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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:22:23 UTC

Update Date

2021-09-26 22:55:22 UTC

HMDB ID

HMDB0246345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-3-hydroxyphenylalanine

Description

4-Amino-3-hydroxyphenylalanine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 4-Amino-3-hydroxyphenylalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-3-hydroxyphenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-3-hydroxyphenylalanine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112101222D          

 14 14  0  0  0  0            999 V2000
    1.4289    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
    0.7145   -0.4125    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
    0.0000    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   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
    0.7145   -1.2375    0.0000 N   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  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246345

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,10-11H2,(H,13,14)

> <INCHI_KEY>
XHWPXBNFKWLGJH-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.206

> <EXACT_MASS>
196.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.61287202245039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-amino-3-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-2.3252165182573905

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.339110949464976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.241337129703127

> <JCHEM_PKA_STRONGEST_BASIC>
9.426690503792992

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
51.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-amino-3-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
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    4                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0246345
HETATM    1  N1  UNL     1       4.040   0.002  -0.944  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.724   0.142  -0.444  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.848   1.026  -1.041  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.568   1.188  -0.585  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.109   0.466   0.496  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.292   0.621   1.021  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.127  -0.403   0.255  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.061  -0.128  -1.143  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.536  -0.398   0.707  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.757  -0.625   1.920  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.610  -0.158  -0.129  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.960  -0.423   1.110  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.266  -0.575   0.630  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.091  -1.464   1.258  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.874  -0.029  -0.329  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.182  -0.074  -1.968  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.166   1.623  -1.903  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.153   1.881  -1.035  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.338   0.454   2.105  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.660   1.642   0.820  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.665  -1.385   0.462  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.258  -0.955  -1.740  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.531   0.740  -1.426  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.478   0.295  -1.007  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.605  -0.992   1.959  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.032  -1.609   0.953  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₂O₃

Average Molecular Weight

196.206

Monoisotopic Molecular Weight

196.084792254

IUPAC Name

2-amino-3-(4-amino-3-hydroxyphenyl)propanoic acid

Traditional Name

2-amino-3-(4-amino-3-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H12N2O3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,10-11H2,(H,13,14)

InChI Key

XHWPXBNFKWLGJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
O-aminophenol
Aminophenol
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-2.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.8 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	140.746	30932474
DeepCCS	[M-H]-	137.374	30932474
DeepCCS	[M-2H]-	174.254	30932474
DeepCCS	[M+Na]+	149.793	30932474
AllCCS	[M+H]+	145.2	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	142.9	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-3-hydroxyphenylalanine	NC(CC1=CC(O)=C(N)C=C1)C(O)=O	2801.6	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine	NC(CC1=CC(O)=C(N)C=C1)C(O)=O	2039.7	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine	NC(CC1=CC(O)=C(N)C=C1)C(O)=O	2207.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2121.4	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2182.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2840.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2450.4	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2260.8	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #10	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2792.1	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2176.0	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2156.2	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2706.6	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	2270.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	2152.7	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	2703.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N	2278.0	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N	2264.2	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N	2942.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2214.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2224.5	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2822.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O	2210.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O	2154.5	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O	2631.0	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2328.3	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2226.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2979.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1	2159.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1	2238.3	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1	2690.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O	2271.3	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O	2246.8	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O	2685.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2228.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2205.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2446.8	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2310.2	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2327.3	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2803.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2171.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2261.4	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2539.7	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2261.3	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2280.1	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2498.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2430.2	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2283.4	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #5	C[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2598.6	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2180.5	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2283.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2413.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2394.5	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2278.1	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #7	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2544.0	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O)[Si](C)(C)C	2427.2	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O)[Si](C)(C)C	2394.3	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TMS,isomer #8	C[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O)[Si](C)(C)C	2575.4	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2244.4	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2299.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2277.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2454.0	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2324.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #2	C[Si](C)(C)NC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2414.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2464.1	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2408.1	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2407.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2442.7	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2420.2	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2354.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2494.0	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2408.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2271.7	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2842.5	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2823.2	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3022.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3133.9	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2851.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2965.7	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2863.7	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2787.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2931.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2955.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2789.4	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2941.3	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N	3000.0	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N	2867.1	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N	3085.1	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2884.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2915.5	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2799.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2868.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.9	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2861.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.4	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1	2867.3	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1	2842.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1	2896.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2973.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2850.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2906.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3082.2	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2970.8	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2879.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3067.1	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3051.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2984.5	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2881.0	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3142.4	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3011.3	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2867.7	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3309.7	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3016.3	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2942.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3081.3	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3068.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2805.9	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O	3271.9	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O	3048.9	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O	2897.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	3304.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	3116.5	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O)[Si](C)(C)C(C)(C)C	2884.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3265.7	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3161.0	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2806.5	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3468.6	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3202.7	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	2903.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3493.5	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.7	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.4	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3469.9	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3300.6	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2825.2	Standard polar	33892256
4-Amino-3-hydroxyphenylalanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.8	Semi standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.7	Standard non polar	33892256
4-Amino-3-hydroxyphenylalanine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-e580f733798c9f4702a1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-3-hydroxyphenylalanine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 10V, Positive-QTOF	splash10-0uea-0900000000-b0e710023e0a4c4bd91f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 20V, Positive-QTOF	splash10-0f89-0900000000-b336cd4740b6de64810a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 40V, Positive-QTOF	splash10-0a59-6900000000-4811acd09c643470e2f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 10V, Negative-QTOF	splash10-0002-1900000000-f29841f9909d19b4ee56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 20V, Negative-QTOF	splash10-00di-6900000000-f036e412485559f61b9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-3-hydroxyphenylalanine 40V, Negative-QTOF	splash10-00di-7900000000-3bdea612f0f9da97f890	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10369227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23253805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-Amino-3-hydroxyphenylalanine (HMDB0246345)

MOL for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

3D MOL for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

3D SDF for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

3D-SDF for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

PDB for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

3D PDB for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

SMILES for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

INCHI for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

Structure for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

3D Structure for HMDB0246345 (4-Amino-3-hydroxyphenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra