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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:52 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0061131

Secondary Accession Numbers

HMDB61131

Metabolite Identification

Common Name

Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid

Description

Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Carboxybupranolol, 4-chloro-3-benzoic acid is a metabolite of bupranolol. Bupranolol is a non-selective beta blocker without intrinsic sympathomimetic activity (ISA), but with strong membrane stabilizing activity. Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid is a very strong basic compound (based on its pKa). Its potency is similar to propranolol.

Structure

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

HMDB0061131
     RDKit          3D
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy...
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1304    0.8021    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5358   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.8186   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.0131   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.8981    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.0797    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.0285    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    1.2591    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.2631    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7156   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.7379   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.2318    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.2132    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -1.2307    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -2.1825    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -1.1917    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.8226    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.7987   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.7756   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    3.0273   -1.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.3079    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.1209    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.5071    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    1.3560   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.5591   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.8882   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -1.6370   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.2210   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -1.9704   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.6824    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.0753    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.0556    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    0.0219   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7391    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2321   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.3954    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.0587    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.3071    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.8757    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    2.6288   -0.9525 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv0541 07221312492D          

 20 20  0  0  0  0            999 V2000
   -3.1527   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    0.6482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061131

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)

> <INCHI_KEY>
IZPPAHZRVDTEHO-UHFFFAOYSA-N

> <FORMULA>
C14H20ClNO4

> <MOLECULAR_WEIGHT>
301.766

> <EXACT_MASS>
301.10808584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.08570948334307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.06592022764465283

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.088421124780723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8740749867456974

> <JCHEM_PKA_STRONGEST_BASIC>
9.757485041070858

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
77.1427

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061131
     RDKit          3D
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy...
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1304    0.8021    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5358   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.8186   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.0131   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.8981    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.0797    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.0285    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    1.2591    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.2631    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7156   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.7379   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.2318    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.2132    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -1.2307    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -2.1825    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -1.1917    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.8226    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.7987   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.7756   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    3.0273   -1.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.3079    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.1209    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.5071    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    1.3560   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.5591   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.8882   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -1.6370   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.2210   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -1.9704   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.6824    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.0753    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.0556    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    0.0219   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7391    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2321   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.3954    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.0587    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.3071    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.8757    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    2.6288   -0.9525 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -5.885  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.219  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.219  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.885  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.551  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.551  -1.100   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -5.885   1.210   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -5.885  -4.950   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.551  -5.720   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.219  -5.720   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.218  -0.330   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.218   1.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.884   1.980   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.884   3.520   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.550   1.210   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.783   1.980   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.117   1.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.451   1.980   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.784   1.210   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.118   1.980   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   11                                                  
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0061131
HETATM    1  C1  UNL     1      -5.130   0.802   0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.204   0.536  -1.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.666  -0.819  -1.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.233  -1.013  -1.241  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.981  -0.898   0.169  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.611  -1.080   0.527  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.712   0.029   0.050  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.059   1.259   0.554  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.730  -0.263   0.402  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.595   0.716  -0.141  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.963   0.738  -0.003  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.648  -0.232   0.709  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.017  -0.213   0.849  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.744  -1.231   1.597  1.00  0.00           C  
HETATM   15  O3  UNL     1       5.143  -2.182   2.156  1.00  0.00           O  
HETATM   16  O4  UNL     1       7.124  -1.192   1.724  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.702   0.823   0.247  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.014   1.799  -0.469  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.642   1.776  -0.607  1.00  0.00           C  
HETATM   20 CL1  UNL     1       2.801   3.027  -1.519  1.00  0.00          CL  
HETATM   21  H1  UNL     1      -4.211   1.308   0.571  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.362  -0.121   0.833  1.00  0.00           H  
HETATM   23  H3  UNL     1      -5.972   1.507   0.495  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.717   1.356  -1.792  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.278   0.559  -1.527  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.750  -0.888  -2.717  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.257  -1.637  -1.185  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.640  -0.221  -1.784  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.892  -1.970  -1.682  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.523  -1.682   0.639  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.215  -2.075   0.248  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.565  -1.056   1.654  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.753   0.022  -1.073  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.262   1.739   0.917  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.027  -1.232  -0.066  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.885  -0.395   1.497  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.118  -1.059   1.193  1.00  0.00           H  
HETATM   38  H18 UNL     1       7.538  -0.307   1.991  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.766   0.876   0.330  1.00  0.00           H  
HETATM   40  H20 UNL     1       5.538   2.629  -0.953  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   12   19
CONECT   12   13   37
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20
END

HMDB0061131
     RDKit          3D
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy...
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1304    0.8021    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.5358   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663   -0.8186   -1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -1.0131   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -0.8981    0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -1.0797    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.0285    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    1.2591    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -0.2631    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7156   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.7379   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.2318    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -0.2132    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -1.2307    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -2.1825    2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240   -1.1917    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    0.8226    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.7987   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.7756   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    3.0273   -1.5190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.3079    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -0.1209    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    1.5071    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    1.3560   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776    0.5591   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.8882   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -1.6370   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -0.2210   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -1.9704   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.6824    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.0753    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.0556    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    0.0219   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7391    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2321   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.3954    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.0587    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5377   -0.3071    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    0.8757    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    2.6288   -0.9525 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoate	Generator

Chemical Formula

C₁₄H₂₀ClNO₄

Average Molecular Weight

301.766

Monoisotopic Molecular Weight

301.10808584

IUPAC Name

3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

Traditional Name

3-[3-(butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)

InChI Key

IZPPAHZRVDTEHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
4-halobenzoic acid
Halobenzoic acid
Benzoic acid
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Organochloride
Organonitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Organic oxygen compound
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0061131)
Kidney (HMDB: HMDB0061131)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061131)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061131)

Cellular substructure

Cytoplasm (HMDB: HMDB0061131)

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	0.13 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-0.066	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.14 m³·mol⁻¹	ChemAxon
Polarizability	32.09 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
DeepCCS	[M+H]+	169.04	30932474
DeepCCS	[M-H]-	166.682	30932474
DeepCCS	[M-2H]-	199.568	30932474
DeepCCS	[M+Na]+	175.134	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	170.7	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	169.5	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid	CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O	3966.1	Standard polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid	CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O	2448.6	Standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid	CCCCNCC(O)COC1=C(Cl)C=CC(=C1)C(O)=O	2437.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TMS,isomer #1	CCCCNCC(COC1=CC(C(=O)O)=CC=C1Cl)O[Si](C)(C)C	2473.0	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TMS,isomer #2	CCCCNCC(O)COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl	2457.4	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TMS,isomer #3	CCCCN(CC(O)COC1=CC(C(=O)O)=CC=C1Cl)[Si](C)(C)C	2552.7	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TMS,isomer #1	CCCCNCC(COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl)O[Si](C)(C)C	2410.8	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TMS,isomer #2	CCCCN(CC(COC1=CC(C(=O)O)=CC=C1Cl)O[Si](C)(C)C)[Si](C)(C)C	2556.2	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TMS,isomer #3	CCCCN(CC(O)COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl)[Si](C)(C)C	2494.6	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl)O[Si](C)(C)C)[Si](C)(C)C	2506.7	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl)O[Si](C)(C)C)[Si](C)(C)C	2538.9	Standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1Cl)O[Si](C)(C)C)[Si](C)(C)C	2762.1	Standard polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TBDMS,isomer #1	CCCCNCC(COC1=CC(C(=O)O)=CC=C1Cl)O[Si](C)(C)C(C)(C)C	2720.4	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TBDMS,isomer #2	CCCCNCC(O)COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl	2719.6	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,1TBDMS,isomer #3	CCCCN(CC(O)COC1=CC(C(=O)O)=CC=C1Cl)[Si](C)(C)C(C)(C)C	2807.1	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TBDMS,isomer #1	CCCCNCC(COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl)O[Si](C)(C)C(C)(C)C	2903.0	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TBDMS,isomer #2	CCCCN(CC(COC1=CC(C(=O)O)=CC=C1Cl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3052.4	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,2TBDMS,isomer #3	CCCCN(CC(O)COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl)[Si](C)(C)C(C)(C)C	3012.0	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TBDMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.3	Semi standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TBDMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.4	Standard non polar	33892256
Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid,3TBDMS,isomer #1	CCCCN(CC(COC1=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1Cl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9630000000-5acd659769505b50a353	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fgc-9251200000-ba2aedde7c5361eb1ba6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 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 - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 10V, Positive-QTOF	splash10-0kai-4296000000-168b0a1b61e852d2e26c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 20V, Positive-QTOF	splash10-0a4i-9350000000-5c4f054fe03e36055027	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-10ea4f318bd02cf39976	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 10V, Negative-QTOF	splash10-0uk9-1549000000-5f1b5c63e43f48fd8b49	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 20V, Negative-QTOF	splash10-00fr-1900000000-c5cbe90e7ce3f7ceb314	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 40V, Negative-QTOF	splash10-004i-0900000000-00e398941dbf2b0649cd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 10V, Positive-QTOF	splash10-0udi-0129000000-45f0ecec6a1e358fd706	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 20V, Positive-QTOF	splash10-0w9r-2942000000-28c4e49cb962fb8a42a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 40V, Positive-QTOF	splash10-0fk9-5910000000-c09745774f43bcfcee02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 10V, Negative-QTOF	splash10-0udi-0319000000-c973e865a6519ba5c5cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 20V, Negative-QTOF	splash10-004i-0900000000-8079a8206472f73fc73a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid 40V, Negative-QTOF	splash10-004i-2900000000-a038017076ac7a73c838	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

180626

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 Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid (HMDB0061131)

MOL for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

3D MOL for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

3D SDF for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

3D-SDF for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

PDB for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

3D PDB for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

SMILES for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

INCHI for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

Structure for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

3D Structure for HMDB0061131 (Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra