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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:04:37 UTC

Update Date

2021-09-26 22:56:31 UTC

HMDB ID

HMDB0247060

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid

Description

2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid, also known as fluorodopa F 18 or 3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives 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. Based on a literature review very few articles have been published on 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 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

  Mrv1652309112102042D          

 15 15  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    1.2375    0.0000 F   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 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  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247060

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=C(F)C(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO4/c10-7-4(3-5(11)9(14)15)1-2-6(12)8(7)13/h1-2,5,12-13H,3,11H2,(H,14,15)

> <INCHI_KEY>
AIDLBEYXQMVQQH-UHFFFAOYSA-N

> <FORMULA>
C9H10FNO4

> <MOLECULAR_WEIGHT>
215.18

> <EXACT_MASS>
215.059385969

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.15336016122997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.6495994013062076

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.397306236320405

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3386347657272646

> <JCHEM_PKA_STRONGEST_BASIC>
8.339098800519603

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.2945

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)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  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   13                                                  
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    5                                                            
CONECT   14    4                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoate	Generator
3-(2-Fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine	HMDB
18F-FDOPA	HMDB
6-Fluoro-dopa	HMDB
Fluorodopa F 18	HMDB
2-Fluoro-5-hydroxytyrosine	HMDB
3,4-Dihydroxy-6-fluorophenylalanine	HMDB
6-(18F)Fluoro-L-3,4-dihydroxyphenylalanine	HMDB
6-(18F)Fluoro-L-dopa	HMDB
Fluorodopa F 18, (18)F-labeled CPD	HMDB
Fluorodopa F-18	HMDB
(18)F-Dopa	HMDB
Fluorodopa	HMDB

Chemical Formula

C₉H₁₀FNO₄

Average Molecular Weight

215.18

Monoisotopic Molecular Weight

215.059385969

IUPAC Name

2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid

Traditional Name

2-amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=C(F)C(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10FNO4/c10-7-4(3-5(11)9(14)15)1-2-6(12)8(7)13/h1-2,5,12-13H,3,11H2,(H,14,15)

InChI Key

AIDLBEYXQMVQQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives 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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
2-halophenol
3-fluorophenol
3-halophenol
2-fluorophenol
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Fluorobenzene
Phenol
Aralkylamine
Aryl halide
Aryl fluoride
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.29 m³·mol⁻¹	ChemAxon
Polarizability	19.15 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]+	143.589	30932474
DeepCCS	[M-H]-	141.231	30932474
DeepCCS	[M-2H]-	175.771	30932474
DeepCCS	[M+Na]+	151.266	30932474
AllCCS	[M+H]+	147.3	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	150.9	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid	NC(CC1=C(F)C(O)=C(O)C=C1)C(O)=O	3294.5	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid	NC(CC1=C(F)C(O)=C(O)C=C1)C(O)=O	1972.2	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid	NC(CC1=C(F)C(O)=C(O)C=C1)C(O)=O	1943.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)C(=O)O[Si](C)(C)C	2078.1	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)C(=O)O[Si](C)(C)C	2090.6	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)C(=O)O[Si](C)(C)C	2117.5	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1O[Si](C)(C)C	2244.5	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1O[Si](C)(C)C	2160.0	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(F)=C1O[Si](C)(C)C	2255.6	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2220.2	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2211.0	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2237.4	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2230.4	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2152.9	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2260.8	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2324.4	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2208.7	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1F)N([Si](C)(C)C)[Si](C)(C)C	2128.2	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)C(=O)O[Si](C)(C)C(C)(C)C	2951.3	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)C(=O)O[Si](C)(C)C(C)(C)C	2821.3	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)C(=O)O[Si](C)(C)C(C)(C)C	2600.7	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1O[Si](C)(C)C(C)(C)C	3132.8	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1O[Si](C)(C)C(C)(C)C	2880.6	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)=C1O[Si](C)(C)C(C)(C)C	2648.4	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.3	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.1	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.3	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.7	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2908.6	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2655.6	Standard polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3329.6	Semi standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3092.7	Standard non polar	33892256
2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-4900000000-07d1147b517282204792	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid GC-MS (TBDMS_2_1) - 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 - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 10V, Positive-QTOF	splash10-014j-0950000000-690e769cf650565fe9f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 20V, Positive-QTOF	splash10-0f6x-1900000000-3a12fa0151907dfc5120	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 40V, Positive-QTOF	splash10-0006-9700000000-fc8e1de408539627a925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 10V, Negative-QTOF	splash10-03kc-0950000000-42086f0c51c0591b5e5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 20V, Negative-QTOF	splash10-0ht9-1910000000-cf5a87b311f9a1bd3544	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid 40V, Negative-QTOF	splash10-0f9l-3900000000-476d4338458eba627be0	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	¹³C NMR Spectrum (1D, 200 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	¹H NMR Spectrum (1D, 300 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	¹³C NMR Spectrum (1D, 400 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	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	¹³C NMR Spectrum (1D, 800 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	¹H NMR Spectrum (1D, 900 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

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

304542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

343523

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 2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid (HMDB0247060)

MOL for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

3D MOL for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

3D SDF for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

3D-SDF for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

PDB for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

3D PDB for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

SMILES for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

INCHI for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

Structure for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

3D Structure for HMDB0247060 (2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra