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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:33:32 UTC

Update Date

2021-09-24 12:33:32 UTC

HMDB ID

HMDB0304806

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lys-Asp-Tyr

Description

Lys-Asp-Tyr, also known as K-D-Y or L-lys-L-asp-L-tyr, 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. Lys-Asp-Tyr has been detected, but not quantified in, milk (cow). This could make lys-asp-tyr a potential biomarker for the consumption of these foods. Lys-Asp-Tyr 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 very few articles have been published on Lys-Asp-Tyr.

Structure

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

  Mrv1652304032019072D          

 33 33  0  0  1  0            999 V2000
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 22 17  2  0  0  0  0
 15 23  1  1  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 17 27  1  4  0  0  0
 18 28  1  4  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
M  END

HMDB0304806
     RDKit          3D
Lys-Asp-Tyr
 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.3795    3.7035   -1.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.4506   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.8249   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.5532    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4265   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.7483   -0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6741   -2.4425    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.7402    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.9686    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -2.4479    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -2.5016    1.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3550   -3.8840    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -4.7199    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -5.9244    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -4.2088    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.5971    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -1.8177    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.8384   -0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.0499   -1.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2417    0.9140   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.7121   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.2670   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.0517    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    3.2928    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    4.0910    2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    3.7372    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.9611   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.6805   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.0871   -3.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -2.0636   -2.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    4.1001   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    4.3492   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    2.7233   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.8060   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.5509   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    2.5297    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.8044    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.2002    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -0.0248   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.6545   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.4058   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -3.4181    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.9489    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.2437    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -2.0984    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.8712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -4.3173    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.4341    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2635    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.7269   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.6365   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.2936   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.2842   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.6655    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    4.9867    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    4.7117    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    3.3582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.5586   -1.9716 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  1
 12 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

  Mrv1652304032019072D          

 33 33  0  0  1  0            999 V2000
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 22 17  2  0  0  0  0
 15 23  1  1  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 17 27  1  4  0  0  0
 18 28  1  4  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304806

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
NTBFKPBULZGXQL-KKUMJFAQSA-N

> <FORMULA>
C19H28N4O7

> <MOLECULAR_WEIGHT>
424.454

> <EXACT_MASS>
424.195799258

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.075119961355014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-4.441464057638391

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.380464958025827

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8392004892486193

> <JCHEM_PKA_STRONGEST_BASIC>
10.36833349350756

> <JCHEM_POLAR_SURFACE_AREA>
212.04999999999995

> <JCHEM_REFRACTIVITY>
106.08299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304806
     RDKit          3D
Lys-Asp-Tyr
 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.3795    3.7035   -1.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.4506   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.8249   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.5532    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4265   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.7483   -0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6741   -2.4425    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.7402    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.9686    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -2.4479    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -2.5016    1.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3550   -3.8840    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -4.7199    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -5.9244    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -4.2088    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.5971    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -1.8177    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.8384   -0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.0499   -1.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2417    0.9140   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.7121   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.2670   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.0517    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    3.2928    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    4.0910    2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    3.7372    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.9611   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.6805   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.0871   -3.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -2.0636   -2.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    4.1001   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    4.3492   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    2.7233   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.8060   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.5509   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    2.5297    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.8044    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.2002    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -0.0248   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.6545   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.4058   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -3.4181    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.9489    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.2437    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -2.0984    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.8712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -4.3173    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.4341    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2635    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.7269   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.6365   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.2936   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.2842   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.6655    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    4.9867    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    4.7117    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    3.3582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.5586   -1.9716 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  1
 12 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -14.671  -2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   13                                                       
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    2   20                                                       
CONECT    9   11   15                                                       
CONECT   10   14   16                                                       
CONECT   11    4    5    9                                                  
CONECT   12    6    7   24                                                  
CONECT   13    3   17   21   31                                             
CONECT   14   10   18   22   32                                             
CONECT   15    9   19   23   33                                             
CONECT   16   10   25   26                                                  
CONECT   17   13   22   27                                                  
CONECT   18   14   23   28                                                  
CONECT   19   15   29   30                                                  
CONECT   20    8                                                            
CONECT   21   13                                                            
CONECT   22   14   17                                                       
CONECT   23   15   18                                                       
CONECT   24   12                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   19                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0304806
HETATM    1  N1  UNL     1      -3.379   3.703  -1.742  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.866   2.451  -1.146  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.964   1.825  -0.360  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.514   0.553   0.298  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.073  -0.427  -0.726  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.634  -1.748  -0.173  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.674  -2.442   0.569  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.438  -1.740   0.655  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.375  -0.969   1.801  1.00  0.00           O  
HETATM   10  N3  UNL     1      -0.424  -2.448   0.336  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.791  -2.502   1.093  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.355  -3.884   1.215  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.339  -4.720   1.895  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.607  -5.924   2.116  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.880  -4.209   2.285  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.800  -1.597   0.407  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.125  -1.818   0.907  1.00  0.00           O  
HETATM   18  N4  UNL     1       1.471  -0.838  -0.413  1.00  0.00           N  
HETATM   19  C11 UNL     1       1.087   0.050  -1.373  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.242   0.914  -1.865  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.874   1.712  -0.802  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.958   1.267  -0.084  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.503   2.052   0.905  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.010   3.293   1.225  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.572   4.091   2.238  1.00  0.00           O  
HETATM   26  C17 UNL     1       2.907   3.737   0.490  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.354   2.961  -0.501  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.629  -0.681  -2.619  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.235  -0.087  -3.628  1.00  0.00           O  
HETATM   30  O7  UNL     1       0.673  -2.064  -2.575  1.00  0.00           O  
HETATM   31  H1  UNL     1      -2.552   4.100  -2.242  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.544   4.349  -0.927  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.972   2.723  -0.553  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.533   1.806  -2.007  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.800   1.551  -1.067  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.444   2.530   0.356  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.629   0.804   0.953  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.367   0.200   0.916  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.250  -0.025  -1.331  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.975  -0.654  -1.368  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.452  -2.406  -1.075  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.320  -3.418   0.720  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.935  -1.949   1.426  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.640  -0.244   1.802  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.627  -2.098   2.131  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.287  -3.871   1.804  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.621  -4.317   0.218  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.898  -3.434   2.937  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.327  -1.264   1.752  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.224   0.727  -1.098  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.769   1.637  -2.586  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.913   0.294  -2.454  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.369   0.284  -0.324  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.362   1.665   1.452  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.158   4.987   2.418  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.516   4.712   0.739  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.488   3.358  -1.048  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.338  -2.559  -1.972  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43
CONECT    8    9   10   10
CONECT    9   44
CONECT   10   11
CONECT   11   12   16   45
CONECT   12   13   46   47
CONECT   13   14   14   15
CONECT   15   48
CONECT   16   17   18   18
CONECT   17   49
CONECT   18   19
CONECT   19   20   28   50
CONECT   20   21   51   52
CONECT   21   22   22   27
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   26
CONECT   25   55
CONECT   26   27   27   56
CONECT   27   57
CONECT   28   29   29   30
CONECT   30   58
END

HMDB0304806
     RDKit          3D
Lys-Asp-Tyr
 58 58  0  0  0  0  0  0  0  0999 V2000
   -3.3795    3.7035   -1.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.4506   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.8249   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    0.5532    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.4265   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.7483   -0.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6741   -2.4425    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.7402    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.9686    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -2.4479    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -2.5016    1.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3550   -3.8840    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -4.7199    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -5.9244    2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -4.2088    2.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.5971    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -1.8177    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.8384   -0.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.0499   -1.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2417    0.9140   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.7121   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.2670   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.0517    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    3.2928    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    4.0910    2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    3.7372    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.9611   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.6805   -2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.0871   -3.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -2.0636   -2.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    4.1001   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    4.3492   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    2.7233   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    1.8060   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    1.5509   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    2.5297    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.8044    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.2002    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -0.0248   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.6545   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -2.4058   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -3.4181    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.9489    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.2437    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -2.0984    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.8712    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -4.3173    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.4341    2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2635    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.7269   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.6365   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    0.2936   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.2842   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.6655    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    4.9867    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    4.7117    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    3.3582   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.5586   -1.9716 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
 27 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  7 42  1  0
  7 43  1  0
  9 44  1  0
 11 45  1  1
 12 46  1  0
 12 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
K-D-Y	ChEBI
KDY	ChEBI
L-Lys-L-asp-L-tyr	ChEBI

Chemical Formula

C₁₉H₂₈N₄O₇

Average Molecular Weight

424.454

Monoisotopic Molecular Weight

424.195799258

IUPAC Name

(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid

Traditional Name

(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1

InChI Key

NTBFKPBULZGXQL-KKUMJFAQSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Primary aliphatic amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tripeptide (CHEBI:73598 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304806)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-3	ALOGPS
logP	-4.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.08 m³·mol⁻¹	ChemAxon
Polarizability	43.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	195.416	32859911
AllCCS	[M+H-H2O]+	193.493	32859911
AllCCS	[M+Na]+	197.674	32859911
AllCCS	[M+NH4]+	197.173	32859911
AllCCS	[M-H]-	195.187	32859911
AllCCS	[M+Na-2H]-	196.139	32859911
AllCCS	[M+HCOO]-	197.329	32859911
DeepCCS	[M+H]+	198.05	30932474
DeepCCS	[M-H]-	195.654	30932474
DeepCCS	[M-2H]-	228.856	30932474
DeepCCS	[M+Na]+	204.914	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lys-Asp-Tyr,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3622.9	Semi standard non polar	33892256
Lys-Asp-Tyr,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3095.1	Standard non polar	33892256
Lys-Asp-Tyr,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	6172.5	Standard polar	33892256
Lys-Asp-Tyr,4TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3696.3	Semi standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3239.2	Standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	5528.9	Standard polar	33892256
Lys-Asp-Tyr,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3603.2	Semi standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3034.4	Standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	5578.1	Standard polar	33892256
Lys-Asp-Tyr,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3503.4	Semi standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3078.5	Standard non polar	33892256
Lys-Asp-Tyr,4TMS,isomer #8	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5782.5	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3692.6	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3178.5	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	5005.0	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #14	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3600.9	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #14	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3228.5	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #14	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5097.6	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3774.9	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3293.3	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	5274.4	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3744.6	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3320.3	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	5224.0	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3514.7	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2991.6	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5316.2	Standard polar	33892256
Lys-Asp-Tyr,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3526.2	Semi standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3050.9	Standard non polar	33892256
Lys-Asp-Tyr,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5297.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3462.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3034.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5045.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3701.9	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3267.5	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #10	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4814.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3628.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3193.7	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #11	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4694.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3655.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3176.3	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	5133.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3740.5	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3222.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	5399.4	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3812.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3255.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	4869.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3768.8	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3279.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4818.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3720.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3296.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #16	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4921.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #17	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3693.6	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #17	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3321.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #17	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4871.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3940.9	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3391.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	5046.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #19	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3619.5	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #19	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3129.5	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #19	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4520.4	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3498.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3081.0	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5358.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3669.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3111.8	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	5030.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3734.9	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3151.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	5389.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #22	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3831.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #22	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3185.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #22	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4757.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #23	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3793.9	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #23	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3208.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #23	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4689.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #24	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3745.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #24	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3228.5	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #24	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4740.5	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #25	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3707.9	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #25	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3250.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #25	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4667.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #26	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #26	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3320.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #26	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4924.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #27	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3812.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #27	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3250.7	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #27	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4791.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #28	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3772.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #28	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3275.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #28	C[Si](C)(C)NCCCC[C@@H](C(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4741.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #29	C[Si](C)(C)OC(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4000.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #29	C[Si](C)(C)OC(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3348.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #29	C[Si](C)(C)OC(=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4914.9	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3623.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3139.0	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4650.4	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3936.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3388.0	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O[Si](C)(C)C)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4963.5	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #31	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3614.4	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #31	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3216.3	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #31	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4644.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3659.4	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3196.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5101.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3734.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3233.5	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5462.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #34	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3805.6	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #34	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3279.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #34	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	4876.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #35	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3766.0	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #35	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3309.7	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #35	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4802.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #36	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3717.7	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #36	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3324.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #36	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4875.7	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #37	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3690.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #37	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3355.1	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #37	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4795.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3932.4	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	3425.7	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	5027.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #39	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3790.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #39	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3359.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #39	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4876.5	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3665.8	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3111.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	5116.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #40	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3760.3	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #40	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3385.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #40	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4814.5	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #41	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3986.8	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #41	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3466.9	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #41	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	4981.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #42	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3915.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #42	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3499.0	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #42	C[Si](C)(C)OC(=O)C[C@H](N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	5032.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #43	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3818.5	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #43	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3275.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #43	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	4756.3	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #44	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3778.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #44	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3304.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #44	C[Si](C)(C)NCCCC[C@@H](C(O)=N[C@@H](CC(=O)O)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4681.6	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #45	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4007.2	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #45	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3383.8	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #45	C[Si](C)(C)OC(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4910.0	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3947.1	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3419.0	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N=C(O[Si](C)(C)C)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4906.1	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4000.5	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3477.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4910.2	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3733.4	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	3155.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	5464.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3512.7	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3192.6	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4621.8	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3573.0	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3158.2	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5227.2	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3627.4	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3201.4	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](N=C(O[Si](C)(C)C)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	5607.5	Standard polar	33892256
Lys-Asp-Tyr,6TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3743.0	Semi standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3244.3	Standard non polar	33892256
Lys-Asp-Tyr,6TMS,isomer #9	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=N[C@@H](CC(=O)O[Si](C)(C)C)C(=N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4886.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 10V, Positive-QTOF	splash10-0a4i-0836900000-0efdbe54370f116e1ee6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 20V, Positive-QTOF	splash10-001i-2922000000-bbd8c8a248d8ad227e0a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 40V, Positive-QTOF	splash10-0pc0-6900000000-d566da55608cbcbdb24c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 10V, Negative-QTOF	splash10-05i0-0226900000-3ae27990d631d68a0e36	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 20V, Negative-QTOF	splash10-06vi-0879400000-44416bd44fd85db0c55e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 40V, Negative-QTOF	splash10-005c-5910000000-864fcc8c2ac1542ed3bb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 10V, Positive-QTOF	splash10-056r-0201900000-f5e90b9b4bf39eba7fb0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 20V, Positive-QTOF	splash10-001i-9401100000-4851e0dca35b3345ee90	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 40V, Positive-QTOF	splash10-0a59-9500000000-02b0a401287b4b41a521	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 10V, Negative-QTOF	splash10-00di-0100900000-cc9ad6d7dd8e77722e89	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 20V, Negative-QTOF	splash10-03fr-2916000000-264d29f52d5e4abcb8bd	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-Asp-Tyr 40V, Negative-QTOF	splash10-0006-9610000000-ed52dd308a1c33d9b12f	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098393

KNApSAcK ID

Not Available

Chemspider ID

28639381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24889972

PDB ID

Not Available

ChEBI ID

73598

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 Lys-Asp-Tyr (HMDB0304806)

MOL for HMDB0304806 (Lys-Asp-Tyr)

3D MOL for HMDB0304806 (Lys-Asp-Tyr)

3D SDF for HMDB0304806 (Lys-Asp-Tyr)

3D-SDF for HMDB0304806 (Lys-Asp-Tyr)

PDB for HMDB0304806 (Lys-Asp-Tyr)

3D PDB for HMDB0304806 (Lys-Asp-Tyr)

SMILES for HMDB0304806 (Lys-Asp-Tyr)

INCHI for HMDB0304806 (Lys-Asp-Tyr)

Structure for HMDB0304806 (Lys-Asp-Tyr)

3D Structure for HMDB0304806 (Lys-Asp-Tyr)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra