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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014938

Secondary Accession Numbers

HMDB14938

Metabolite Identification

Common Name

Fenoldopam

Description

Fenoldopam is only found in individuals that have used or taken this drug. It is a dopamine D1 receptor agonist that is used as an antihypertensive agent. It lowers blood pressure through arteriolar vasodilation. [PubChem]Fenoldopam is a rapid-acting vasodilator. It is an agonist for D₁-like dopamine receptors and binds with moderate affinity to α₂-adrenoceptors. It has no significant affinity for D₂-like receptors, α₁ and β-adrenoceptors, 5_HT1 and 5_HT2 receptors, or muscarinic receptors. Fenoldopam is a racemic mixture with the R-isomer responsible for the biological activity. The R-isomer has approximately 250-fold higher affinity for D₁-like receptors than does the S-isomer. In non-clinical studies, fenoldopam had no agonist effect on presynaptic D₂-like dopamine receptors, or α or β -adrenoceptors, nor did it affect angiotensin-converting enzyme activity. Fenoldopam may increase norepinephrine plasma concentration.

Structure

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

HMDB0259527
     RDKit          3D
Fenoldopam, (S)-
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.3413    1.7114    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.0494    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.8867   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.2315   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.2844   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.9655   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.0109    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.8615    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -2.7697   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.6454   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.3307   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0004   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.3082    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.2615    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    3.5775    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.9678    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.9800    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.6542   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.2330   -0.3034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.1116    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.5443    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    2.7117    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2872   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.1231   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.3768   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.4624    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -2.5977    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -3.8604    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -2.7739   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.7148   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.8507    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -1.6598   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.5333    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.3239    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    2.7144    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.4973    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.6740    2.1604 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 12  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
M  END

800
  Mrv0541 02231215012D          

 21 23  0  0  1  0            999 V2000
    1.6500    0.3114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    1.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014938

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

> <INCHI_KEY>
TVURRHSHRRELCG-UHFFFAOYSA-N

> <FORMULA>
C16H16ClNO3

> <MOLECULAR_WEIGHT>
305.756

> <EXACT_MASS>
305.08187109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.705469205452648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.920520197192234

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.706175529253164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117505370293962

> <JCHEM_PKA_STRONGEST_BASIC>
10.404716561658438

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
82.68470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoldopam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259527
     RDKit          3D
Fenoldopam, (S)-
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.3413    1.7114    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.0494    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.8867   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.2315   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.2844   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.9655   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.0109    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.8615    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -2.7697   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.6454   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.3307   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0004   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.3082    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.2615    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    3.5775    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.9678    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.9800    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.6542   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.2330   -0.3034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.1116    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.5443    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    2.7117    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2872   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.1231   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.3768   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.4624    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -2.5977    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -3.8604    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -2.7739   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.7148   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.8507    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -1.6598   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.5333    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.3239    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    2.7144    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.4973    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.6740    2.1604 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 12  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 800                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   0.581   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       6.134  -3.935   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.291  -2.566   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.390  -3.061   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.956   3.486   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.574   0.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.186   0.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.917   2.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.799   0.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.456   2.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.416   3.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.778  -0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.331  -1.486   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.460  -0.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.013  -2.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.212   0.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.549  -1.703   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.567  -1.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416  -0.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.753  -2.663   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.186  -2.100   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   18                                                            
CONECT    4   21                                                            
CONECT    5    8   11                                                       
CONECT    6    7    8   12                                                  
CONECT    7    6    9   13                                                  
CONECT    8    5    6                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11    5   10                                                       
CONECT   12    6   16   17                                                  
CONECT   13    7   15                                                       
CONECT   14    1    9   18                                                  
CONECT   15    2   13   18                                                  
CONECT   16   12   19                                                       
CONECT   17   12   20                                                       
CONECT   18    3   14   15                                                  
CONECT   19   16   21                                                       
CONECT   20   17   21                                                       
CONECT   21    4   19   20                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0259527
HETATM    1  O1  UNL     1       5.341   1.711   0.120  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.121   1.049   0.070  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.496   0.887  -1.155  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.284   0.231  -1.217  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.642  -0.284  -0.102  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.354  -0.966  -0.276  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.152  -2.011   0.777  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.953  -2.861   0.620  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.723  -2.770  -0.561  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.738  -1.645  -0.524  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.105  -0.331  -0.280  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.770   0.000  -0.167  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.351   1.308   0.067  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.340   2.261   0.181  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.968   3.578   0.414  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.683   1.968   0.073  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.635   2.980   0.198  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.040   0.654  -0.159  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -4.734   0.233  -0.303  1.00  0.00          CL  
HETATM   20  C15 UNL     1       2.282  -0.112   1.107  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.501   0.544   1.194  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.336   2.712   0.251  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.986   1.287  -2.049  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.826   0.123  -2.191  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.320  -1.377  -1.300  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.037  -1.462   1.755  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.094  -2.598   0.864  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.731  -3.860   0.840  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.143  -2.774  -1.512  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.345  -3.715  -0.626  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.379  -1.851   0.380  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.385  -1.660  -1.405  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.702   1.533   0.151  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.646   4.324   0.507  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.618   2.714   0.110  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.815  -0.497   1.990  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.997   0.674   2.160  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3   21
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   20
CONECT    6    7   12   25
CONECT    7    8   26   27
CONECT    8    9   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14   14   33
CONECT   14   15   16
CONECT   15   34
CONECT   16   17   18   18
CONECT   17   35
CONECT   18   19
CONECT   20   21   21   36
CONECT   21   37
END

HMDB0259527
     RDKit          3D
Fenoldopam, (S)-
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.3413    1.7114    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.0494    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.8867   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.2315   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.2844   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.9655   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.0109    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -2.8615    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -2.7697   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -1.6454   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.3307   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0004   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508    1.3082    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.2615    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    3.5775    0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.9678    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    2.9800    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.6542   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.2330   -0.3034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2818   -0.1116    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.5443    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    2.7117    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2872   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    0.1231   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.3768   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.4624    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -2.5977    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -3.8604    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1433   -2.7739   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -3.7148   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.8507    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -1.6598   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.5333    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    4.3239    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    2.7144    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.4973    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.6740    2.1604 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
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 12  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fenoldopamum	ChEBI
Carlacor	Kegg
Corlopam	MeSH, HMDB
SK And F 82526J	MeSH, HMDB
Fenoldopam hydrobromide	MeSH, HMDB
SK And F82526	MeSH, HMDB
Fenoldopam mesylate	MeSH, HMDB
Hydrobromide, fenoldopam	MeSH, HMDB
SK And F 82526	MeSH, HMDB
SK And F-82526	MeSH, HMDB
SK And F-82526J	MeSH, HMDB
SK And F82526J	MeSH, HMDB

Chemical Formula

C₁₆H₁₆ClNO₃

Average Molecular Weight

305.756

Monoisotopic Molecular Weight

305.08187109

IUPAC Name

6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

Traditional Name

fenoldopam

CAS Registry Number

67227-57-0

SMILES

OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

InChI Identifier

InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

InChI Key

TVURRHSHRRELCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Not Available

Direct Parent

Benzazepines

Alternative Parents

Substituents

Benzazepine
1-hydroxy-2-unsubstituted benzenoid
Azepine
Aralkylamine
Phenol
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Azacycle
Secondary aliphatic amine
Secondary amine
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzazepine (CHEBI:5002 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.27 g/L	Not Available
LogP	2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	2.39	ALOGPS
logP	1.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.68 m³·mol⁻¹	ChemAxon
Polarizability	30.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	202.477	30932474
DeepCCS	[M+Na]+	178.041	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.1	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.27 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8894 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	156.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoldopam	OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12	4176.5	Standard polar	33892256
Fenoldopam	OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12	3004.2	Standard non polar	33892256
Fenoldopam	OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12	2955.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenoldopam,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O)C(O)=C3Cl)C=C1	2927.4	Semi standard non polar	33892256
Fenoldopam,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C2C(=C1Cl)CCNCC2C1=CC=C(O)C=C1	3009.7	Semi standard non polar	33892256
Fenoldopam,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CCNCC2C2=CC=C(O)C=C2)C(Cl)=C1O	2962.1	Semi standard non polar	33892256
Fenoldopam,1TMS,isomer #4	C[Si](C)(C)N1CCC2=C(C=C(O)C(O)=C2Cl)C(C2=CC=C(O)C=C2)C1	3028.6	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O[Si](C)(C)C)C(O)=C3Cl)C=C1	2908.0	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O)C(O[Si](C)(C)C)=C3Cl)C=C1	2947.4	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O)C(O)=C3Cl)C=C1	2944.8	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CCNCC2C2=CC=C(O)C=C2)C(Cl)=C1O[Si](C)(C)C	2959.6	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=C1Cl)CCN([Si](C)(C)C)CC2C1=CC=C(O)C=C1	2980.4	Semi standard non polar	33892256
Fenoldopam,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(CCN([Si](C)(C)C)CC2C2=CC=C(O)C=C2)C(Cl)=C1O	2967.2	Semi standard non polar	33892256
Fenoldopam,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3Cl)C=C1	2975.2	Semi standard non polar	33892256
Fenoldopam,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O[Si](C)(C)C)C(O)=C3Cl)C=C1	2903.0	Semi standard non polar	33892256
Fenoldopam,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O)C(O[Si](C)(C)C)=C3Cl)C=C1	2925.4	Semi standard non polar	33892256
Fenoldopam,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CCN([Si](C)(C)C)CC2C2=CC=C(O)C=C2)C(Cl)=C1O[Si](C)(C)C	2952.1	Semi standard non polar	33892256
Fenoldopam,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3Cl)C=C1	2958.6	Semi standard non polar	33892256
Fenoldopam,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3Cl)C=C1	2934.6	Standard non polar	33892256
Fenoldopam,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C)CCC3=C2C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3Cl)C=C1	3059.4	Standard polar	33892256
Fenoldopam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O)C(O)=C3Cl)C=C1	3183.5	Semi standard non polar	33892256
Fenoldopam,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=C1Cl)CCNCC2C1=CC=C(O)C=C1	3280.3	Semi standard non polar	33892256
Fenoldopam,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCNCC2C2=CC=C(O)C=C2)C(Cl)=C1O	3255.9	Semi standard non polar	33892256
Fenoldopam,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCC2=C(C=C(O)C(O)=C2Cl)C(C2=CC=C(O)C=C2)C1	3295.7	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3Cl)C=C1	3399.4	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3470.5	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O)C(O)=C3Cl)C=C1	3404.5	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCNCC2C2=CC=C(O)C=C2)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3485.2	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=C1Cl)CCN([Si](C)(C)C(C)(C)C)CC2C1=CC=C(O)C=C1	3533.4	Semi standard non polar	33892256
Fenoldopam,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCN([Si](C)(C)C(C)(C)C)CC2C2=CC=C(O)C=C2)C(Cl)=C1O	3481.3	Semi standard non polar	33892256
Fenoldopam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CNCCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3651.6	Semi standard non polar	33892256
Fenoldopam,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3Cl)C=C1	3603.9	Semi standard non polar	33892256
Fenoldopam,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3669.8	Semi standard non polar	33892256
Fenoldopam,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CCN([Si](C)(C)C(C)(C)C)CC2C2=CC=C(O)C=C2)C(Cl)=C1O[Si](C)(C)C(C)(C)C	3715.4	Semi standard non polar	33892256
Fenoldopam,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3868.3	Semi standard non polar	33892256
Fenoldopam,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3743.5	Standard non polar	33892256
Fenoldopam,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CN([Si](C)(C)C(C)(C)C)CCC3=C2C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3Cl)C=C1	3412.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0391000000-76fb34f9a9a26d6b44fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (3 TMS) - 70eV, Positive	splash10-0aba-2401970000-73047b4dfcaaafe57809	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoldopam GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoldopam , positive-QTOF	splash10-0a4i-0429000000-b564c6e7915f2c21d65e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoldopam 35V, Positive-QTOF	splash10-0a4i-0932000000-36040192f388490c2894	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fenoldopam 35V, Negative-QTOF	splash10-0udi-0009000000-a3c9d39f57ede3fb8753	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 10V, Positive-QTOF	splash10-0a4i-0019000000-38d4bbf63344a33870af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 20V, Positive-QTOF	splash10-0a4i-0597000000-3eddf57e3857fb78798a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 40V, Positive-QTOF	splash10-014i-1690000000-db191e036303301ef9e1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 10V, Negative-QTOF	splash10-0udi-0009000000-c0b9604707625fc0532a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 20V, Negative-QTOF	splash10-0udi-0029000000-bf2fa5ca5d4643e1e393	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 40V, Negative-QTOF	splash10-0006-9050000000-0209a54b80e04e330ca0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 10V, Positive-QTOF	splash10-0a4i-0029000000-0f08ec911c469a6f223b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 20V, Positive-QTOF	splash10-0a4i-0029000000-11f25d33ed7394af33b0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 40V, Positive-QTOF	splash10-05r0-1980000000-3267b8e156f7b79e5946	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 10V, Negative-QTOF	splash10-0udi-0009000000-9eb426379aeb5cbbe7f3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 20V, Negative-QTOF	splash10-0udi-2019000000-6f182fa06df66c61a001	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoldopam 40V, Negative-QTOF	splash10-001i-9230000000-935df3216caca6ef8abe	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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	Taking drug identified by DrugBank entry DB00800	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00800	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00800

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3224

KEGG Compound ID

C07693

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenoldopam

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

5002

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Alpha-2A adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is oxymetazoline > clonidine > epinephrine > norepinephrine > phenylephrine > dopamine > p-synephrine > p-tyramine > serotonin = p-octopamine. For antagonists, the rank order is yohimbine > phentolamine = mianserine > chlorpromazine = spiperone = prazosin > propanolol > alprenolol = pindolol
Gene Name:: ADRA2A
Uniprot ID:: P08913
Molecular weight:: 48956.3

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Martin SW, Broadley KJ: Renal vasodilatation by dopexamine and fenoldopam due to alpha 1-adrenoceptor blockade. Br J Pharmacol. 1995 May;115(2):349-55. [PubMed:7670737 ]

Enzyme Details

2. Alpha-2B adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is clonidine > norepinephrine > epinephrine = oxymetazoline > dopamine > p-tyramine = phenylephrine > serotonin > p-synephrine / p-octopamine. For antagonists, the rank order is yohimbine > chlorpromazine > phentolamine > mianserine > spiperone > prazosin > alprenolol > propanolol > pindolol
Gene Name:: ADRA2B
Uniprot ID:: P18089
Molecular weight:: 49953.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Martin SW, Broadley KJ: Renal vasodilatation by dopexamine and fenoldopam due to alpha 1-adrenoceptor blockade. Br J Pharmacol. 1995 May;115(2):349-55. [PubMed:7670737 ]

Enzyme Details

3. Alpha-2C adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins
Gene Name:: ADRA2C
Uniprot ID:: P18825
Molecular weight:: 49521.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Martin SW, Broadley KJ: Renal vasodilatation by dopexamine and fenoldopam due to alpha 1-adrenoceptor blockade. Br J Pharmacol. 1995 May;115(2):349-55. [PubMed:7670737 ]

Enzyme Details

4. D(1A) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD1
Uniprot ID:: P21728
Molecular weight:: 49292.8

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Zeng C, Han Y, Huang H, Yu C, Ren H, Shi W, He D, Huang L, Yang C, Wang X, Zhou L, Jose PA: D1-like receptors inhibit insulin-induced vascular smooth muscle cell proliferation via down-regulation of insulin receptor expression. J Hypertens. 2009 May;27(5):1033-41. doi: 10.1097/HJH.0b013e3283293c7b. [PubMed:19293728 ]
Dhasmana KM, Villalon CM, Zhu YN, Parmar SS: The role of dopamine (D2), alpha and beta-adrenoceptor receptors in the decrease in gastrointestinal transit induced by dopamine and dopamine-related drugs in the rat. Pharmacol Res. 1993 May-Jun;27(4):335-47. [PubMed:8103596 ]

Enzyme Details

5. D(1B) dopamine receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase
Gene Name:: DRD5
Uniprot ID:: P21918
Molecular weight:: 52950.5

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Zeng C, Han Y, Huang H, Yu C, Ren H, Shi W, He D, Huang L, Yang C, Wang X, Zhou L, Jose PA: D1-like receptors inhibit insulin-induced vascular smooth muscle cell proliferation via down-regulation of insulin receptor expression. J Hypertens. 2009 May;27(5):1033-41. doi: 10.1097/HJH.0b013e3283293c7b. [PubMed:19293728 ]
Dhasmana KM, Villalon CM, Zhu YN, Parmar SS: The role of dopamine (D2), alpha and beta-adrenoceptor receptors in the decrease in gastrointestinal transit induced by dopamine and dopamine-related drugs in the rat. Pharmacol Res. 1993 May-Jun;27(4):335-47. [PubMed:8103596 ]

Showing metabocard for Fenoldopam (HMDB0014938)

MOL for HMDB0014938 (Fenoldopam)

3D MOL for HMDB0014938 (Fenoldopam)

3D SDF for HMDB0014938 (Fenoldopam)

3D-SDF for HMDB0014938 (Fenoldopam)

PDB for HMDB0014938 (Fenoldopam)

3D PDB for HMDB0014938 (Fenoldopam)

SMILES for HMDB0014938 (Fenoldopam)

INCHI for HMDB0014938 (Fenoldopam)

Structure for HMDB0014938 (Fenoldopam)

3D Structure for HMDB0014938 (Fenoldopam)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References