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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:20:02 UTC

HMDB ID

HMDB0000609

Secondary Accession Numbers

HMDB00609

Metabolite Identification

Common Name

DL-Dopa

Description

DL-DOPA, also known as (+-)-DOPA or (R,S)-DOPA or DL-3,4-dihydroxyphenylalanine is an alpha amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). DL-DOPA also belongs to the class of organic compounds known as tyrosines and derivatives. Tyrosines 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. DL-DOPA is a racemic mixture of both D-DOPA and L-DOPA. D-DOPA is similar to L-DOPA (levodopa), but with opposite chirality. Levo- and dextro- rotation refer to a molecule's ability to rotate planes of polarized light in one or the other direction. Whereas L-DOPA is moderately effective in the treatment of Parkinson's disease (PD) by stimulating the production of dopamine in the brain, D-DOPA was at one time thought to be biologically inactive. However, it has recently been found that D-DOPA can be converted to L-DOPA and then to dopamine via the human enzyme known as D-amino acid oxidase and that racemic mixtures of DL-DOPA can be effective in treating Parkinsonism (PMID: 17924443 ; PMID: 3129126 ; PMID: 17042912 ). The biological production or biosynthesis of D-DOPA is thought to occur through bacterial conversion of tyrosine. L-DOPA is found naturally in both animals and plants. It is made via biosynthesis from the amino acid L-tyrosine by the enzyme tyrosine hydroxylase. L-DOPA is the precursor to the neurotransmitters dopamine, norepinephrine (noradrenaline), and epinephrine (adrenaline), which are collectively known as catecholamines.

Structure

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


  Mrv1652305271900102D          

 14 14  0  0  0  0            999 V2000
   15.3793   -8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -8.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -9.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648   -9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793  -10.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5227   -7.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0937   -7.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9503  -10.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793  -11.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5227   -6.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -7.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000609

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

> <INCHI_KEY>
WTDRDQBEARUVNC-UHFFFAOYSA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.079841092462985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dihydroxyphenylalanine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      28.708 -16.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.374 -16.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.375 -16.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.042 -18.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.042 -16.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.375 -14.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.374 -18.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.708 -19.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.709 -13.867   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      30.042 -13.867   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      26.041 -19.257   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.708 -20.797   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.709 -12.327   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      34.043 -14.637   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1    7                                                       
CONECT    3    6    5                                                       
CONECT    4    8    5                                                       
CONECT    5    1    3    4                                                  
CONECT    6    3   10    9                                                  
CONECT    7    2   11    8                                                  
CONECT    8    4    7   12                                                  
CONECT    9    6   13   14                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+-)-3-(3,4-Dihydroxyphenyl)alanine	ChEBI
(+-)-Dopa	ChEBI
(R,S)-Dopa	ChEBI
3',4'-Dihydroxyphenylalanine	ChEBI
3-Hydroxy-DL-tyrosine	ChEBI
3-Hydroxytyrosine	ChEBI
beta-(3,4-Dihydroxyphenyl)-DL-alpha-alanine	ChEBI
DL-3,4-Dopa	ChEBI
DL-beta-(3,4-Dihydroxyphenyl)-alpha-alanine	ChEBI
DL-beta-(3,4-Dihydroxyphenyl)alanine	ChEBI
DL-Dihydroxyphenylalanine	ChEBI
DL-Dioxyphenylalanine	ChEBI
b-(3,4-Dihydroxyphenyl)-DL-a-alanine	Generator
Β-(3,4-dihydroxyphenyl)-DL-α-alanine	Generator
DL-b-(3,4-Dihydroxyphenyl)-a-alanine	Generator
DL-Β-(3,4-dihydroxyphenyl)-α-alanine	Generator
DL-b-(3,4-Dihydroxyphenyl)alanine	Generator
DL-Β-(3,4-dihydroxyphenyl)alanine	Generator
(+/-) 3-(3,4-dihydroxyphenyl)alanine	HMDB
2-amino-3-(3,4-Dihydroxyphenyl)propanoate	HMDB
2-amino-3-(3,4-Dihydroxyphenyl)propanoic acid	HMDB
3,4-Dihydroxy-DL-phenylalanine	HMDB
3,4-Dihydroxyphenylalanine	HMDB, MeSH
3-(3,4-Dihydroxyphenyl)-DL-alanine	HMDB
a-amino-3,4-Dihydroxy-benzenepropanoate	HMDB
a-amino-3,4-Dihydroxy-benzenepropanoic acid	HMDB
alpha-amino-3,4-Dihydroxy-benzenepropanoate	HMDB
alpha-amino-3,4-Dihydroxy-benzenepropanoic acid	HMDB
alpha-amino-Hydrocaffeic acid	HMDB
b-(3,4-Dihydroxyphenyl)-a-alanine	HMDB
beta-(3,4-Dihydroxyphenyl)-alpha-alanine	HMDB
DL-3',4'-Dihydroxyphenylalanine	HMDB
DL-3,4-Dihydroxyphenylalanine	HMDB
DL-3-Hydroxytyrosine	HMDB
DL-4,5-Dihydroxyphenylalanine	HMDB
Dopa	MeSH, HMDB
3 Hydroxy DL tyrosine	MeSH, HMDB
3,4 Dihydroxyphenylalanine	MeSH, HMDB
beta-Hydroxytyrosine	MeSH, HMDB
Dihydroxyphenylalanine hydrochloride, (2:1)	MeSH, HMDB
beta Hydroxytyrosine	MeSH, HMDB
Dihydroxyphenylalanine	MeSH, HMDB

Chemical Formula

C₉H₁₁NO₄

Average Molecular Weight

197.1879

Monoisotopic Molecular Weight

197.068807845

IUPAC Name

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

Traditional Name

3',4'-dihydroxyphenylalanine

CAS Registry Number

63-84-3

SMILES

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

InChI Identifier

InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

InChI Key

WTDRDQBEARUVNC-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
Amphetamine or derivatives
Alpha-amino acid
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:49168 )
tyrosine derivative (CHEBI:49168 )
hydroxyphenylalanine (CHEBI:49168 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.6 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	144.271	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001783
[M+H]+	Not Available	154.292	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001783

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	9.06	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	49.08 m³·mol⁻¹	ChemAxon
Polarizability	19.08 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
DarkChem	[M+H]+	144.093	31661259
DarkChem	[M-H]-	139.541	31661259
AllCCS	[M+H]+	144.03	32859911
AllCCS	[M-H]-	141.185	32859911
DeepCCS	[M+H]+	137.849	30932474
DeepCCS	[M-H]-	134.698	30932474
DeepCCS	[M-2H]-	171.435	30932474
DeepCCS	[M+Na]+	146.974	30932474
AllCCS	[M+H]+	144.0	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.9	32859911
AllCCS	[M-H]-	141.2	32859911
AllCCS	[M+Na-2H]-	141.8	32859911
AllCCS	[M+HCOO]-	142.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-Dopa	NC(CC1=CC=C(O)C(O)=C1)C(O)=O	3394.8	Standard polar	33892256
DL-Dopa	NC(CC1=CC=C(O)C(O)=C1)C(O)=O	2115.6	Standard non polar	33892256
DL-Dopa	NC(CC1=CC=C(O)C(O)=C1)C(O)=O	2057.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DL-Dopa,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1O	2073.4	Semi standard non polar	33892256
DL-Dopa,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1O	2064.1	Semi standard non polar	33892256
DL-Dopa,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(O)=C1	2099.7	Semi standard non polar	33892256
DL-Dopa,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C(O)=C1)C(=O)O	2156.1	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	2033.1	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C	2057.1	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O	2104.3	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	2014.2	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O	2085.6	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C	2106.2	Semi standard non polar	33892256
DL-Dopa,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C	2292.2	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2066.7	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	2060.4	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	2105.9	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	2258.7	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2025.1	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2232.7	Semi standard non polar	33892256
DL-Dopa,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2245.6	Semi standard non polar	33892256
DL-Dopa,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2117.4	Semi standard non polar	33892256
DL-Dopa,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2123.9	Standard non polar	33892256
DL-Dopa,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	2192.0	Standard polar	33892256
DL-Dopa,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2265.6	Semi standard non polar	33892256
DL-Dopa,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2251.8	Standard non polar	33892256
DL-Dopa,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	2314.3	Standard polar	33892256
DL-Dopa,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2285.9	Semi standard non polar	33892256
DL-Dopa,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2199.6	Standard non polar	33892256
DL-Dopa,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2351.5	Standard polar	33892256
DL-Dopa,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2239.1	Semi standard non polar	33892256
DL-Dopa,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2275.2	Standard non polar	33892256
DL-Dopa,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2344.4	Standard polar	33892256
DL-Dopa,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2358.2	Semi standard non polar	33892256
DL-Dopa,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2238.3	Standard non polar	33892256
DL-Dopa,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	2182.2	Standard polar	33892256
DL-Dopa,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1O	2330.6	Semi standard non polar	33892256
DL-Dopa,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1O	2321.4	Semi standard non polar	33892256
DL-Dopa,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(O)=C1	2344.0	Semi standard non polar	33892256
DL-Dopa,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(O)=C1)C(=O)O	2421.1	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2558.4	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2553.8	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	2635.7	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2513.0	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	2589.4	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2593.3	Semi standard non polar	33892256
DL-Dopa,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2717.3	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2769.9	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2806.4	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #3	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)=C1)C(=O)O	2841.0	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #4	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=C1O	2984.3	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2754.1	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #6	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=C1O	2938.9	Semi standard non polar	33892256
DL-Dopa,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2901.9	Semi standard non polar	33892256
DL-Dopa,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)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3015.2	Semi standard non polar	33892256
DL-Dopa,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)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2890.0	Standard non polar	33892256
DL-Dopa,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)=C1)C(=O)O[Si](C)(C)C(C)(C)C	2665.4	Standard polar	33892256
DL-Dopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[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	3175.0	Semi standard non polar	33892256
DL-Dopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[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	3010.5	Standard non polar	33892256
DL-Dopa,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[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	2690.4	Standard polar	33892256
DL-Dopa,4TBDMS,isomer #3	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=C1O[Si](C)(C)C(C)(C)C	3195.0	Semi standard non polar	33892256
DL-Dopa,4TBDMS,isomer #3	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=C1O[Si](C)(C)C(C)(C)C	2939.8	Standard non polar	33892256
DL-Dopa,4TBDMS,isomer #3	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=C1O[Si](C)(C)C(C)(C)C	2714.9	Standard polar	33892256
DL-Dopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)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	3124.8	Semi standard non polar	33892256
DL-Dopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)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	3037.7	Standard non polar	33892256
DL-Dopa,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)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	2718.5	Standard polar	33892256
DL-Dopa,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)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.7	Semi standard non polar	33892256
DL-Dopa,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)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.9	Standard non polar	33892256
DL-Dopa,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)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3900000000-e27bccc5fb602b6f1098	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2391000000-1855886013a2095957cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Dopa GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4900000000-51469f201a754d9d871d	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0ue9-0900000000-9a2dc91dda37ccd6d764	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0a59-3900000000-51fb8377ac819b0b3100	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00or-9200000000-467c6d2d6b1c5185bac8	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , negative-QTOF	splash10-000b-0900000000-0805d147ed6a4a5615f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , negative-QTOF	splash10-000i-0900000000-0535cbfb1f2866998bd8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , negative-QTOF	splash10-0a59-0900000000-02a7e481355ecaedcf9f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa , negative-QTOF	splash10-000i-0900000000-664479c3e56237ecf94c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , positive-QTOF	splash10-0udr-0900000000-431d201400cf2fb08fad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , positive-QTOF	splash10-052r-0900000000-9177ea4b8f53bd44dc93	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-bf5afb57c3944eb31c73	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa , positive-QTOF	splash10-0udr-0900000000-791d6239bfe8cf2cb189	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 40V, Negative-QTOF	splash10-0a59-0900000000-02a7e481355ecaedcf9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 20V, Negative-QTOF	splash10-000i-0900000000-9de24eed142a3f0928f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 10V, Negative-QTOF	splash10-000b-0900000000-412eb3979672d859993d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 20V, Positive-QTOF	splash10-052r-0900000000-2a1dc85195d73c3a878b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 10V, Positive-QTOF	splash10-0udr-0900000000-02b57b8211288da98141	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DL-Dopa 40V, Positive-QTOF	splash10-0a4i-0900000000-0f14fd981694b50996ae	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 10V, Positive-QTOF	splash10-0uea-0900000000-7cd68d059960262e024c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 20V, Positive-QTOF	splash10-0udi-0900000000-31563ea2d36808cf260c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 40V, Positive-QTOF	splash10-00di-8900000000-07fa521201594d25db7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 10V, Negative-QTOF	splash10-0002-0900000000-079ea72e0cb84251b6c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 20V, Negative-QTOF	splash10-0092-1900000000-6bcbd38a361ba2abf5bd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 40V, Negative-QTOF	splash10-00di-9800000000-6e59379b40a21e5e2a33	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 10V, Positive-QTOF	splash10-0udi-0900000000-65da392a07028d302f21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Dopa 20V, Positive-QTOF	splash10-0k9i-0900000000-ec3a1ce52a52091b7d94	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	14.0 +/- 2.5 uM	Adult (>18 years old)	Both	Progressive dementia	17031479	details

Associated Disorders and Diseases

Disease References

Alzheimer's disease
Fonteh AN, Harrington RJ, Tsai A, Liao P, Harrington MG: Free amino acid and dipeptide changes in the body fluids from Alzheimer's disease subjects. Amino Acids. 2007 Feb;32(2):213-24. Epub 2006 Oct 10. [PubMed:17031479 ]

Associated OMIM IDs

104300 (Alzheimer's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022140

KNApSAcK ID

C00018152

Chemspider ID

813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dihydroxyphenylalanine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

49168

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)

Download (PDF)

General References

Goldstein DS, Eisenhofer G, Kopin IJ: Sources and significance of plasma levels of catechols and their metabolites in humans. J Pharmacol Exp Ther. 2003 Jun;305(3):800-11. Epub 2003 Mar 20. [PubMed:12649306 ]
Ichise M, Kim YJ, Ballinger JR, Vines D, Erami SS, Tanaka F, Lang AE: SPECT imaging of pre- and postsynaptic dopaminergic alterations in L-dopa-untreated PD. Neurology. 1999 Apr 12;52(6):1206-14. [PubMed:10214745 ]
Kesten SR, Heffner TG, Johnson SJ, Pugsley TA, Wright JL, Wise LD: Design, synthesis, and evaluation of chromen-2-ones as potent and selective human dopamine D4 antagonists. J Med Chem. 1999 Sep 9;42(18):3718-25. [PubMed:10479303 ]
Furukawa Y, Nygaard TG, Gutlich M, Rajput AH, Pifl C, DiStefano L, Chang LJ, Price K, Shimadzu M, Hornykiewicz O, Haycock JW, Kish SJ: Striatal biopterin and tyrosine hydroxylase protein reduction in dopa-responsive dystonia. Neurology. 1999 Sep 22;53(5):1032-41. [PubMed:10496263 ]
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Enzymes

Enzyme Details

1. Tyrosinase

General function:: Involved in oxidoreductase activity
Specific function:: This is a copper-containing oxidase that functions in the formation of pigments such as melanins and other polyphenolic compounds. Catalyzes the rate-limiting conversions of tyrosine to DOPA, DOPA to DOPA-quinone and possibly 5,6-dihydroxyindole to indole-5,6 quinone.
Gene Name:: TYR
Uniprot ID:: P14679
Molecular weight:: 60392.69

Enzyme Details

2. Tyrosine 3-monooxygenase

General function:: Involved in monooxygenase activity
Specific function:: Plays an important role in the physiology of adrenergic neurons.
Gene Name:: TH
Uniprot ID:: P07101
Molecular weight:: 55611.26

Enzyme Details

3. Aromatic-L-amino-acid decarboxylase

General function:: Involved in carboxy-lyase activity
Specific function:: Catalyzes the decarboxylation of L-3,4-dihydroxyphenylalanine (DOPA) to dopamine, L-5-hydroxytryptophan to serotonin and L-tryptophan to tryptamine.
Gene Name:: DDC
Uniprot ID:: P20711
Molecular weight:: 53893.755

Showing metabocard for DL-Dopa (HMDB0000609)

MOL for HMDB0000609 (DL-Dopa)

3D MOL for HMDB0000609 (DL-Dopa)

3D SDF for HMDB0000609 (DL-Dopa)

3D-SDF for HMDB0000609 (DL-Dopa)

PDB for HMDB0000609 (DL-Dopa)

3D PDB for HMDB0000609 (DL-Dopa)

SMILES for HMDB0000609 (DL-Dopa)

INCHI for HMDB0000609 (DL-Dopa)

Structure for HMDB0000609 (DL-Dopa)

3D Structure for HMDB0000609 (DL-Dopa)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes