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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:47:11 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041906

Secondary Accession Numbers

HMDB41906

Metabolite Identification

Common Name

Ibopamine

Description

Ibopamine, also known as SB 7505 or escandine, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on Ibopamine.

Structure

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

HMDB0041906
     RDKit          3D
Ibopamine
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.3585    2.5951    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.9948    1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.3197    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7231    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.0104    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.3343    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.0074    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.4096    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.1340   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7974    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -2.7251    1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -3.5695   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -4.1633    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -2.7462   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.0635    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.5668    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.1699   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.1017   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.8507   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    3.0106   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    2.3444   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.6386    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    3.3834   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    1.8183   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    3.1013    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    2.7428    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5507   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    2.0078   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    1.5929    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.1118    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8160    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.0591    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -4.4002   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -5.2733    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -3.6698    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -4.0699    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -3.0434   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -2.8113   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -1.6856   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.1612   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    3.8346   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    3.3837    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.7401    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    3.1356   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.5012   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    2.7049   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.6829    1.1678 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  2  0
 22  5  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
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END


  Mrv0541 09131211472D          

 22 22  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041906

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

> <INCHI_KEY>
WDKXLLJDNUBYCY-UHFFFAOYSA-N

> <FORMULA>
C17H25NO4

> <MOLECULAR_WEIGHT>
307.3847

> <EXACT_MASS>
307.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.363647764403375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(methylamino)ethyl]-2-[(2-methylpropanoyl)oxy]phenyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.521822050000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.005889188215189

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
84.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibopamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041906
     RDKit          3D
Ibopamine
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.3585    2.5951    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.9948    1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.3197    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7231    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.0104    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.3343    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.0074    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.4096    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.1340   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7974    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -2.7251    1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -3.5695   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -4.1633    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -2.7462   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.0635    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.5668    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.1699   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.1017   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.8507   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    3.0106   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    2.3444   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.6386    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    3.3834   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    1.8183   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    3.1013    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    2.7428    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5507   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    2.0078   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    1.5929    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.1118    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8160    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.0591    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -4.4002   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -5.2733    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -3.6698    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -4.0699    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -3.0434   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -2.8113   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -1.6856   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.1612   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    3.8346   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    3.3837    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.7401    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    3.1356   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.5012   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    2.7049   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.6829    1.1678 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  2  0
 22  5  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
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   18                                                            
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8    9   13                                                       
CONECT    9    8   18                                                       
CONECT   10   13   15                                                       
CONECT   11    1    2   16                                                  
CONECT   12    3    4   17                                                  
CONECT   13    6    8   10                                                  
CONECT   14    7   15   21                                                  
CONECT   15   10   14   22                                                  
CONECT   16   11   19   21                                                  
CONECT   17   12   20   22                                                  
CONECT   18    5    9                                                       
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   14   16                                                       
CONECT   22   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0041906
HETATM    1  C1  UNL     1       6.359   2.595   0.098  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.517   1.995   1.140  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.377   1.320   0.527  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.552   0.723   1.646  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.364   0.010   1.128  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.495  -1.334   0.831  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.403  -2.007   0.351  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.165  -1.410   0.145  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.919  -2.134  -0.346  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.821  -2.797   0.468  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.628  -2.725   1.708  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.977  -3.570  -0.051  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.755  -4.163   1.080  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.835  -2.746  -0.980  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.048  -0.063   0.446  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.173   0.567   0.253  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.481   1.170  -0.966  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.592   1.102  -1.855  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.760   1.851  -1.222  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.004   3.011  -0.280  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.781   2.344  -2.648  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.144   0.639   0.935  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.791   3.383  -0.433  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.759   1.818  -0.573  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.186   3.101   0.635  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.249   2.743   1.787  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.797   0.551  -0.152  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.780   2.008  -0.090  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.179   1.593   2.247  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.146   0.112   2.333  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.455  -1.816   0.986  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.518  -3.059   0.122  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.556  -4.400  -0.657  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.892  -5.273   0.936  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.751  -3.670   1.214  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.155  -4.070   2.008  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.902  -3.043  -0.965  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.473  -2.811  -2.045  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.698  -1.686  -0.694  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.634   1.161  -1.098  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.523   3.835  -0.829  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.051   3.384   0.167  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.681   2.740   0.559  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.547   3.136  -2.779  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.989   1.501  -3.346  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.758   2.705  -2.908  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.051   1.683   1.168  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   22
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   15
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   33
CONECT   13   34   35   36
CONECT   14   37   38   39
CONECT   15   16   22   22
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21   40
CONECT   20   41   42   43
CONECT   21   44   45   46
CONECT   22   47
END

HMDB0041906
     RDKit          3D
Ibopamine
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.3585    2.5951    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.9948    1.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.3197    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    0.7231    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    0.0104    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -1.3343    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.0074    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.4096    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.1340   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7974    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -2.7251    1.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -3.5695   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -4.1633    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -2.7462   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.0635    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    0.5668    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    1.1699   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.1017   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.8507   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    3.0106   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    2.3444   -2.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.6386    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    3.3834   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    1.8183   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    3.1013    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    2.7428    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    0.5507   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    2.0078   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    1.5929    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    0.1118    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.8160    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.0591    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -4.4002   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -5.2733    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -3.6698    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -4.0699    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -3.0434   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -2.8113   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -1.6856   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.1612   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    3.8346   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    3.3837    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.7401    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    3.1356   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.5012   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    2.7049   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.6829    1.1678 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
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  2  0
 22  5  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
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SB 7505	HMDB
Escandine	HMDB
Inopamil	HMDB
N-Methyldopamine diisobutyrate	HMDB
Ibopamine hydrochloride	HMDB
Propanoic acid, 2-methyl-, 4-(2-(methylamino)ethyl)-1,2-phenylene ester	HMDB

Chemical Formula

C₁₇H₂₅NO₄

Average Molecular Weight

307.3847

Monoisotopic Molecular Weight

307.178358293

IUPAC Name

5-[2-(methylamino)ethyl]-2-[(2-methylpropanoyl)oxy]phenyl 2-methylpropanoate

Traditional Name

ibopamine

CAS Registry Number

66195-31-1

SMILES

CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1

InChI Identifier

InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

InChI Key

WDKXLLJDNUBYCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenethylamine
Phenoxy compound
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041906)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.33	ALOGPS
logP	3.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.73 m³·mol⁻¹	ChemAxon
Polarizability	34.36 Å³	ChemAxon
Number of Rings	1	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]+	173.84	31661259
DarkChem	[M-H]-	172.869	31661259
DeepCCS	[M+H]+	179.574	30932474
DeepCCS	[M-H]-	177.216	30932474
DeepCCS	[M-2H]-	210.102	30932474
DeepCCS	[M+Na]+	185.667	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	171.0	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ibopamine	CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1	2527.4	Standard polar	33892256
Ibopamine	CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1	2238.4	Standard non polar	33892256
Ibopamine	CNCCC1=CC(OC(=O)C(C)C)=C(OC(=O)C(C)C)C=C1	2056.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ibopamine,1TMS,isomer #1	CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C)C=C1OC(=O)C(C)C	2213.9	Semi standard non polar	33892256
Ibopamine,1TMS,isomer #1	CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C)C=C1OC(=O)C(C)C	2263.8	Standard non polar	33892256
Ibopamine,1TBDMS,isomer #1	CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)C(C)C	2464.5	Semi standard non polar	33892256
Ibopamine,1TBDMS,isomer #1	CC(C)C(=O)OC1=CC=C(CCN(C)[Si](C)(C)C(C)(C)C)C=C1OC(=O)C(C)C	2454.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ibopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9760000000-41ddee9974dfcde4e5ec	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ibopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 10V, Positive-QTOF	splash10-05fr-4295000000-83565a1e675fa98630b4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 20V, Positive-QTOF	splash10-00dl-9250000000-e69aae95e06d03fab2d2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 40V, Positive-QTOF	splash10-00dl-9300000000-9c4ddf5dee10d0eaa046	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 10V, Negative-QTOF	splash10-0a4i-3039000000-27c9725bbb91b75f9325	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 20V, Negative-QTOF	splash10-052r-7294000000-28e8466b28b4e9ed15d4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 40V, Negative-QTOF	splash10-000i-9210000000-91b5fc0267d21e8b56b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 10V, Negative-QTOF	splash10-0a4r-1049000000-2352fb1cc7bda7262426	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 20V, Negative-QTOF	splash10-052r-9453000000-356af1a0fd79661ce689	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 40V, Negative-QTOF	splash10-000i-6930000000-4a5bb42dd64ccd3cad04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 10V, Positive-QTOF	splash10-056r-0092000000-2f27162916992a0858fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 20V, Positive-QTOF	splash10-0a6r-1292000000-2ca5c13990d54c960af8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ibopamine 40V, Positive-QTOF	splash10-0006-7930000000-437e3ce02b941297c15f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13316

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ibopamine

METLIN ID

Not Available

PubChem Compound

68555

PDB ID

Not Available

ChEBI ID

Not Available

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

Showing metabocard for Ibopamine (HMDB0041906)

MOL for HMDB0041906 (Ibopamine)

3D MOL for HMDB0041906 (Ibopamine)

3D SDF for HMDB0041906 (Ibopamine)

3D-SDF for HMDB0041906 (Ibopamine)

PDB for HMDB0041906 (Ibopamine)

3D PDB for HMDB0041906 (Ibopamine)

SMILES for HMDB0041906 (Ibopamine)

INCHI for HMDB0041906 (Ibopamine)

Structure for HMDB0041906 (Ibopamine)

3D Structure for HMDB0041906 (Ibopamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra