Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:14:29 UTC

Update Date

2021-09-23 22:14:29 UTC

HMDB ID

HMDB0302972

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isodityrosine

Description

Isodityrosine belongs to tyrosine and derivatives class of compounds. Those are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Isodityrosine is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Isodityrosine can be found in potato, which makes isodityrosine a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221372D          

 26 27  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -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
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  1  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END

HMDB0302972
     RDKit          3D
Isodityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.1909   -0.1298    0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.1483    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    1.1804   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.1161   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -1.1549   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.1804   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -1.8971    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.9255    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.6487    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.3509    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.4805    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5524    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    0.4781   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.6017    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.6347   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -0.0500    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3232   -0.1731   -0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.3636    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    1.7488    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    2.3641    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.6118    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5604    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.3565    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    2.2037    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    1.9259    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    3.5595    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1542   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.2699    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.3053    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    2.1758   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.8919   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.3090   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -3.1791   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -3.8575    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.4244   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3137   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -0.0651   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -1.6649   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -0.6850    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -1.0797   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -0.1734   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4160   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -2.4744    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.3908    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.3337    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    3.8441    0.7439 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

  Mrv0541 02241221372D          

 26 27  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -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
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  1  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302972

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CC=C(OC2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)/t13-,14?/m0/s1

> <INCHI_KEY>
FWZXNPNHUWFOCM-LSLKUGRBSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.3612

> <EXACT_MASS>
360.132136382

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24475457127895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-3.146712562773265

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7796220411703656

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1768284606418797

> <JCHEM_PKA_STRONGEST_BASIC>
9.777501735800659

> <JCHEM_POLAR_SURFACE_AREA>
156.1

> <JCHEM_REFRACTIVITY>
92.3963

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302972
     RDKit          3D
Isodityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.1909   -0.1298    0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.1483    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    1.1804   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.1161   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -1.1549   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.1804   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -1.8971    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.9255    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.6487    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.3509    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.4805    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5524    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    0.4781   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.6017    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.6347   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -0.0500    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3232   -0.1731   -0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.3636    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    1.7488    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    2.3641    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.6118    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5604    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.3565    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    2.2037    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    1.9259    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    3.5595    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1542   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.2699    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.3053    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    2.1758   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.8919   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.3090   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -3.1791   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -3.8575    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.4244   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3137   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -0.0651   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -1.6649   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -0.6850    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -1.0797   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -0.1734   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4160   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -2.4744    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.3908    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.3337    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    3.8441    0.7439 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   15                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0302972
HETATM    1  N1  UNL     1       6.191  -0.130   0.545  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.533   1.148   0.474  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.504   1.180  -0.657  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.510   0.116  -0.366  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.728  -1.155  -0.863  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.836  -2.180  -0.622  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.694  -1.897   0.146  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.805  -2.926   0.384  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.443  -0.649   0.656  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.329  -0.351   1.412  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.962  -0.481   0.983  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.518   0.552   0.219  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.810   0.478  -0.240  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.627  -0.602   0.021  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.007  -0.635  -0.493  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.025  -0.050   0.430  1.00  0.00           C  
HETATM   17  N2  UNL     1      -7.323  -0.173  -0.252  1.00  0.00           N  
HETATM   18  C14 UNL     1      -5.831   1.364   0.756  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.794   1.749   1.357  1.00  0.00           O  
HETATM   20  O4  UNL     1      -6.755   2.364   0.436  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.082  -1.612   0.769  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.774  -1.560   1.245  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.379   0.356   0.383  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.536   2.204   0.311  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.743   1.926   0.255  1.00  0.00           O  
HETATM   26  O6  UNL     1       6.194   3.560   0.211  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.955  -0.154  -0.157  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.595  -0.270   1.496  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.027   1.305   1.457  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.065   2.176  -0.762  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.062   0.892  -1.590  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.623  -1.309  -1.446  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.002  -3.179  -1.010  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.948  -3.858   0.030  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.938   1.424  -0.022  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.196   1.314  -0.834  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.084  -0.065  -1.464  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.341  -1.665  -0.748  1.00  0.00           H  
HETATM   39  H13 UNL     1      -6.068  -0.685   1.353  1.00  0.00           H  
HETATM   40  H14 UNL     1      -7.768  -1.080  -0.025  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.172  -0.173  -1.299  1.00  0.00           H  
HETATM   42  H16 UNL     1      -7.071   2.416  -0.528  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.717  -2.474   0.983  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.392  -2.391   1.846  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.177   1.334   0.786  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.374   3.844   0.744  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   24   29
CONECT    3    4   30   31
CONECT    4    5    5   23
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   23   23
CONECT   10   11
CONECT   11   12   12   22
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   21
CONECT   15   16   37   38
CONECT   16   17   18   39
CONECT   17   40   41
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   45
CONECT   24   25   25   26
CONECT   26   46
END

HMDB0302972
     RDKit          3D
Isodityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.1909   -0.1298    0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.1483    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    1.1804   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    0.1161   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -1.1549   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.1804   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -1.8971    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.9255    0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.6487    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -0.3509    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.4805    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    0.5524    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    0.4781   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -0.6017    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -0.6347   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -0.0500    0.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3232   -0.1731   -0.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.3636    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940    1.7488    1.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    2.3641    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.6118    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5604    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.3565    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    2.2037    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    1.9259    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944    3.5595    0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.1542   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.2699    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.3053    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646    2.1758   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.8919   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233   -1.3090   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -3.1791   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -3.8575    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.4244   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.3137   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -0.0651   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -1.6649   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -0.6850    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -1.0797   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723   -0.1734   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4160   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -2.4744    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -2.3908    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.3337    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    3.8441    0.7439 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoate	Generator

Chemical Formula

C₁₈H₂₀N₂O₆

Average Molecular Weight

360.3612

Monoisotopic Molecular Weight

360.132136382

IUPAC Name

(2S)-2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoic acid

Traditional Name

(2S)-2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CC1=CC=C(OC2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)/t13-,14?/m0/s1

InChI Key

FWZXNPNHUWFOCM-LSLKUGRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302972)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

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	-3.2	ALOGPS
logP	-3.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.4 m³·mol⁻¹	ChemAxon
Polarizability	36.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	183.182	32859911
AllCCS	[M+H-H2O]+	180.508	32859911
AllCCS	[M+Na]+	186.352	32859911
AllCCS	[M+NH4]+	185.646	32859911
AllCCS	[M-H]-	182.614	32859911
AllCCS	[M+Na-2H]-	182.788	32859911
AllCCS	[M+HCOO]-	183.118	32859911
DeepCCS	[M+H]+	181.824	30932474
DeepCCS	[M-H]-	179.389	30932474
DeepCCS	[M-2H]-	213.757	30932474
DeepCCS	[M+Na]+	189.702	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isodityrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3203.7	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	2992.0	Standard non polar	33892256
Isodityrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	4107.2	Standard polar	33892256
Isodityrosine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3399.3	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3226.3	Standard non polar	33892256
Isodityrosine,4TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	4133.1	Standard polar	33892256
Isodityrosine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3193.0	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3123.2	Standard non polar	33892256
Isodityrosine,4TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3952.8	Standard polar	33892256
Isodityrosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3299.5	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3148.1	Standard non polar	33892256
Isodityrosine,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	4284.7	Standard polar	33892256
Isodityrosine,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3288.0	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3161.1	Standard non polar	33892256
Isodityrosine,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	4287.2	Standard polar	33892256
Isodityrosine,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O	3355.0	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O	3229.6	Standard non polar	33892256
Isodityrosine,4TMS,isomer #14	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O	4141.9	Standard polar	33892256
Isodityrosine,4TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3350.6	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3245.2	Standard non polar	33892256
Isodityrosine,4TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	4100.6	Standard polar	33892256
Isodityrosine,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	3334.3	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	3248.0	Standard non polar	33892256
Isodityrosine,4TMS,isomer #16	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	4122.4	Standard polar	33892256
Isodityrosine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3334.9	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3232.7	Standard non polar	33892256
Isodityrosine,4TMS,isomer #17	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	4143.5	Standard polar	33892256
Isodityrosine,4TMS,isomer #18	C[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C	3539.9	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #18	C[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C	3387.5	Standard non polar	33892256
Isodityrosine,4TMS,isomer #18	C[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C	4262.4	Standard polar	33892256
Isodityrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3183.1	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3011.0	Standard non polar	33892256
Isodityrosine,4TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4111.3	Standard polar	33892256
Isodityrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C	3273.3	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C	3094.3	Standard non polar	33892256
Isodityrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C	3987.8	Standard polar	33892256
Isodityrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3370.6	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3119.4	Standard non polar	33892256
Isodityrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	4352.3	Standard polar	33892256
Isodityrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3353.8	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3145.4	Standard non polar	33892256
Isodityrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	4214.9	Standard polar	33892256
Isodityrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O	3240.4	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O	3105.9	Standard non polar	33892256
Isodityrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O	3996.4	Standard polar	33892256
Isodityrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3345.4	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3150.2	Standard non polar	33892256
Isodityrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4352.2	Standard polar	33892256
Isodityrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1	3339.6	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1	3122.6	Standard non polar	33892256
Isodityrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1	4231.7	Standard polar	33892256
Isodityrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	3409.0	Semi standard non polar	33892256
Isodityrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	3218.4	Standard non polar	33892256
Isodityrosine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	4146.0	Standard polar	33892256
Isodityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3247.8	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3089.8	Standard non polar	33892256
Isodityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3686.0	Standard polar	33892256
Isodityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3346.5	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3215.7	Standard non polar	33892256
Isodityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3809.7	Standard polar	33892256
Isodityrosine,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3515.7	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3337.2	Standard non polar	33892256
Isodityrosine,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3960.2	Standard polar	33892256
Isodityrosine,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3513.7	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3333.7	Standard non polar	33892256
Isodityrosine,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3972.6	Standard polar	33892256
Isodityrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3353.1	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3091.2	Standard non polar	33892256
Isodityrosine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	4008.9	Standard polar	33892256
Isodityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3349.7	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	3113.9	Standard non polar	33892256
Isodityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1	4002.5	Standard polar	33892256
Isodityrosine,5TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	3396.0	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	3184.1	Standard non polar	33892256
Isodityrosine,5TMS,isomer #4	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O	3855.1	Standard polar	33892256
Isodityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3388.6	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3196.8	Standard non polar	33892256
Isodityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3822.8	Standard polar	33892256
Isodityrosine,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3362.4	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3195.1	Standard non polar	33892256
Isodityrosine,5TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3843.9	Standard polar	33892256
Isodityrosine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3374.0	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3193.2	Standard non polar	33892256
Isodityrosine,5TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O	3852.5	Standard polar	33892256
Isodityrosine,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3553.4	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3315.7	Standard non polar	33892256
Isodityrosine,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1OC1=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3973.1	Standard polar	33892256
Isodityrosine,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	3340.8	Semi standard non polar	33892256
Isodityrosine,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	3216.6	Standard non polar	33892256
Isodityrosine,5TMS,isomer #9	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C	3820.2	Standard polar	33892256
Isodityrosine,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3402.9	Semi standard non polar	33892256
Isodityrosine,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3177.1	Standard non polar	33892256
Isodityrosine,6TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3604.3	Standard polar	33892256
Isodityrosine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3410.4	Semi standard non polar	33892256
Isodityrosine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3180.6	Standard non polar	33892256
Isodityrosine,6TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C	3593.9	Standard polar	33892256
Isodityrosine,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3569.2	Semi standard non polar	33892256
Isodityrosine,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3287.2	Standard non polar	33892256
Isodityrosine,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3726.1	Standard polar	33892256
Isodityrosine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3558.4	Semi standard non polar	33892256
Isodityrosine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3287.1	Standard non polar	33892256
Isodityrosine,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3737.2	Standard polar	33892256
Isodityrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3552.9	Semi standard non polar	33892256
Isodityrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3319.0	Standard non polar	33892256
Isodityrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3712.1	Standard polar	33892256
Isodityrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3639.9	Semi standard non polar	33892256
Isodityrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3278.2	Standard non polar	33892256
Isodityrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1)N([Si](C)(C)C)[Si](C)(C)C	3542.0	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4136.4	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3671.9	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4302.2	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4366.6	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	3841.7	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4293.0	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4085.0	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3794.3	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4205.2	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4241.8	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3804.0	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(OC2=CC=C(C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4406.1	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	4243.3	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	3812.7	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	4396.9	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O	4314.8	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O	3885.6	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O	4300.7	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4296.2	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3879.6	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4267.9	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4273.3	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3877.7	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4288.6	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4293.6	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	3878.6	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4302.6	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4455.5	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3957.3	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4354.4	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4129.4	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3684.9	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4298.1	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4187.0	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3763.0	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4224.7	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4322.4	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.2	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N)C(=O)O)C=C2)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4455.9	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	4328.7	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	3765.7	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1	4348.0	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4152.6	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	3765.4	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2=CC=C(C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)=C1)C(=O)O	4234.1	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4302.7	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3776.2	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(OC2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4444.6	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	4301.9	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	3743.5	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1	4369.8	Standard polar	33892256
Isodityrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4365.6	Semi standard non polar	33892256
Isodityrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3837.5	Standard non polar	33892256
Isodityrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=C(OC2=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4302.9	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 - Isodityrosine 10V, Positive-QTOF	splash10-014i-0059000000-c3542f8ed3a86ecdf0b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 20V, Positive-QTOF	splash10-014i-0193000000-dfa14672251674605970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 40V, Positive-QTOF	splash10-00l6-0790000000-b4b0b234ad6d107e0925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 10V, Negative-QTOF	splash10-0a4i-0109000000-32b02dded03392fa0c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 20V, Negative-QTOF	splash10-0awd-1559000000-28a4aa02665f0cf0e0b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 40V, Negative-QTOF	splash10-0089-4900000000-ea59dd6ab87630e43d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 10V, Positive-QTOF	splash10-02t9-0049000000-16fea0b19aa5f5d56fe1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 20V, Positive-QTOF	splash10-00r2-0096000000-a7f82225260e802c8e07	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 40V, Positive-QTOF	splash10-01vo-0391000000-33e592bd9583daef4e05	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 10V, Negative-QTOF	splash10-0a4i-0009000000-ad8fcc12e0520ef76bff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 20V, Negative-QTOF	splash10-05fr-3396000000-ca8881525aa78744dec2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodityrosine 40V, Negative-QTOF	splash10-00xs-6694000000-144b08e3d5ea82dd02b7	2021-10-21	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

FDB007113

KNApSAcK ID

Not Available

Chemspider ID

118290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isodityrosine (HMDB0302972)

MOL for HMDB0302972 (Isodityrosine)

3D MOL for HMDB0302972 (Isodityrosine)

3D SDF for HMDB0302972 (Isodityrosine)

3D-SDF for HMDB0302972 (Isodityrosine)

PDB for HMDB0302972 (Isodityrosine)

3D PDB for HMDB0302972 (Isodityrosine)

SMILES for HMDB0302972 (Isodityrosine)

INCHI for HMDB0302972 (Isodityrosine)

Structure for HMDB0302972 (Isodityrosine)

3D Structure for HMDB0302972 (Isodityrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra