS	[M+NH4]+	174.9	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.36 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1183 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1645.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	331.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	399.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	741.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	393.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1098.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	225.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	323.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	58.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Val-Val-Val	CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O	3151.3	Standard polar	33892256
Val-Val-Val	CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O	2127.7	Standard non polar	33892256
Val-Val-Val	CC(C)C(N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O	2198.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Val-Val-Val,1TMS,isomer #1	CC(C)C(N)C(=O)NC(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C	2301.2	Semi standard non polar	33892256
Val-Val-Val,1TMS,isomer #2	CC(C)C(NC(=O)C(NC(=O)C(N[Si](C)(C)C)C(C)C)C(C)C)C(=O)O	2346.3	Semi standard non polar	33892256
Val-Val-Val,1TMS,isomer #3	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O)C(C)C)C(C)C)[Si](C)(C)C	2271.1	Semi standard non polar	33892256
Val-Val-Val,1TMS,isomer #4	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	2316.4	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2359.7	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2284.4	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2960.2	Standard polar	33892256
Val-Val-Val,2TMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	2242.9	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	2339.1	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C)C(C)C)[Si](C)(C)C	3387.6	Standard polar	33892256
Val-Val-Val,2TMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	2278.4	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	2281.3	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	3540.6	Standard polar	33892256
Val-Val-Val,2TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	2371.0	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	2294.4	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #4	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C	3016.0	Standard polar	33892256
Val-Val-Val,2TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O	2349.0	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O	2293.7	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O	3046.5	Standard polar	33892256
Val-Val-Val,2TMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	2503.7	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	2334.9	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	3157.1	Standard polar	33892256
Val-Val-Val,2TMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2264.4	Semi standard non polar	33892256
Val-Val-Val,2TMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2338.4	Standard non polar	33892256
Val-Val-Val,2TMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3414.3	Standard polar	33892256
Val-Val-Val,3TMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2298.8	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2389.5	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2732.2	Standard polar	33892256
Val-Val-Val,3TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2437.9	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2411.7	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C)C(C)C	2839.8	Standard polar	33892256
Val-Val-Val,3TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	2322.9	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	2377.6	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #3	CC(C)C(N[Si](C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C	2748.1	Standard polar	33892256
Val-Val-Val,3TMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2246.3	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2432.4	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	3232.8	Standard polar	33892256
Val-Val-Val,3TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2473.6	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2431.7	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C	2899.2	Standard polar	33892256
Val-Val-Val,3TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2345.0	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2394.2	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #6	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2809.7	Standard polar	33892256
Val-Val-Val,3TMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2450.1	Semi standard non polar	33892256
Val-Val-Val,3TMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2420.1	Standard non polar	33892256
Val-Val-Val,3TMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2927.2	Standard polar	33892256
Val-Val-Val,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2328.7	Semi standard non polar	33892256
Val-Val-Val,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2500.0	Standard non polar	33892256
Val-Val-Val,4TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C	2557.5	Standard polar	33892256
Val-Val-Val,4TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2417.7	Semi standard non polar	33892256
Val-Val-Val,4TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2527.0	Standard non polar	33892256
Val-Val-Val,4TMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2625.6	Standard polar	33892256
Val-Val-Val,4TMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2416.0	Semi standard non polar	33892256
Val-Val-Val,4TMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2524.6	Standard non polar	33892256
Val-Val-Val,4TMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C)C(C)C)[Si](C)(C)C	2630.3	Standard polar	33892256
Val-Val-Val,4TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2495.2	Semi standard non polar	33892256
Val-Val-Val,4TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2536.0	Standard non polar	33892256
Val-Val-Val,4TMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2697.0	Standard polar	33892256
Val-Val-Val,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2523.8	Semi standard non polar	33892256
Val-Val-Val,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2646.8	Standard non polar	33892256
Val-Val-Val,5TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2491.7	Standard polar	33892256
Val-Val-Val,1TBDMS,isomer #1	CC(C)C(N)C(=O)NC(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C	2518.0	Semi standard non polar	33892256
Val-Val-Val,1TBDMS,isomer #2	CC(C)C(NC(=O)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)C(=O)O	2564.9	Semi standard non polar	33892256
Val-Val-Val,1TBDMS,isomer #3	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2497.2	Semi standard non polar	33892256
Val-Val-Val,1TBDMS,isomer #4	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2536.9	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2771.8	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2655.9	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #1	CC(C)C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3101.4	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2681.4	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2703.8	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #2	CC(C)C(N)C(=O)N(C(C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3453.1	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2716.6	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2658.9	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #3	CC(C)C(N)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	3563.8	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #4	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2790.2	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #4	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2644.4	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #4	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	3143.9	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2779.4	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2639.9	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3166.2	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	2910.1	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	2681.3	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #6	CC(C)C(NC(=O)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C(=O)O	3234.0	Standard polar	33892256
Val-Val-Val,2TBDMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2698.1	Semi standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2683.3	Standard non polar	33892256
Val-Val-Val,2TBDMS,isomer #7	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3481.6	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2913.6	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2906.0	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #1	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3034.1	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3084.3	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	2930.3	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3071.4	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2932.7	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2902.1	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #3	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)NC(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	3042.4	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2880.0	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2942.8	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #4	CC(C)C(N)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3407.9	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	3112.5	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	2929.0	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #5	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C	3102.6	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2937.1	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2892.9	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #6	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3083.0	Standard polar	33892256
Val-Val-Val,3TBDMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3116.2	Semi standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2926.3	Standard non polar	33892256
Val-Val-Val,3TBDMS,isomer #7	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3129.6	Standard polar	33892256
Val-Val-Val,4TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3114.2	Semi standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3166.1	Standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2982.7	Standard polar	33892256
Val-Val-Val,4TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3298.3	Semi standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3187.9	Standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #2	CC(C)C(NC(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2989.8	Standard polar	33892256
Val-Val-Val,4TBDMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3306.3	Semi standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	3189.0	Standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #3	CC(C)C(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C	2987.7	Standard polar	33892256
Val-Val-Val,4TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.4	Semi standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3185.8	Standard non polar	33892256
Val-Val-Val,4TBDMS,isomer #4	CC(C)C(C(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.9	Standard polar	33892256
Val-Val-Val,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.3	Semi standard non polar	33892256
Val-Val-Val,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3454.8	Standard non polar	33892256
Val-Val-Val,5TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(C(C)C)N(C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Val-Val GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9540000000-4025b88bfde178bd17a4	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Val-Val GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9414000000-9fc502af12663d4aa665	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Val-Val-Val 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 - Val-Val-Val 10V, Negative-QTOF	splash10-03k9-0379000000-bb249e121602d2e75144	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 20V, Negative-QTOF	splash10-01ba-4972000000-b200b634ab82b1d433c4	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 40V, Negative-QTOF	splash10-00xr-9800000000-7501489948a3b9084153	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 10V, Positive-QTOF	splash10-00di-8985000000-2d2ab880f350330ae09b	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 20V, Positive-QTOF	splash10-00di-9400000000-efa4b7e8e7ed57387538	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 40V, Positive-QTOF	splash10-05fr-9000000000-14f94aa6592393db75a0	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 10V, Negative-QTOF	splash10-03dj-0189000000-583d5ec156bac7cb2462	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 20V, Negative-QTOF	splash10-02t9-2922000000-7d42fdd38d99283dcd33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 40V, Negative-QTOF	splash10-00ov-5900000000-a6871c3317ea2d6053dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 10V, Positive-QTOF	splash10-014i-1729000000-b349103e91845a04775d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 20V, Positive-QTOF	splash10-00xr-8962000000-077cc8560024a45ba3fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Val-Val-Val 40V, Positive-QTOF	splash10-0kmi-9300000000-1329e6ef427ae7d0aaf8	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

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

235009

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Val-Val-Val (HMDB0094676)

MOL for HMDB0094676 (Val-Val-Val)

3D MOL for HMDB0094676 (Val-Val-Val)

3D SDF for HMDB0094676 (Val-Val-Val)

3D-SDF for HMDB0094676 (Val-Val-Val)

PDB for HMDB0094676 (Val-Val-Val)

3D PDB for HMDB0094676 (Val-Val-Val)

SMILES for HMDB0094676 (Val-Val-Val)

INCHI for HMDB0094676 (Val-Val-Val)

Structure for HMDB0094676 (Val-Val-Val)

3D Structure for HMDB0094676 (Val-Val-Val)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra