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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014979

Secondary Accession Numbers

HMDB14979

Metabolite Identification

Common Name

Dobutamine

Description

Dobutamine is only found in individuals that have used or taken this drug. It is a beta-2 agonist catecholamine that has cardiac stimulant action without evoking vasoconstriction or tachycardia. It is proposed as a cardiotonic after myocardial infarction or open heart surgery. [PubChem]Dobutamine directly stimulates beta-1 receptors of the heart to increase myocardial contractility and stroke volume, resulting in increased cardiac output.

Structure

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

HMDB0243677
     RDKit          3D
(R)-Dobutamine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.0479    1.9096   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.5732    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.3630    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.4112   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1894   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.2823    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.1195    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -0.1506    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0492   -0.3309    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071   -1.2394    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -1.0660   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.4769   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.4419   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.8175    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.7439    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.8977   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.9209   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -0.7810   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -0.7938   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    0.3917   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.5471    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.3775    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    1.8302   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.2769    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.6120    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.4808    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.6587    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.1352    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.3775   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.3790   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.2998    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    1.9490    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6758   -0.3324   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -2.2240    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.9429   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.4123   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    0.5420   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.1652   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -1.8666    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -0.0960    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.8149   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.8101   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    0.0452   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.3700    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.2765    0.7577 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 11  5  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END

841
  Mrv0541 02231215022D          

 22 23  0  0  1  0            999 V2000
    3.5220    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014979

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

> <INCHI_KEY>
JRWZLRBJNMZMFE-UHFFFAOYSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43896019718562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.616255192047479

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.793444335484486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141794136413223

> <JCHEM_PKA_STRONGEST_BASIC>
9.27034282848593

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
88.39110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dobutamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243677
     RDKit          3D
(R)-Dobutamine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.0479    1.9096   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.5732    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.3630    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.4112   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1894   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.2823    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.1195    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -0.1506    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0492   -0.3309    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071   -1.2394    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -1.0660   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.4769   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.4419   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.8175    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.7439    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.8977   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.9209   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -0.7810   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -0.7938   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    0.3917   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.5471    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.3775    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    1.8302   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.2769    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.6120    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.4808    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.6587    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.1352    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.3775   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.3790   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.2998    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    1.9490    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6758   -0.3324   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -2.2240    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.9429   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.4123   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    0.5420   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.1652   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -1.8666    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -0.0960    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.8149   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.8101   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    0.0452   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.3700    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.2765    0.7577 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 11  5  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 841                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.574   7.169   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.244  -6.691   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907   5.629   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.576   0.239   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.576  -1.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.909  -2.071   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.909  -3.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.242   1.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.242  -2.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.242   2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.243  -4.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.908   3.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.577  -3.611   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.243  -5.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.908   4.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574   2.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.910  -4.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.577  -6.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.574   5.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.910  -5.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.241   3.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241   4.859   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   22                                                            
CONECT    4    5    8                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    4   10                                                       
CONECT    9    5                                                            
CONECT   10    8   12                                                       
CONECT   11    7   13   14                                                  
CONECT   12   10   15   16                                                  
CONECT   13   11   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16   12   21                                                       
CONECT   17   13   20                                                       
CONECT   18   14   20                                                       
CONECT   19    1   15   22                                                  
CONECT   20    2   17   18                                                  
CONECT   21   16   22                                                       
CONECT   22    3   19   21                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0014979
HETATM    1  C1  UNL     1      -1.514  -1.018   2.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.840  -0.548   1.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.838   0.940   0.916  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.138   1.609   0.835  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.064   1.269  -0.221  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.991   0.275   0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.911  -0.115  -0.940  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.930   0.488  -2.170  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.827   0.146  -3.174  1.00  0.00           O  
HETATM   10  C9  UNL     1      -4.018   1.483  -2.431  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.104   1.862  -1.471  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.494  -1.110   1.029  1.00  0.00           N  
HETATM   13  C11 UNL     1       1.369  -0.707   2.081  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.706  -1.377   1.853  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.307  -0.995   0.552  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.096  -1.671  -0.622  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.686  -1.264  -1.804  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.510  -0.155  -1.831  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.113   0.276  -2.994  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.740   0.546  -0.667  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.577   1.678  -0.679  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.137   0.115   0.498  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.662  -0.206   3.088  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.867  -1.770   2.829  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.470  -1.562   2.138  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.392  -1.034   0.230  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.127   1.167   0.094  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.319   1.352   1.836  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.005   2.732   0.806  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.662   1.454   1.826  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.049  -0.250   0.953  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.624  -0.895  -0.731  1.00  0.00           H  
HETATM   33  H11 UNL     1      -6.533  -0.561  -3.096  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.035   1.967  -3.420  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.397   2.632  -1.670  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.400  -2.124   0.925  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.007  -1.071   3.061  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.449   0.384   2.146  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.390  -1.100   2.698  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.575  -2.475   1.903  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.458  -2.532  -0.607  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.543  -1.774  -2.747  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.705   1.085  -2.979  1.00  0.00           H  
HETATM   44  H22 UNL     1       5.716   2.160   0.199  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.340   0.691   1.395  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   12   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   11
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   10
CONECT    9   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
END

HMDB0243677
     RDKit          3D
(R)-Dobutamine
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.0479    1.9096   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.5732    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.3630    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.4112   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492    0.1894   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    1.2823    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    1.1195    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -0.1506    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0492   -0.3309    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071   -1.2394    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798   -1.0660   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.4769   -0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -0.4419   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.8175    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.7439    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.8977   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.9209   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -0.7810   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -0.7938   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    0.3917   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    1.5471    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.3775    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    1.8302   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.2769    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    2.6120    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.4808    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -0.6587    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.1352    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.3775   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    1.3790   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    2.2998    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342    1.9490    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6758   -0.3324   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -2.2240    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.9429   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.4123   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    0.5420   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.1652   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -1.8666    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -0.0960    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.8149   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -2.8101   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    0.0452   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    2.3700    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.2765    0.7577 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 11  5  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol	ChEBI
3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine	ChEBI
4-{2-[3-(4-hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol	ChEBI
DL-Dobutamine	ChEBI
Dobutamina	ChEBI
Dobutaminum	ChEBI
rac-Dobutamine	ChEBI
Racemic-dobutamine	ChEBI
3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-b-phenylethylamine	Generator
3,4-Dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-β-phenylethylamine	Generator
Dobucor	HMDB
Dobuject	HMDB
Dobutamin hexal	HMDB
Dobutamin ratiopharm	HMDB
Dobutamin-ratiopharm	HMDB
Fresenius brand OF dobutamine hydrochloride	HMDB
Hydrochloride, dobutamine	HMDB
Inibsa brand OF dobutamine hydrochloride	HMDB
Rovi brand OF dobutamine hydrochloride	HMDB
Dobutamin fresenius	HMDB
Dobutamine hydrochloride	HMDB
Dobutamine tartrate	HMDB
Dobutamine tartrate (1:1), (R-(r,r))-isomer	HMDB
Dobutamine tartrate (1:1), (S-(r,r))-isomer	HMDB
Dobutamine, (-)-isomer	HMDB
Juste brand OF dobutamine hydrochloride	HMDB
Lactobionate, dobutamine	HMDB
Pisa brand OF dobutamine hydrochloride	HMDB
Dobutamin solvay	HMDB
Dobutamine phosphate (1:1) salt, (-)-isomer	HMDB
Dobutamine, phosphate (1:1) salt (+)-isomer	HMDB
Eli lilly brand OF dobutamine hydrochloride	HMDB
Irisfarma brand OF dobutamine hydrochloride	HMDB
Kendrick brand OF dobutamine hydrochloride	HMDB
Lilly brand OF dobutamine hydrochloride	HMDB
Solvay brand OF dobutamine hydrochloride	HMDB
Boehringer ingelheim brand OF dobutamine hydrochloride	HMDB
Dobutamina inibsa	HMDB
Dobutamina rovi	HMDB
Dobutamine (+)-isomer	HMDB
Dobutamine hydrobromide	HMDB
Dobutamine lactobionate	HMDB
Dobutrex	HMDB
Hexal brand OF dobutamine hydrochloride	HMDB
Hydrobromide, dobutamine	HMDB
Lilly 81929	HMDB
Oxiken	HMDB
Posiject	HMDB
Tartrate, dobutamine	HMDB
Ratiopharm brand OF dobutamine hydrochloride	HMDB

Chemical Formula

C₁₈H₂₃NO₃

Average Molecular Weight

301.3801

Monoisotopic Molecular Weight

301.167793607

IUPAC Name

4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

Traditional Name

dobutamine

CAS Registry Number

34368-04-2

SMILES

CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

InChI Key

JRWZLRBJNMZMFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Phenethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary amine (CHEBI:4670 )
catecholamine (CHEBI:4670 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014979)
Membrane (HMDB: HMDB0014979)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Dobutamine Action Pathway (PathBank: SMP0000662)

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	0.014 g/L	Not Available
LogP	3.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	168.2	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	9.27	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	7	ChemAxon
Refractivity	88.39 m³·mol⁻¹	ChemAxon
Polarizability	34.44 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	173.153	31661259
DarkChem	[M-H]-	173.45	31661259
DeepCCS	[M+H]+	176.732	30932474
DeepCCS	[M-H]-	174.374	30932474
DeepCCS	[M-2H]-	207.261	30932474
DeepCCS	[M+Na]+	182.826	30932474
AllCCS	[M+H]+	175.8	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.9	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	176.9	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dobutamine	CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1	4159.8	Standard polar	33892256
Dobutamine	CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1	2872.4	Standard non polar	33892256
Dobutamine	CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1	2901.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dobutamine,1TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)NCCC1=CC=C(O)C(O)=C1	2898.0	Semi standard non polar	33892256
Dobutamine,1TMS,isomer #2	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	2863.4	Semi standard non polar	33892256
Dobutamine,1TMS,isomer #3	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	2894.4	Semi standard non polar	33892256
Dobutamine,1TMS,isomer #4	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	3066.3	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	2810.8	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #2	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	2801.5	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #3	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	2991.7	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #4	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2864.5	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #5	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2961.8	Semi standard non polar	33892256
Dobutamine,2TMS,isomer #6	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2989.7	Semi standard non polar	33892256
Dobutamine,3TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2884.6	Semi standard non polar	33892256
Dobutamine,3TMS,isomer #2	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	2963.9	Semi standard non polar	33892256
Dobutamine,3TMS,isomer #3	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2943.9	Semi standard non polar	33892256
Dobutamine,3TMS,isomer #4	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2968.2	Semi standard non polar	33892256
Dobutamine,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3015.4	Semi standard non polar	33892256
Dobutamine,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2715.1	Standard non polar	33892256
Dobutamine,4TMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2866.6	Standard polar	33892256
Dobutamine,1TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NCCC1=CC=C(O)C(O)=C1	3165.5	Semi standard non polar	33892256
Dobutamine,1TBDMS,isomer #2	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3144.0	Semi standard non polar	33892256
Dobutamine,1TBDMS,isomer #3	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3168.7	Semi standard non polar	33892256
Dobutamine,1TBDMS,isomer #4	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3290.2	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3340.2	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #2	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3325.0	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #3	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3476.5	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #4	CC(CCC1=CC=C(O)C=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3376.8	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #5	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3466.9	Semi standard non polar	33892256
Dobutamine,2TBDMS,isomer #6	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3493.5	Semi standard non polar	33892256
Dobutamine,3TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3563.0	Semi standard non polar	33892256
Dobutamine,3TBDMS,isomer #2	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	3708.0	Semi standard non polar	33892256
Dobutamine,3TBDMS,isomer #3	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3680.9	Semi standard non polar	33892256
Dobutamine,3TBDMS,isomer #4	CC(CCC1=CC=C(O)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3690.9	Semi standard non polar	33892256
Dobutamine,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3931.0	Semi standard non polar	33892256
Dobutamine,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3435.2	Standard non polar	33892256
Dobutamine,4TBDMS,isomer #1	CC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3200.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-057r-3900000000-f2923e02084170324b85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (3 TMS) - 70eV, Positive	splash10-0uk9-2454290000-9465513295fd096051a4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dobutamine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QQ , positive-QTOF	splash10-0udi-0009000000-72fe7c46458e5a5d842b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QQ , positive-QTOF	splash10-0udi-0409000000-f41b2ba5a7a16faab22e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QQ , positive-QTOF	splash10-052r-0900000000-5a6988f6f954cc4d5970	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QQ , positive-QTOF	splash10-0a4r-1900000000-3760790cd7d468deb65b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QQ , positive-QTOF	splash10-0a4l-4900000000-8656459c9b16b99f096c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-IT , positive-QTOF	splash10-05n0-0900000000-b4956c2ea5a7aa86eb32	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0009000000-99dd6da8a1a7db9cdda3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QTOF , positive-QTOF	splash10-0f79-0903000000-297b7061da4a9bff6e29	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QTOF , positive-QTOF	splash10-0a4r-1900000000-a5825e1ad3ae4837917c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QTOF , positive-QTOF	splash10-0a4l-3900000000-84358b5b309fe282e24e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine LC-ESI-QTOF , positive-QTOF	splash10-0a4l-8900000000-fbdc06bd7571ae3e38a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 20V, Positive-QTOF	splash10-0f79-0903000000-3890980670c4ffca8018	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 40V, Positive-QTOF	splash10-0a4l-3900000000-e490ed53134da979dc5b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 50V, Positive-QTOF	splash10-0a4l-8900000000-fbdc06bd7571ae3e38a5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 30V, Positive-QTOF	splash10-0a4r-1900000000-40e3634057b84ae27896	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 40V, Positive-QTOF	splash10-0a4l-3900000000-84358b5b309fe282e24e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 30V, Positive-QTOF	splash10-0a4r-1900000000-a5825e1ad3ae4837917c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 10V, Positive-QTOF	splash10-0udi-0009000000-99dd6da8a1a7db9cdda3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dobutamine 20V, Positive-QTOF	splash10-0f79-0903000000-297b7061da4a9bff6e29	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 10V, Positive-QTOF	splash10-0udi-0419000000-f94f8045c53cdac06b38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 20V, Positive-QTOF	splash10-0k9j-0911000000-c07cfe14c28ee716fddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 40V, Positive-QTOF	splash10-0a70-5900000000-ba6987861a46cdc959a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 10V, Negative-QTOF	splash10-0udi-0109000000-83f213f0b5786d86e0de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 20V, Negative-QTOF	splash10-0udi-0429000000-a764f2b18bf3f07d9ed3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dobutamine 40V, Negative-QTOF	splash10-0uk9-1910000000-a0ed2c4b984d7efe415f	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Dobutamine Action Pathway		Not Available

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 DB00841	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00841	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00841

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33786

KEGG Compound ID

C06967

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dobutamine

METLIN ID

Not Available

PubChem Compound

36811

PDB ID

Not Available

ChEBI ID

4670

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. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

References

Raxworthy MJ, Youde IR, Gulliver PA: Catechol-O-methyltransferase: substrate-specificity and stereoselectivity for beta-adrenoceptor agents. Xenobiotica. 1986 Jan;16(1):47-52. [PubMed:2868577 ]
Yan M, Webster LT Jr, Blumer JL: Kinetic interactions of dopamine and dobutamine with human catechol-O-methyltransferase and monoamine oxidase in vitro. J Pharmacol Exp Ther. 2002 Apr;301(1):315-21. [PubMed:11907189 ]

Enzyme Details

2. Beta-1 adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. This receptor binds epinephrine and norepinephrine with approximately equal affinity
Gene Name:: ADRB1
Uniprot ID:: P08588
Molecular weight:: 51322.1

References

Junker V, Becker A, Huhne R, Zembatov M, Ravati A, Culmsee C, Krieglstein J: Stimulation of beta-adrenoceptors activates astrocytes and provides neuroprotection. Eur J Pharmacol. 2002 Jun 20;446(1-3):25-36. [PubMed:12098582 ]
La Rosee K, Huntgeburth M, Rosenkranz S, Bohm M, Schnabel P: The Arg389Gly beta1-adrenoceptor gene polymorphism determines contractile response to catecholamines. Pharmacogenetics. 2004 Nov;14(11):711-6. [PubMed:15564877 ]
Bruck H, Leineweber K, Temme T, Weber M, Heusch G, Philipp T, Brodde OE: The Arg389Gly beta1-adrenoceptor polymorphism and catecholamine effects on plasma-renin activity. J Am Coll Cardiol. 2005 Dec 6;46(11):2111-5. Epub 2005 Nov 4. [PubMed:16325050 ]
Raddatz A, Kubulus D, Winning J, Bauer I, Pradarutti S, Wolf B, Kreuer S, Rensing H: Dobutamine improves liver function after hemorrhagic shock through induction of heme oxygenase-1. Am J Respir Crit Care Med. 2006 Jul 15;174(2):198-207. Epub 2006 Apr 20. [PubMed:16627864 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. Beta-2 adrenergic receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine
Gene Name:: ADRB2
Uniprot ID:: P07550
Molecular weight:: 46458.3

References

Tibayan FA, Chesnutt AN, Folkesson HG, Eandi J, Matthay MA: Dobutamine increases alveolar liquid clearance in ventilated rats by beta-2 receptor stimulation. Am J Respir Crit Care Med. 1997 Aug;156(2 Pt 1):438-44. [PubMed:9279221 ]

Showing metabocard for Dobutamine (HMDB0014979)

MOL for HMDB0014979 (Dobutamine)

3D MOL for HMDB0014979 (Dobutamine)

3D SDF for HMDB0014979 (Dobutamine)

3D-SDF for HMDB0014979 (Dobutamine)

PDB for HMDB0014979 (Dobutamine)

3D PDB for HMDB0014979 (Dobutamine)

SMILES for HMDB0014979 (Dobutamine)

INCHI for HMDB0014979 (Dobutamine)

Structure for HMDB0014979 (Dobutamine)

3D Structure for HMDB0014979 (Dobutamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References