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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-24 12:53:30 UTC

Update Date

2023-02-21 17:17:04 UTC

HMDB ID

HMDB0004817

Secondary Accession Numbers

HMDB04817

Metabolite Identification

Common Name

5-Hydroxydopamine

Description

5-Hydroxydopamine belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution. 5-Hydroxydopamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 5-hydroxydopamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Hydroxydopamine.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.937 -29.787   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.605 -31.327   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.270 -31.327   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      33.604 -38.257   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      33.604 -36.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.937 -35.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.937 -31.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.604 -32.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.271 -32.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.937 -34.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.271 -33.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.604 -33.637   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    8                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    1    8    9                                                  
CONECT    8    3    7   12                                                  
CONECT    9    2    7   11                                                  
CONECT   10    6   11   12                                                  
CONECT   11    9   10                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxydopamine hydrobromide	MeSH
5-Hydroxydopamine hydrochloride	MeSH
3,4,5-Trihydroxyphenethylamine	HMDB
3,4,5-Trihydroxyphenylethylamine	HMDB
5-(2-Aminoethyl)-pyrogallol	HMDB
5-(2-Aminoethyl)1,2,3-benzenetriol	HMDB
5-(2-Aminoethyl)benzene-1,2,3-triol	HMDB
5-Hydroxydopamine	MeSH

Chemical Formula

C₈H₁₁NO₃

Average Molecular Weight

169.1778

Monoisotopic Molecular Weight

169.073893223

IUPAC Name

5-(2-aminoethyl)benzene-1,2,3-triol

Traditional Name

5-hydroxydopamine

CAS Registry Number

1927-04-4

SMILES

NCCC1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2

InChI Key

LCAINUZZHIZKKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Benzenetriol
Phenethylamine
Pyrogallol derivative
2-arylethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Polyol
Amine
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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 (HMDB: HMDB0004817)

Excreta

Biofluid or Excreta

Urine (PMID: 8255370)

Source

Endogenous

Endogenous (HMDB: HMDB0004817)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	5.52 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.42	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	8.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.23 m³·mol⁻¹	ChemAxon
Polarizability	17.11 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]+	136.893	31661259
DarkChem	[M-H]-	133.518	31661259
DeepCCS	[M+H]+	137.657	30932474
DeepCCS	[M-H]-	133.827	30932474
DeepCCS	[M-2H]-	171.565	30932474
DeepCCS	[M+Na]+	147.104	30932474
AllCCS	[M+H]+	137.4	32859911
AllCCS	[M+H-H2O]+	133.1	32859911
AllCCS	[M+NH4]+	141.4	32859911
AllCCS	[M+Na]+	142.6	32859911
AllCCS	[M-H]-	134.9	32859911
AllCCS	[M+Na-2H]-	136.0	32859911
AllCCS	[M+HCOO]-	137.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxydopamine	NCCC1=CC(O)=C(O)C(O)=C1	3033.9	Standard polar	33892256
5-Hydroxydopamine	NCCC1=CC(O)=C(O)C(O)=C1	2170.8	Standard non polar	33892256
5-Hydroxydopamine	NCCC1=CC(O)=C(O)C(O)=C1	1929.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxydopamine,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O	1889.4	Semi standard non polar	33892256
5-Hydroxydopamine,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(CCN)C=C1O	1847.7	Semi standard non polar	33892256
5-Hydroxydopamine,1TMS,isomer #3	C[Si](C)(C)NCCC1=CC(O)=C(O)C(O)=C1	2099.0	Semi standard non polar	33892256
5-Hydroxydopamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C)=C1O	1853.1	Semi standard non polar	33892256
5-Hydroxydopamine,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O[Si](C)(C)C	1817.7	Semi standard non polar	33892256
5-Hydroxydopamine,2TMS,isomer #3	C[Si](C)(C)NCCC1=CC(O)=C(O)C(O[Si](C)(C)C)=C1	2025.6	Semi standard non polar	33892256
5-Hydroxydopamine,2TMS,isomer #4	C[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	1979.2	Semi standard non polar	33892256
5-Hydroxydopamine,2TMS,isomer #5	C[Si](C)(C)N(CCC1=CC(O)=C(O)C(O)=C1)[Si](C)(C)C	2249.4	Semi standard non polar	33892256
5-Hydroxydopamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	1877.2	Semi standard non polar	33892256
5-Hydroxydopamine,3TMS,isomer #2	C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1	2001.1	Semi standard non polar	33892256
5-Hydroxydopamine,3TMS,isomer #3	C[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1956.1	Semi standard non polar	33892256
5-Hydroxydopamine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O	2203.3	Semi standard non polar	33892256
5-Hydroxydopamine,3TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2189.5	Semi standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #1	C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2009.7	Semi standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #1	C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2077.5	Standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #1	C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1955.9	Standard polar	33892256
5-Hydroxydopamine,4TMS,isomer #2	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2213.0	Semi standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #2	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2195.6	Standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #2	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2151.1	Standard polar	33892256
5-Hydroxydopamine,4TMS,isomer #3	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2193.2	Semi standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #3	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2200.0	Standard non polar	33892256
5-Hydroxydopamine,4TMS,isomer #3	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2108.5	Standard polar	33892256
5-Hydroxydopamine,5TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2269.1	Semi standard non polar	33892256
5-Hydroxydopamine,5TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2168.2	Standard non polar	33892256
5-Hydroxydopamine,5TMS,isomer #1	C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	1982.7	Standard polar	33892256
5-Hydroxydopamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O	2149.0	Semi standard non polar	33892256
5-Hydroxydopamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CCN)C=C1O	2124.3	Semi standard non polar	33892256
5-Hydroxydopamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O)C(O)=C1	2342.7	Semi standard non polar	33892256
5-Hydroxydopamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2340.0	Semi standard non polar	33892256
5-Hydroxydopamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2311.9	Semi standard non polar	33892256
5-Hydroxydopamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2497.0	Semi standard non polar	33892256
5-Hydroxydopamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2467.4	Semi standard non polar	33892256
5-Hydroxydopamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC1=CC(O)=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	2674.4	Semi standard non polar	33892256
5-Hydroxydopamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2546.8	Semi standard non polar	33892256
5-Hydroxydopamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2703.8	Semi standard non polar	33892256
5-Hydroxydopamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2672.7	Semi standard non polar	33892256
5-Hydroxydopamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1O	2872.4	Semi standard non polar	33892256
5-Hydroxydopamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2876.4	Semi standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2918.1	Semi standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2787.6	Standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2481.2	Standard polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3138.9	Semi standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2935.3	Standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2558.7	Standard polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3095.0	Semi standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2929.1	Standard non polar	33892256
5-Hydroxydopamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2527.6	Standard polar	33892256
5-Hydroxydopamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3362.8	Semi standard non polar	33892256
5-Hydroxydopamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3013.7	Standard non polar	33892256
5-Hydroxydopamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2544.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8900000000-3261e8bbf7b3af54c5cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5739000000-507d8522f66b456a2fd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 5-Hydroxydopamine 10V, Positive-QTOF	splash10-0fk9-0900000000-8e04fc6997168bc535da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Positive-QTOF	splash10-0udi-1900000000-2a81a3333366e5ba8665	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Positive-QTOF	splash10-014i-9600000000-cb25b7126b075715bba3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Negative-QTOF	splash10-014i-0900000000-0ff3d26d1aa3f40c71fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Negative-QTOF	splash10-014i-0900000000-6194485699cb58a6436c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Negative-QTOF	splash10-0fvu-7900000000-261c0ce84c54c101a6df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Negative-QTOF	splash10-014i-0900000000-e3d8bfd20fe113d52f6a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Negative-QTOF	splash10-014i-0900000000-fdf10ada5f3052c8c89c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Negative-QTOF	splash10-014l-9500000000-1823aee91cfdeb5db4ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Positive-QTOF	splash10-0udi-0900000000-4f208964945facf866eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Positive-QTOF	splash10-000i-0900000000-96b3f826e7344a186e85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Positive-QTOF	splash10-0gc0-9100000000-929dc5293e2c2da6d896	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.1(0.06-0.13) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	8255370	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

FDB023427

KNApSAcK ID

C00042101

Chemspider ID

102750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxydopamine

METLIN ID

7081

PubChem Compound

114772

PDB ID

Not Available

ChEBI ID

144646

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

Andrew R, Watson DG, Best SA, Midgley JM, Wenlong H, Petty RK: The determination of hydroxydopamines and other trace amines in the urine of parkinsonian patients and normal controls. Neurochem Res. 1993 Nov;18(11):1175-7. [PubMed:8255370 ]

Showing metabocard for 5-Hydroxydopamine (HMDB0004817)

MOL for HMDB0004817 (5-Hydroxydopamine)

3D MOL for HMDB0004817 (5-Hydroxydopamine)

3D SDF for HMDB0004817 (5-Hydroxydopamine)

3D-SDF for HMDB0004817 (5-Hydroxydopamine)

PDB for HMDB0004817 (5-Hydroxydopamine)

3D PDB for HMDB0004817 (5-Hydroxydopamine)

SMILES for HMDB0004817 (5-Hydroxydopamine)

INCHI for HMDB0004817 (5-Hydroxydopamine)

Structure for HMDB0004817 (5-Hydroxydopamine)

3D Structure for HMDB0004817 (5-Hydroxydopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra