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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:49:37 UTC

Update Date

2021-09-26 23:08:31 UTC

HMDB ID

HMDB0254492

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Met-leu-phe

Description

Met-leu-phe belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Met-leu-phe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Met-leu-phe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Met-leu-phe is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112115492D          

 28 28  0  0  0  0            999 V2000
    3.2348   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -1.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -0.4274    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0254532
     RDKit          3D
Methionyl-leucyl-phenylalanine
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.6034   -1.0233   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    0.7294   -3.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    1.3193   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6937   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1541    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    2.5718    0.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.3564    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9145    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.8222    1.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.1020    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.0131    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -0.8485    3.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.6148    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.4719    5.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.2023    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.4033    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -0.8183    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.5107   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -0.4642   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.1591   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.1457   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    1.4349   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520    0.4197   -3.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.8768   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -1.1827   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.5273    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.5263    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145   -1.4085   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.1446   -3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.4387   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -1.5565   -3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    1.2292   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    2.4172   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.4100   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.8945   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.9469    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.9109    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.9380   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.8267    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.1175    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.3144    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.0439    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.9313    3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.4928    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.4935    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.2829    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.3814    5.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3487    5.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.4217    5.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.8332    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.5282    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.4026   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.4145   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.9809   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    2.4762   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.6435   -4.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -1.6721   -4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.2328   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -2.1365   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
M  END

  Mrv1652309112115492D          

 28 28  0  0  0  0            999 V2000
    3.2348   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -1.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9121   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6916   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -0.4274    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254492

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)

> <INCHI_KEY>
CHDYFPCQVUOJEB-UHFFFAOYSA-N

> <FORMULA>
C20H31N3O4S

> <MOLECULAR_WEIGHT>
409.55

> <EXACT_MASS>
409.203527664

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35521231463602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.3542025829187182

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.673463507418017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.754844546179431

> <JCHEM_PKA_STRONGEST_BASIC>
8.114983984426708

> <JCHEM_POLAR_SURFACE_AREA>
121.52

> <JCHEM_REFRACTIVITY>
110.47339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
met-leu-phe

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254532
     RDKit          3D
Methionyl-leucyl-phenylalanine
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.6034   -1.0233   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    0.7294   -3.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    1.3193   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6937   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1541    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    2.5718    0.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.3564    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9145    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.8222    1.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.1020    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.0131    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -0.8485    3.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.6148    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.4719    5.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.2023    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.4033    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -0.8183    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.5107   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -0.4642   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.1591   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.1457   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    1.4349   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520    0.4197   -3.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.8768   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -1.1827   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.5273    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.5263    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145   -1.4085   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.1446   -3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.4387   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -1.5565   -3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    1.2292   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    2.4172   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.4100   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.8945   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.9469    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.9109    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.9380   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.8267    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.1175    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.3144    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.0439    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.9313    3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.4928    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.4935    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.2829    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.3814    5.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3487    5.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.4217    5.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.8332    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.5282    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.4026   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.4145   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.9809   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    2.4762   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.6435   -4.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -1.6721   -4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.2328   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -2.1365   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.038  -5.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.493  -6.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.784  -7.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.658  -5.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.367  -3.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.911  -3.318   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.620  -1.806   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.747  -4.326   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.292  -3.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.128  -4.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.673  -4.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.509  -5.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.947  -4.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.238  -3.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.073  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.382  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.546  -1.806   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.165  -1.302   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.531  -2.814   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.986  -3.318   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.277  -4.830   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.150  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.605  -2.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.769  -1.806   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      16.224  -2.310   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      17.389  -1.302   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.859  -0.798   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0254532
HETATM    1  C1  UNL     1       6.603  -1.023  -3.299  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.229   0.729  -3.243  1.00  0.00           S  
HETATM    3  C2  UNL     1       5.801   1.319  -1.587  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.500   0.694  -1.133  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.095   1.154   0.244  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.914   2.572   0.278  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.964   0.356   0.724  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.103  -0.915   0.629  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.774   0.822   1.265  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.709  -0.102   1.711  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.572  -0.013   3.184  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.421  -0.849   3.893  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.840  -0.615   3.527  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.288  -0.472   5.386  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.536   0.202   0.997  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.860   1.403   0.822  1.00  0.00           O  
HETATM   17  N3  UNL     1      -1.377  -0.818   0.493  1.00  0.00           N  
HETATM   18  C12 UNL     1      -2.618  -0.511  -0.227  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.319  -0.464  -1.725  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.573  -0.159  -2.438  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.009   1.146  -2.652  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.171   1.435  -3.340  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.952   0.420  -3.847  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.514  -0.877  -3.632  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.369  -1.183  -2.955  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.612  -1.527   0.096  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.328  -2.526   0.774  1.00  0.00           O  
HETATM   28  O4  UNL     1      -4.914  -1.408  -0.344  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.547  -1.145  -3.896  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.751  -1.439  -2.295  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.769  -1.556  -3.832  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.596   1.229  -0.852  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.587   2.417  -1.704  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.639  -0.410  -1.074  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.681   0.894  -1.835  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.007   0.947   0.889  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.225   2.911   0.958  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.782   2.938  -0.695  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.566   1.827   1.384  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.063  -1.118   1.442  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.589  -0.314   3.620  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.410   1.044   3.538  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.129  -1.931   3.787  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.301  -1.493   3.011  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.492  -0.494   4.457  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.061   0.283   2.938  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.587  -1.381   5.987  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.799  -0.349   5.566  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.862   0.422   5.633  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.164  -1.833   0.603  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.895   0.528   0.024  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.848  -1.403  -2.066  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.637   0.415  -1.870  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.436   1.981  -2.278  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.471   2.476  -3.481  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.857   0.643  -4.383  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.126  -1.672  -4.028  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.099  -2.233  -2.832  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.610  -2.137  -0.315  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37   38
CONECT    7    8    8    9
CONECT    9   10   39
CONECT   10   11   15   40
CONECT   11   12   41   42
CONECT   12   13   14   43
CONECT   13   44   45   46
CONECT   14   47   48   49
CONECT   15   16   16   17
CONECT   17   18   50
CONECT   18   19   26   51
CONECT   19   20   52   53
CONECT   20   21   21   25
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   24   56
CONECT   24   25   25   57
CONECT   25   58
CONECT   26   27   27   28
CONECT   28   59
END

HMDB0254532
     RDKit          3D
Methionyl-leucyl-phenylalanine
 59 59  0  0  0  0  0  0  0  0999 V2000
    6.6034   -1.0233   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    0.7294   -3.2428 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    1.3193   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6937   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.1541    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    2.5718    0.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.3564    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -0.9145    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    0.8222    1.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.1020    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.0131    3.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -0.8485    3.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -0.6148    3.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.4719    5.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    0.2023    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.4033    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -0.8183    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.5107   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -0.4642   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.1591   -2.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.1457   -2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    1.4349   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520    0.4197   -3.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.8768   -3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -1.1827   -2.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.5273    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -2.5263    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145   -1.4085   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.1446   -3.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.4387   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -1.5565   -3.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    1.2292   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    2.4172   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.4100   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.8945   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.9469    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    2.9109    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.9380   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.8267    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.1175    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.3144    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.0439    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.9313    3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.4928    3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.4935    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.2829    2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.3814    5.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3487    5.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.4217    5.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.8332    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.5282    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.4026   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    0.4145   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.9809   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    2.4762   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.6435   -4.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263   -1.6721   -4.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -2.2328   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -2.1365   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 26 28  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 28 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁N₃O₄S

Average Molecular Weight

409.55

Monoisotopic Molecular Weight

409.203527664

IUPAC Name

2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid

Traditional Name

met-leu-phe

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)

InChI Key

CHDYFPCQVUOJEB-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
Phenylalanine or derivatives
Leucine or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Monocarboxylic acid or derivatives
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-0.07	ALOGPS
logP	-0.35	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	8.11	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	12	ChemAxon
Refractivity	110.47 m³·mol⁻¹	ChemAxon
Polarizability	44.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	199.539	30932474
DeepCCS	[M-H]-	196.911	30932474
DeepCCS	[M-2H]-	231.735	30932474
DeepCCS	[M+Na]+	208.025	30932474
AllCCS	[M+H]+	200.4	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.2	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	191.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Met-leu-phe,1TMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3088.2	Semi standard non polar	33892256
Met-leu-phe,1TMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2937.5	Standard non polar	33892256
Met-leu-phe,1TMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	4913.6	Standard polar	33892256
Met-leu-phe,1TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3148.2	Semi standard non polar	33892256
Met-leu-phe,1TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2991.8	Standard non polar	33892256
Met-leu-phe,1TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4514.5	Standard polar	33892256
Met-leu-phe,1TMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3065.1	Semi standard non polar	33892256
Met-leu-phe,1TMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3009.3	Standard non polar	33892256
Met-leu-phe,1TMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4811.0	Standard polar	33892256
Met-leu-phe,1TMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3101.5	Semi standard non polar	33892256
Met-leu-phe,1TMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2968.3	Standard non polar	33892256
Met-leu-phe,1TMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4955.2	Standard polar	33892256
Met-leu-phe,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3107.0	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3033.1	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #1	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	4138.7	Standard polar	33892256
Met-leu-phe,2TMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2984.1	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3040.1	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4484.6	Standard polar	33892256
Met-leu-phe,2TMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3033.6	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3005.6	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4650.3	Standard polar	33892256
Met-leu-phe,2TMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3223.2	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3115.8	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4308.9	Standard polar	33892256
Met-leu-phe,2TMS,isomer #5	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3095.4	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #5	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3069.9	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #5	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4218.9	Standard polar	33892256
Met-leu-phe,2TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3112.0	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3064.2	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #6	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4206.4	Standard polar	33892256
Met-leu-phe,2TMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3014.7	Semi standard non polar	33892256
Met-leu-phe,2TMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3064.9	Standard non polar	33892256
Met-leu-phe,2TMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	4535.9	Standard polar	33892256
Met-leu-phe,3TMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3189.8	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3148.7	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3961.7	Standard polar	33892256
Met-leu-phe,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3035.0	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3114.8	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #2	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3865.2	Standard polar	33892256
Met-leu-phe,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3050.5	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3094.6	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3881.7	Standard polar	33892256
Met-leu-phe,3TMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2968.8	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3092.1	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4305.3	Standard polar	33892256
Met-leu-phe,3TMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3221.0	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3182.5	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4051.9	Standard polar	33892256
Met-leu-phe,3TMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3212.6	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3187.9	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4034.6	Standard polar	33892256
Met-leu-phe,3TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3080.0	Semi standard non polar	33892256
Met-leu-phe,3TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3143.9	Standard non polar	33892256
Met-leu-phe,3TMS,isomer #7	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3965.9	Standard polar	33892256
Met-leu-phe,4TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3218.4	Semi standard non polar	33892256
Met-leu-phe,4TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3227.2	Standard non polar	33892256
Met-leu-phe,4TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3727.0	Standard polar	33892256
Met-leu-phe,4TMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3183.2	Semi standard non polar	33892256
Met-leu-phe,4TMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3219.9	Standard non polar	33892256
Met-leu-phe,4TMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3734.3	Standard polar	33892256
Met-leu-phe,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3040.0	Semi standard non polar	33892256
Met-leu-phe,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3182.1	Standard non polar	33892256
Met-leu-phe,4TMS,isomer #3	CSCCC(N[Si](C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3661.0	Standard polar	33892256
Met-leu-phe,4TMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3246.0	Semi standard non polar	33892256
Met-leu-phe,4TMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3255.4	Standard non polar	33892256
Met-leu-phe,4TMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3818.3	Standard polar	33892256
Met-leu-phe,5TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3228.8	Semi standard non polar	33892256
Met-leu-phe,5TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3302.3	Standard non polar	33892256
Met-leu-phe,5TMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3553.2	Standard polar	33892256
Met-leu-phe,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3380.9	Semi standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3140.9	Standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #1	CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4906.2	Standard polar	33892256
Met-leu-phe,1TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3382.1	Semi standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	3177.7	Standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4508.5	Standard polar	33892256
Met-leu-phe,1TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3342.2	Semi standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3184.4	Standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #3	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4796.4	Standard polar	33892256
Met-leu-phe,1TBDMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3384.0	Semi standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3148.0	Standard non polar	33892256
Met-leu-phe,1TBDMS,isomer #4	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4921.0	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3376.8	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #1	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4226.5	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3515.5	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.5	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #2	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4531.8	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.7	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.0	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #3	CSCCC(N)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4654.9	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.7	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.0	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #4	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4330.0	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #5	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3577.6	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #5	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3394.1	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #5	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4288.6	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3593.7	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3386.8	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #6	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4276.9	Standard polar	33892256
Met-leu-phe,2TBDMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3558.4	Semi standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.5	Standard non polar	33892256
Met-leu-phe,2TBDMS,isomer #7	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4570.0	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3889.8	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3603.9	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #1	CSCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4080.9	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.9	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3586.1	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #2	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4044.7	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3722.5	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.4	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.7	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3704.5	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.4	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #4	CSCCC(N)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4389.8	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.9	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3638.8	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #5	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4155.4	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3931.5	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3620.1	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #6	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4137.9	Standard polar	33892256
Met-leu-phe,3TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3772.6	Semi standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.4	Standard non polar	33892256
Met-leu-phe,3TBDMS,isomer #7	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.6	Standard polar	33892256
Met-leu-phe,4TBDMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4071.5	Semi standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.9	Standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #1	CSCCC(C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3939.8	Standard polar	33892256
Met-leu-phe,4TBDMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4067.5	Semi standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.1	Standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #2	CSCCC(C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.3	Standard polar	33892256
Met-leu-phe,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.3	Semi standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.6	Standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #3	CSCCC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3933.5	Standard polar	33892256
Met-leu-phe,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4152.9	Semi standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3835.4	Standard non polar	33892256
Met-leu-phe,4TBDMS,isomer #4	CSCCC(C(=O)N(C(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4021.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Met-leu-phe GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-9426000000-f9d986247327bf8b1c3a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Met-leu-phe GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Met-leu-phe 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 - Met-leu-phe 10V, Positive-QTOF	splash10-03dj-0070900000-2bdb0e8fd7a7ea5e122a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-leu-phe 20V, Positive-QTOF	splash10-02ti-4791200000-a45dd3b2e996adaebcd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-leu-phe 40V, Positive-QTOF	splash10-0uki-9700000000-fcdba9f1d266599a4e25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-leu-phe 10V, Negative-QTOF	splash10-0a4i-0000900000-d23dc6315aaf1481fc64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-leu-phe 20V, Negative-QTOF	splash10-0bt9-4755900000-32628fef1e28a61cc713	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-leu-phe 40V, Negative-QTOF	splash10-0002-8920000000-b96100535b5e67b7f5df	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4105

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Met-leu-phe (HMDB0254492)

MOL for HMDB0254492 (Met-leu-phe)

3D MOL for HMDB0254492 (Met-leu-phe)

3D SDF for HMDB0254492 (Met-leu-phe)

3D-SDF for HMDB0254492 (Met-leu-phe)

PDB for HMDB0254492 (Met-leu-phe)

3D PDB for HMDB0254492 (Met-leu-phe)

SMILES for HMDB0254492 (Met-leu-phe)

INCHI for HMDB0254492 (Met-leu-phe)

Structure for HMDB0254492 (Met-leu-phe)

3D Structure for HMDB0254492 (Met-leu-phe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra