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Showing metabocard for 5-Hydroxydopamine (HMDB0004817)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 12:53:30 UTC
Update Date2023-02-21 17:17:04 UTC
HMDB IDHMDB0004817
Secondary Accession Numbers
  • HMDB04817
Metabolite Identification
Common Name5-Hydroxydopamine
Description5-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
Data?1676999824
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004817 (5-Hydroxydopamine)


  Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   18.7164  -15.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1454  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -20.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -19.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -19.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -16.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -18.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0004817 (5-Hydroxydopamine)

HMDB0004817
     RDKit          3D
5-Hydroxydopamine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8030   -0.5663    0.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.5672    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.0716   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.1083   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.9131   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.8649   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -1.8980   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.2571    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    0.3711    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.2944    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.4208    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.2022    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.1759    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.0881   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.6310    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.1159    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.1210   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.5198   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.7543   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.7052   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -0.3659    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.1481    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    1.9947    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0004817 (5-Hydroxydopamine)


  Mrv0541 02231219592D          

 12 12  0  0  0  0            999 V2000
   18.7164  -15.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1454  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874  -16.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -20.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -19.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -19.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -16.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -17.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164  -18.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0020  -18.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004817

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.1778

> <EXACT_MASS>
169.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.110230246963898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-aminoethyl)benzene-1,2,3-triol

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.41738155285414813

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.232234246343577

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.895096881392481

> <JCHEM_PKA_STRONGEST_BASIC>
8.992034766705297

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
45.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxydopamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004817 (5-Hydroxydopamine)

HMDB0004817
     RDKit          3D
5-Hydroxydopamine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8030   -0.5663    0.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.5672    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.0716   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.1083   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.9131   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -0.8649   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -1.8980   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.2571    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732    0.3711    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.2944    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.4208    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.2022    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.1759    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176    0.0881   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.6310    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317   -0.1159    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.1210   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -0.5198   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.7543   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.7052   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -0.3659    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.1481    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    1.9947    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0004817 (5-Hydroxydopamine)

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
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3D PDB for HMDB0004817 (5-Hydroxydopamine)

COMPND    HMDB0004817
HETATM    1  N1  UNL     1       3.803  -0.566   0.573  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.375  -0.567   0.820  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.675   0.072  -0.348  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.214   0.108  -0.172  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.626  -0.913  -0.597  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.994  -0.865  -0.424  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.830  -1.898  -0.856  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.503   0.257   0.197  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.873   0.371   0.403  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.715   1.294   0.636  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.211   2.421   1.258  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.353   1.202   0.442  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.297  -0.176   1.415  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.018   0.088  -0.212  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.061  -1.631   0.862  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.132  -0.116   1.780  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.033   1.121  -0.506  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.896  -0.520  -1.259  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.168  -1.754  -1.071  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.455  -2.705  -1.304  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.505  -0.366   0.099  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.587   3.148   1.558  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.316   1.995   0.770  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   12
CONECT    5    6   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9   10
CONECT    9   21
CONECT   10   11   12   12
CONECT   11   22
CONECT   12   23
END
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SMILES for HMDB0004817 (5-Hydroxydopamine)

NCCC1=CC(O)=C(O)C(O)=C1
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INCHI for HMDB0004817 (5-Hydroxydopamine)

InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Hydroxydopamine hydrobromideMeSH
5-Hydroxydopamine hydrochlorideMeSH
3,4,5-TrihydroxyphenethylamineHMDB
3,4,5-TrihydroxyphenylethylamineHMDB
5-(2-Aminoethyl)-pyrogallolHMDB
5-(2-Aminoethyl)1,2,3-benzenetriolHMDB
5-(2-Aminoethyl)benzene-1,2,3-triolHMDB
5-HydroxydopamineMeSH
Chemical FormulaC8H11NO3
Average Molecular Weight169.1778
Monoisotopic Molecular Weight169.073893223
IUPAC Name5-(2-aminoethyl)benzene-1,2,3-triol
Traditional Name5-hydroxydopamine
CAS Registry Number1927-04-4
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 KeyLCAINUZZHIZKKS-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatecholamines 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.52 g/LALOGPS
logP-0.83ALOGPS
logP-0.42ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.23 m³·mol⁻¹ChemAxon
Polarizability17.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.89331661259
DarkChem[M-H]-133.51831661259
DeepCCS[M+H]+137.65730932474
DeepCCS[M-H]-133.82730932474
DeepCCS[M-2H]-171.56530932474
DeepCCS[M+Na]+147.10430932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-137.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-HydroxydopamineNCCC1=CC(O)=C(O)C(O)=C13033.9Standard polar33892256
5-HydroxydopamineNCCC1=CC(O)=C(O)C(O)=C12170.8Standard non polar33892256
5-HydroxydopamineNCCC1=CC(O)=C(O)C(O)=C11929.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxydopamine,1TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O1889.4Semi standard non polar33892256
5-Hydroxydopamine,1TMS,isomer #2C[Si](C)(C)OC1=C(O)C=C(CCN)C=C1O1847.7Semi standard non polar33892256
5-Hydroxydopamine,1TMS,isomer #3C[Si](C)(C)NCCC1=CC(O)=C(O)C(O)=C12099.0Semi standard non polar33892256
5-Hydroxydopamine,2TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C)=C1O1853.1Semi standard non polar33892256
5-Hydroxydopamine,2TMS,isomer #2C[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O[Si](C)(C)C1817.7Semi standard non polar33892256
5-Hydroxydopamine,2TMS,isomer #3C[Si](C)(C)NCCC1=CC(O)=C(O)C(O[Si](C)(C)C)=C12025.6Semi standard non polar33892256
5-Hydroxydopamine,2TMS,isomer #4C[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C)C(O)=C11979.2Semi standard non polar33892256
5-Hydroxydopamine,2TMS,isomer #5C[Si](C)(C)N(CCC1=CC(O)=C(O)C(O)=C1)[Si](C)(C)C2249.4Semi standard non polar33892256
5-Hydroxydopamine,3TMS,isomer #1C[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C1877.2Semi standard non polar33892256
5-Hydroxydopamine,3TMS,isomer #2C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C12001.1Semi standard non polar33892256
5-Hydroxydopamine,3TMS,isomer #3C[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11956.1Semi standard non polar33892256
5-Hydroxydopamine,3TMS,isomer #4C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O2203.3Semi standard non polar33892256
5-Hydroxydopamine,3TMS,isomer #5C[Si](C)(C)OC1=C(O)C=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O2189.5Semi standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #1C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12009.7Semi standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #1C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12077.5Standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #1C[Si](C)(C)NCCC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C11955.9Standard polar33892256
5-Hydroxydopamine,4TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2213.0Semi standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2195.6Standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #2C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O2151.1Standard polar33892256
5-Hydroxydopamine,4TMS,isomer #3C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2193.2Semi standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #3C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2200.0Standard non polar33892256
5-Hydroxydopamine,4TMS,isomer #3C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C2108.5Standard polar33892256
5-Hydroxydopamine,5TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2269.1Semi standard non polar33892256
5-Hydroxydopamine,5TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C2168.2Standard non polar33892256
5-Hydroxydopamine,5TMS,isomer #1C[Si](C)(C)OC1=CC(CCN([Si](C)(C)C)[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C1982.7Standard polar33892256
5-Hydroxydopamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O2149.0Semi standard non polar33892256
5-Hydroxydopamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(O)C=C(CCN)C=C1O2124.3Semi standard non polar33892256
5-Hydroxydopamine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O)C(O)=C12342.7Semi standard non polar33892256
5-Hydroxydopamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C(C)(C)C)=C1O2340.0Semi standard non polar33892256
5-Hydroxydopamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O)=C1O[Si](C)(C)C(C)(C)C2311.9Semi standard non polar33892256
5-Hydroxydopamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C12497.0Semi standard non polar33892256
5-Hydroxydopamine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C12467.4Semi standard non polar33892256
5-Hydroxydopamine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCC1=CC(O)=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C2674.4Semi standard non polar33892256
5-Hydroxydopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(CCN)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2546.8Semi standard non polar33892256
5-Hydroxydopamine,3TBDMS,isomer #2CC(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)=C12703.8Semi standard non polar33892256
5-Hydroxydopamine,3TBDMS,isomer #3CC(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)=C12672.7Semi standard non polar33892256
5-Hydroxydopamine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC(O)=C1O2872.4Semi standard non polar33892256
5-Hydroxydopamine,3TBDMS,isomer #5CC(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=C1O2876.4Semi standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #1CC(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)=C12918.1Semi standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #1CC(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)=C12787.6Standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #1CC(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)=C12481.2Standard polar33892256
5-Hydroxydopamine,4TBDMS,isomer #2CC(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)=C1O3138.9Semi standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #2CC(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)=C1O2935.3Standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #2CC(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)=C1O2558.7Standard polar33892256
5-Hydroxydopamine,4TBDMS,isomer #3CC(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)C3095.0Semi standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #3CC(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)C2929.1Standard non polar33892256
5-Hydroxydopamine,4TBDMS,isomer #3CC(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)C2527.6Standard polar33892256
5-Hydroxydopamine,5TBDMS,isomer #1CC(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)C3362.8Semi standard non polar33892256
5-Hydroxydopamine,5TBDMS,isomer #1CC(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)C3013.7Standard non polar33892256
5-Hydroxydopamine,5TBDMS,isomer #1CC(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)C2544.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-8900000000-3261e8bbf7b3af54c5cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (3 TMS) - 70eV, Positivesplash10-00di-5739000000-507d8522f66b456a2fd62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxydopamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Positive-QTOFsplash10-0fk9-0900000000-8e04fc6997168bc535da2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Positive-QTOFsplash10-0udi-1900000000-2a81a3333366e5ba86652016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Positive-QTOFsplash10-014i-9600000000-cb25b7126b075715bba32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Negative-QTOFsplash10-014i-0900000000-0ff3d26d1aa3f40c71fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Negative-QTOFsplash10-014i-0900000000-6194485699cb58a6436c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Negative-QTOFsplash10-0fvu-7900000000-261c0ce84c54c101a6df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Negative-QTOFsplash10-014i-0900000000-e3d8bfd20fe113d52f6a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Negative-QTOFsplash10-014i-0900000000-fdf10ada5f3052c8c89c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Negative-QTOFsplash10-014l-9500000000-1823aee91cfdeb5db4ba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 10V, Positive-QTOFsplash10-0udi-0900000000-4f208964945facf866eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 20V, Positive-QTOFsplash10-000i-0900000000-96b3f826e7344a186e852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxydopamine 40V, Positive-QTOFsplash10-0gc0-9100000000-929dc5293e2c2da6d8962021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0.1(0.06-0.13) umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023427
KNApSAcK IDC00042101
Chemspider ID102750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxydopamine
METLIN ID7081
PubChem Compound114772
PDB IDNot Available
ChEBI ID144646
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]