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Showing metabocard for Fluorodopamine (HMDB0252375)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:39 UTC
Update Date2021-09-26 23:04:54 UTC
HMDB IDHMDB0252375
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluorodopamine
Description4-[2-(fluoroamino)ethyl]benzene-1,2-diol belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on 4-[2-(fluoroamino)ethyl]benzene-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluorodopamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluorodopamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252375 (Fluorodopamine)


  Mrv1652309112112152D          

 12 12  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for HMDB0252375 (Fluorodopamine)

HMDB0252375
     RDKit          3D
Fluorodopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6505    0.2655   -0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    0.0246   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.9501   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.1591   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.4670    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.7543    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.1160    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.1619   -1.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.5959   -1.9205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.4955    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.7343    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.6982    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    0.9823   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.5147   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -1.9297   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.6701    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.8036    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.1743    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.1627    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.1624   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.0794    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.2680    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0252375 (Fluorodopamine)


  Mrv1652309112112152D          

 12 12  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252375

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(CCNF)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FNO2/c9-10-4-3-6-1-2-7(11)8(12)5-6/h1-2,5,10-12H,3-4H2

> <INCHI_KEY>
WODALLKZZFNQQR-UHFFFAOYSA-N

> <FORMULA>
C8H10FNO2

> <MOLECULAR_WEIGHT>
171.171

> <EXACT_MASS>
171.069556729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28807716259322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(fluoroamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.366990429

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.914971307093168

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472290995992775

> <JCHEM_PKA_STRONGEST_BASIC>
2.2142578383261395

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
54.4423

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(fluoroamino)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252375 (Fluorodopamine)

HMDB0252375
     RDKit          3D
Fluorodopamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.6505    0.2655   -0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    0.0246   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.9501   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.1591   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.4670    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -0.7543    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.1160    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -0.1619   -1.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.5959   -1.9205 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.4955    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.7343    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795    1.6982    1.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    0.9823   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.5147   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -1.9297   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.6701    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.8036    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -0.1743    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.1627    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.1624   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.0794    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    2.2680    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0252375 (Fluorodopamine)

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  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   10  F   UNK     0      -1.334   6.930   0.000  0.00  0.00           F+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  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   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0252375 (Fluorodopamine)

COMPND    HMDB0252375
HETATM    1  O1  UNL     1      -3.650   0.266  -0.980  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.351   0.025  -0.500  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.578  -0.950  -1.119  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.320  -1.159  -0.627  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.224  -0.467   0.437  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.578  -0.754   0.898  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.608   0.116   0.174  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.522  -0.162  -1.260  1.00  0.00           N  
HETATM    9  F1  UNL     1       3.423   0.596  -1.921  1.00  0.00           F  
HETATM   10  C7  UNL     1      -0.565   0.495   1.033  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.837   0.734   0.567  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.679   1.698   1.134  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.194   0.982  -0.511  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.957  -1.515  -1.950  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.293  -1.930  -1.116  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.689  -0.670   1.995  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.840  -1.804   0.622  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.630  -0.174   0.491  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.352   1.163   0.410  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.582   0.162  -1.562  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.208   1.079   1.873  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.401   2.268   1.913  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   10
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   22
END
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SMILES for HMDB0252375 (Fluorodopamine)

OC1=C(O)C=C(CCNF)C=C1
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INCHI for HMDB0252375 (Fluorodopamine)

InChI=1S/C8H10FNO2/c9-10-4-3-6-1-2-7(11)8(12)5-6/h1-2,5,10-12H,3-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H10FNO2
Average Molecular Weight171.171
Monoisotopic Molecular Weight171.069556729
IUPAC Name4-[2-(fluoroamino)ethyl]benzene-1,2-diol
Traditional Name4-[2-(fluoroamino)ethyl]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OC1=C(O)C=C(CCNF)C=C1
InChI Identifier
InChI=1S/C8H10FNO2/c9-10-4-3-6-1-2-7(11)8(12)5-6/h1-2,5,10-12H,3-4H2
InChI KeyWODALLKZZFNQQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP1.22ALOGPS
logP1.37ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.44 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.60430932474
DeepCCS[M-H]-132.91130932474
DeepCCS[M-2H]-170.43430932474
DeepCCS[M+Na]+145.97230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluorodopamineOC1=C(O)C=C(CCNF)C=C12921.3Standard polar33892256
FluorodopamineOC1=C(O)C=C(CCNF)C=C11666.7Standard non polar33892256
FluorodopamineOC1=C(O)C=C(CCNF)C=C11575.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fluorodopamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C)C=C1O[Si](C)(C)C1827.2Semi standard non polar33892256
Fluorodopamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C)C=C1O[Si](C)(C)C1825.6Standard non polar33892256
Fluorodopamine,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C)C=C1O[Si](C)(C)C1718.0Standard polar33892256
Fluorodopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2509.7Semi standard non polar33892256
Fluorodopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2451.9Standard non polar33892256
Fluorodopamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(F)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2105.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-5900000000-0f7beef9832f3ac8c39f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluorodopamine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 10V, Positive-QTOFsplash10-0079-0900000000-4d52bf659a60cb5f760e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 20V, Positive-QTOFsplash10-014r-0900000000-95dc3a76b0e1385833992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 40V, Positive-QTOFsplash10-014i-8900000000-26a9245cc25870e0e5602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 10V, Negative-QTOFsplash10-00di-0900000000-c8f02352d0a022d8acfe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 20V, Negative-QTOFsplash10-00dr-0900000000-12c23bc19dd1da5b8c6f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluorodopamine 40V, Negative-QTOFsplash10-00fv-9400000000-51b3cf6c71a980661de02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15916784
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17783959
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]