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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:20 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029006

Secondary Accession Numbers

HMDB29006

Metabolite Identification

Common Name

Phenylalanyltryptophan

Description

Phenylalanyltryptophan, also known as FW or L-phe-L-TRP, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Phenylalanyltryptophan has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make phenylalanyltryptophan a potential biomarker for the consumption of these foods. Phenylalanyltryptophan is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Phenylalanyltryptophan.

Structure

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


  Mrv1652304062014062D          

 26 28  0  0  0  0            999 V2000
 9998.1832 9999.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410000.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6115 9999.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9999.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.753710000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9998.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110001.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410001.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611510001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183210001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.464810000.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9998.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1834 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9998.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183210000.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.378510001.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.571610001.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.159110000.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7111 9999.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.352010000.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0972 9999.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6492 9998.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4562 9999.0633    0.0000 C   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  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6 16  1  0  0  0  0
  1 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

HMDB0029006
     RDKit          3D
Phenylalanyltryptophan
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4880    2.5983    1.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.6740    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7161    0.5643    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -0.3822    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.5117   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -2.3995   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -2.1417   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.0176   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.1498   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    1.0857   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.3812   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.3364    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.7646   -0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065   -0.2798    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.9330    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.1045   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -2.3519   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.3937   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -1.1829   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -0.1018    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.7951    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.5955    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4962    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.7641   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    2.9869   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.5308   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.3045    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.0657    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.2621   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    1.0027    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.0498    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.7642    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -3.2717   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -2.8379   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -0.8168   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.7323   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.9023    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.1838   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0122    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.1826    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.6693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -3.1476   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -1.9030   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0480    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    1.6508    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.2518    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    2.1554   -2.1162 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
  9  4  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
M  END


  Mrv1652304062014062D          

 26 28  0  0  0  0            999 V2000
 9998.1832 9999.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410000.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6115 9999.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9999.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.753710000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9998.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110001.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410001.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611510001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183210001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.464810000.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9998.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1834 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9998.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183210000.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.378510001.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.571610001.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.159110000.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7111 9999.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.352010000.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0972 9999.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6492 9998.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4562 9999.0633    0.0000 C   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  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6 16  1  0  0  0  0
  1 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029006

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

> <INCHI_KEY>
JMCOUWKXLXDERB-WMZOPIPTSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.406

> <EXACT_MASS>
351.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.601762630506606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.032459887026007175

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.657754435753343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8391124557889653

> <JCHEM_PKA_STRONGEST_BASIC>
8.009689937760344

> <JCHEM_POLAR_SURFACE_AREA>
108.20999999999998

> <JCHEM_REFRACTIVITY>
98.11920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029006
     RDKit          3D
Phenylalanyltryptophan
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4880    2.5983    1.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.6740    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7161    0.5643    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -0.3822    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.5117   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -2.3995   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -2.1417   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.0176   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.1498   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    1.0857   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.3812   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.3364    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.7646   -0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065   -0.2798    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.9330    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.1045   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -2.3519   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.3937   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -1.1829   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -0.1018    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.7951    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.5955    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4962    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.7641   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    2.9869   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.5308   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.3045    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.0657    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.2621   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    1.0027    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.0498    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.7642    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -3.2717   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -2.8379   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -0.8168   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.7323   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.9023    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.1838   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0122    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.1826    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.6693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -3.1476   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -1.9030   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0480    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    1.6508    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.2518    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    2.1554   -2.1162 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
  9  4  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8663.2758666.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6088667.027   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8665.9418666.256   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8667.2758667.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8668.6088666.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.9408667.027   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8668.6088664.715   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8667.2758668.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8664.6088668.566   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8665.9418669.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8663.2758669.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8661.9348667.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8673.9438664.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.6098663.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.2758664.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.2758666.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.6098667.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8673.9438666.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.7738668.541   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8660.2678668.861   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8659.4978667.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8660.5278666.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8657.9908667.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8657.5158665.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8658.5458664.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.0528664.918   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   16                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   22   19                                                  
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    6                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12   20                                                       
CONECT   20   21   19                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21   12   26                                                  
CONECT   23   24   21                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0029006
HETATM    1  N1  UNL     1       2.488   2.598   1.667  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.926   1.674   0.623  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.716   0.564   1.277  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.173  -0.382   0.264  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.448  -1.512  -0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.875  -2.399  -0.986  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.045  -2.142  -1.646  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.815  -1.018  -1.387  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.344  -0.150  -0.416  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.746   1.086  -0.046  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.833   0.381  -1.080  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.474   1.336   0.515  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.700   0.765  -0.129  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.207  -0.280   0.819  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.422  -0.933   0.320  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.510  -2.104  -0.445  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.799  -2.352  -0.727  1.00  0.00           N  
HETATM   18  C14 UNL     1      -4.554  -1.394  -0.179  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.937  -1.183  -0.154  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.435  -0.102   0.519  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.623   0.795   1.178  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.268   0.596   1.156  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.734  -0.496   0.479  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.624   1.764  -0.609  1.00  0.00           C  
HETATM   25  O2  UNL     1      -1.397   2.987  -0.316  1.00  0.00           O  
HETATM   26  O3  UNL     1      -2.747   1.531  -1.374  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.821   3.304   1.288  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.317   3.066   2.096  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.529   2.262  -0.081  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.604   1.003   1.792  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.115   0.050   2.067  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.508  -1.764   0.471  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.312  -3.272  -1.212  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.390  -2.838  -2.402  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.736  -0.817  -1.908  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.935   0.732  -0.202  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.342   1.902   1.355  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.355   0.184  -1.042  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.368  -1.012   0.964  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.375   0.183   1.824  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.632  -2.669  -0.726  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.181  -3.148  -1.278  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.549  -1.903  -0.679  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.510   0.048   0.529  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.030   1.651   1.710  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.561   1.252   1.648  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.971   2.155  -2.116  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   10   29
CONECT    3    4   30   31
CONECT    4    5    5    9
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   36
CONECT   10   11   11   12
CONECT   12   13   37
CONECT   13   14   24   38
CONECT   14   15   39   40
CONECT   15   16   16   23
CONECT   16   17   41
CONECT   17   18   42
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   24   25   25   26
CONECT   26   47
END

HMDB0029006
     RDKit          3D
Phenylalanyltryptophan
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4880    2.5983    1.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.6740    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7161    0.5643    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -0.3822    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.5117   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -2.3995   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -2.1417   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150   -1.0176   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.1498   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    1.0857   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.3812   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.3364    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.7646   -0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2065   -0.2798    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.9330    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.1045   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -2.3519   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -1.3937   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -1.1829   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -0.1018    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228    0.7951    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.5955    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4962    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    1.7641   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    2.9869   -0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.5308   -1.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    3.3045    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.0657    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.2621   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    1.0027    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.0498    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.7642    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -3.2717   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -2.8379   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -0.8168   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.7323   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.9023    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.1838   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.0122    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    0.1826    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.6693   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -3.1476   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -1.9030   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5104    0.0480    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0297    1.6508    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.2518    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    2.1554   -2.1162 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 24 26  1  0
  9  4  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
FW	ChEBI
L-Phe-L-TRP	ChEBI
N-(3-Phenyl-L-alanyl)-L-tryptophan	ChEBI
N-L-Phenylalanyl-L-tryptophan	ChEBI
Phenylalanyl-tryptophan	ChEBI
Phenylalanyltryptophan monoacetate, (L,L)-isomer	HMDB
Phenylalanyltryptophan, (D,D)-isomer	HMDB
Phenylalanyltryptophan, (L,D)-isomer	HMDB
F-W Dipeptide	HMDB
FW Dipeptide	HMDB
L-Phenylalanyl-L-tryptophan	HMDB
N-Phenylalanyltryptophan	HMDB
Phe-TRP	HMDB
Phenylalanine tryptophan dipeptide	HMDB
Phenylalanine-tryptophan dipeptide	HMDB
Phenylalanyltryptophan	HMDB, ChEBI

Chemical Formula

C₂₀H₂₁N₃O₃

Average Molecular Weight

351.406

Monoisotopic Molecular Weight

351.158291548

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

24587-41-5

SMILES

N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

InChI Key

JMCOUWKXLXDERB-WMZOPIPTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Substituted pyrrole
Monocyclic benzene moiety
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Primary aliphatic amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dipeptide (CHEBI:74751 )

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0029006)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	0.03	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	0.032	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.12 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	211.357	30932474
DeepCCS	[M+Na]+	186.585	30932474

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.	4.62 minutes	32390414
Predicted by Siyang on May 30, 2022	11.618 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	93.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1690.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	246.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	374.5 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	367.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	383.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	918.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.3 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	1196.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.0 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	73.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyltryptophan	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	4555.1	Standard polar	33892256
Phenylalanyltryptophan	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	2627.9	Standard non polar	33892256
Phenylalanyltryptophan	N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O	3438.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyltryptophan,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3230.2	Semi standard non polar	33892256
Phenylalanyltryptophan,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3276.2	Semi standard non polar	33892256
Phenylalanyltryptophan,1TMS,isomer #3	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3238.7	Semi standard non polar	33892256
Phenylalanyltryptophan,1TMS,isomer #4	C[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C21	3320.0	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3244.6	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3118.2	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3226.2	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3000.9	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	3199.4	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	3096.5	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3365.2	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3275.5	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3248.3	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3188.9	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3265.7	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3143.7	Standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3197.5	Semi standard non polar	33892256
Phenylalanyltryptophan,2TMS,isomer #7	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3141.9	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3364.3	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3224.9	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3233.8	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3157.7	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3233.3	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C	3084.3	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	3184.3	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	3081.7	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3363.9	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3284.4	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3365.9	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #6	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3243.7	Standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3213.0	Semi standard non polar	33892256
Phenylalanyltryptophan,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C	3186.0	Standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3374.5	Semi standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3209.5	Standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3398.2	Semi standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3265.1	Standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3229.2	Semi standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3138.4	Standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3377.7	Semi standard non polar	33892256
Phenylalanyltryptophan,4TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O	3292.5	Standard non polar	33892256
Phenylalanyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3409.4	Semi standard non polar	33892256
Phenylalanyltryptophan,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3267.6	Standard non polar	33892256
Phenylalanyltryptophan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3531.4	Semi standard non polar	33892256
Phenylalanyltryptophan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3506.7	Semi standard non polar	33892256
Phenylalanyltryptophan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3516.0	Semi standard non polar	33892256
Phenylalanyltryptophan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=C(C[C@H](NC(=O)[C@@H](N)CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C21	3540.3	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3698.2	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3527.1	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3686.2	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@@H](N)CC1=CC=CC=C1	3395.1	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3754.3	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3502.6	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3889.2	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3626.9	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3718.9	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3568.2	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3657.5	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3504.9	Standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3682.8	Semi standard non polar	33892256
Phenylalanyltryptophan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3491.8	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4066.9	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3769.9	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3901.2	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3725.5	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3808.1	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C	3634.0	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3848.8	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3599.0	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	4066.2	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O	3800.2	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4046.9	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3727.4	Standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3821.8	Semi standard non polar	33892256
Phenylalanyltryptophan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3686.6	Standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4178.1	Semi standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.0	Standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.5	Semi standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=C[NH]C2=CC=CC=C12)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3966.0	Standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3984.7	Semi standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3822.7	Standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	4203.1	Semi standard non polar	33892256
Phenylalanyltryptophan,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O	3921.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyltryptophan 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 - Phenylalanyltryptophan 10V, Negative-QTOF	splash10-0udi-0009000000-8d41856fce4e20430d62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltryptophan 20V, Negative-QTOF	splash10-0udl-5957000000-d0b46ce748a17ba8a6be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltryptophan 40V, Negative-QTOF	splash10-00ou-4920000000-418ca05c186d328fb335	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltryptophan 10V, Positive-QTOF	splash10-0uk9-0419000000-3bd7b6cc84ae326913e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltryptophan 20V, Positive-QTOF	splash10-0076-5920000000-4870526eace6507d2e8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyltryptophan 40V, Positive-QTOF	splash10-0096-9700000000-86ff5a658f25f6442740	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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

FDB112022

KNApSAcK ID

Not Available

Chemspider ID

118886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134906

PDB ID

Not Available

ChEBI ID

74751

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 Phenylalanyltryptophan (HMDB0029006)

MOL for HMDB0029006 (Phenylalanyltryptophan)

3D MOL for HMDB0029006 (Phenylalanyltryptophan)

3D SDF for HMDB0029006 (Phenylalanyltryptophan)

3D-SDF for HMDB0029006 (Phenylalanyltryptophan)

PDB for HMDB0029006 (Phenylalanyltryptophan)

3D PDB for HMDB0029006 (Phenylalanyltryptophan)

SMILES for HMDB0029006 (Phenylalanyltryptophan)

INCHI for HMDB0029006 (Phenylalanyltryptophan)

Structure for HMDB0029006 (Phenylalanyltryptophan)

3D Structure for HMDB0029006 (Phenylalanyltryptophan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra