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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:07:10 UTC

Update Date

2021-09-26 23:00:35 UTC

HMDB ID

HMDB0249603

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carazolol

Description

1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol, also known as conducton or suacron, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Carazolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carazolol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249603
     RDKit          3D
Carazolol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9274    1.2515   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    0.0304   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.4280    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -0.8059    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.5676    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.9511   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.0679   -1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.1911    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.1256    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.8443    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -2.1810    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.0592    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -2.5577    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.2135    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.4922   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.8169   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    1.9448   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.1726   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.2817   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.1470    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.8828    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.3755    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    1.1304   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.0122   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.7636   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -0.5579   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.1391    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.5279    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422    0.8276   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -0.7679    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -2.4704    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.1448   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7275   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0614   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.7607    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.8025    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5594    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -4.1285    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -3.2301    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.8744   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8201   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    4.0455   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    4.2596   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.1968    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 14  2  0
 21 16  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
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

  Mrv1652306031607032D          

 22 24  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.9230    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249603

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3

> <INCHI_KEY>
BQXQGZPYHWWCEB-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2

> <MOLECULAR_WEIGHT>
298.386

> <EXACT_MASS>
298.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14522535929929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7118590460000003

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002545466079965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030473047731569

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164073874416

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
87.78970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-carazolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249603
     RDKit          3D
Carazolol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9274    1.2515   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    0.0304   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.4280    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -0.8059    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.5676    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.9511   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.0679   -1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.1911    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.1256    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.8443    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -2.1810    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.0592    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -2.5577    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.2135    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.4922   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.8169   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    1.9448   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.1726   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.2817   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.1470    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.8828    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.3755    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    1.1304   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.0122   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.7636   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -0.5579   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.1391    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.5279    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422    0.8276   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -0.7679    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -2.4704    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.1448   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7275   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0614   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.7607    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.8025    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5594    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -4.1285    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -3.2301    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.8744   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8201   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    4.0455   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    4.2596   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.1968    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 14  2  0
 21 16  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
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.042  -0.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.574  -0.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.416   1.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.479   0.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.321   2.344   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.853   2.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -6.479   3.590   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   14                                                       
CONECT    7    4   15                                                       
CONECT    8    5   16                                                       
CONECT    9    5   17                                                       
CONECT   10   13   19                                                       
CONECT   11   13   22                                                       
CONECT   12    1    2   19                                                  
CONECT   13   10   11   21                                                  
CONECT   14    6   15   18                                                  
CONECT   15    7   14   20                                                  
CONECT   16    8   18   20                                                  
CONECT   17    9   18   22                                                  
CONECT   18   14   16   17                                                  
CONECT   19   10   12                                                       
CONECT   20   15   16                                                       
CONECT   21   13                                                            
CONECT   22   11   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0249603
HETATM    1  C1  UNL     1      -3.927   1.252  -1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.519   0.030  -0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.846   0.428   0.290  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.832  -0.806   0.420  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.758  -1.568   0.027  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.460  -0.951  -0.291  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.454  -0.068  -1.361  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.883  -0.191   0.900  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.446   0.126   0.680  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.422  -0.844   0.644  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.251  -2.181   0.868  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.330  -3.059   0.807  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.578  -2.558   0.518  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.796  -1.214   0.287  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.891  -0.492  -0.009  1.00  0.00           N  
HETATM   16  C12 UNL     1       4.575   0.817  -0.144  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.331   1.945  -0.441  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.708   3.173  -0.512  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.345   3.282  -0.291  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.613   2.147   0.003  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.207   0.883   0.084  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.714  -0.375   0.353  1.00  0.00           C  
HETATM   23  H1  UNL     1      -3.638   1.130  -2.080  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.793   2.012  -1.107  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.146   1.764  -0.459  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.938  -0.558  -1.335  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.573   1.139   1.082  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.212  -0.528   0.718  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.542   0.828  -0.475  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.055  -0.768   1.443  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.612  -2.470   0.732  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.068  -2.145  -0.940  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.685  -1.727  -0.584  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.561   0.061  -1.737  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.460   0.761   1.015  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.054  -0.802   1.821  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.279  -2.559   1.136  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.176  -4.128   0.987  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.410  -3.230   0.468  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.861  -0.874  -0.122  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.390   1.820  -0.608  1.00  0.00           H  
HETATM   42  H20 UNL     1       5.287   4.046  -0.741  1.00  0.00           H  
HETATM   43  H21 UNL     1       2.856   4.260  -0.349  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.548   2.197   0.180  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   11   22
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   22   22
CONECT   15   16   40
CONECT   16   17   17   21
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22
END

HMDB0249603
     RDKit          3D
Carazolol
 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9274    1.2515   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    0.0304   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.4280    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -0.8059    0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -1.5676    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.9511   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.0679   -1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.1911    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    0.1256    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.8443    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -2.1810    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -3.0592    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -2.5577    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -1.2135    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.4922   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.8169   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    1.9448   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.1726   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.2817   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.1470    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.8828    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.3755    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    1.1304   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.0122   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.7636   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -0.5579   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.1391    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124   -0.5279    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422    0.8276   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -0.7679    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -2.4704    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679   -2.1448   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.7275   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0614   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.7607    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.8025    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.5594    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -4.1285    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -3.2301    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.8744   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904    1.8201   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    4.0455   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    4.2596   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.1968    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 10  1  0
 22 14  2  0
 21 16  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
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Conducton	Kegg
Suacron	Kegg
Carazolol, (+)-isomer	MeSH
Carazolol, (+-)-isomer	MeSH
Carazolol, monohydrochloride	MeSH
Carazolol, (-)-isomer	MeSH

Chemical Formula

C₁₈H₂₂N₂O₂

Average Molecular Weight

298.386

Monoisotopic Molecular Weight

298.168127956

IUPAC Name

1-(9H-carbazol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

Traditional Name

(+)-carazolol

CAS Registry Number

Not Available

SMILES

CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3

InChI Key

BQXQGZPYHWWCEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

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
logP	3.12	ALOGPS
logP	2.71	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	57.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.79 m³·mol⁻¹	ChemAxon
Polarizability	34.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.503	30932474
DeepCCS	[M-H]-	165.145	30932474
DeepCCS	[M-2H]-	198.313	30932474
DeepCCS	[M+Na]+	173.596	30932474
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	176.2	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carazolol	CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	3914.7	Standard polar	33892256
Carazolol	CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	2674.4	Standard non polar	33892256
Carazolol	CC(C)NCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	2823.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carazolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2951.1	Semi standard non polar	33892256
Carazolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2793.4	Standard non polar	33892256
Carazolol,2TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3238.9	Standard polar	33892256
Carazolol,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	2770.9	Semi standard non polar	33892256
Carazolol,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	2647.4	Standard non polar	33892256
Carazolol,2TMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	3057.4	Standard polar	33892256
Carazolol,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2885.2	Semi standard non polar	33892256
Carazolol,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	2784.0	Standard non polar	33892256
Carazolol,2TMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3196.4	Standard polar	33892256
Carazolol,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2960.9	Semi standard non polar	33892256
Carazolol,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2788.3	Standard non polar	33892256
Carazolol,3TMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2962.6	Standard polar	33892256
Carazolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.5	Semi standard non polar	33892256
Carazolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.2	Standard non polar	33892256
Carazolol,2TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.0	Standard polar	33892256
Carazolol,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3128.5	Semi standard non polar	33892256
Carazolol,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3050.6	Standard non polar	33892256
Carazolol,2TBDMS,isomer #2	CC(C)NCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3205.4	Standard polar	33892256
Carazolol,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3286.2	Semi standard non polar	33892256
Carazolol,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.0	Standard non polar	33892256
Carazolol,2TBDMS,isomer #3	CC(C)N(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.2	Standard polar	33892256
Carazolol,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3524.1	Semi standard non polar	33892256
Carazolol,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3358.2	Standard non polar	33892256
Carazolol,3TBDMS,isomer #1	CC(C)N(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3182.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9720000000-ccf9876d33a0168ebdf5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carazolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - Carazolol 10V, Positive-QTOF	splash10-0002-1190000000-e7619c6fc474001d5090	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 20V, Positive-QTOF	splash10-00e9-8390000000-64d5a7f619b88d0ccdb5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 40V, Positive-QTOF	splash10-05gl-9400000000-6503760befc9f9927673	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 10V, Negative-QTOF	splash10-000t-1690000000-cadc6922a82a9434e027	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 20V, Negative-QTOF	splash10-001i-0900000000-e7326a115bb64734b8e0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 40V, Negative-QTOF	splash10-0ue9-0900000000-0be76a435314bf7e1961	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 10V, Positive-QTOF	splash10-0002-0090000000-1ff8a80a90c015635a67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 20V, Positive-QTOF	splash10-0002-8490000000-c90ec1aab0ffc2ac807e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 40V, Positive-QTOF	splash10-0ab9-9600000000-15614f89ea4ea69a7862	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 10V, Negative-QTOF	splash10-001j-0930000000-c57668141e9d3d52152d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 20V, Negative-QTOF	splash10-001i-0910000000-9e36524badee78ad71ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carazolol 40V, Negative-QTOF	splash10-001i-4900000000-8c22ec9e6f45d35dc2ee	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

71739

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. 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

Showing metabocard for Carazolol (HMDB0249603)

MOL for HMDB0249603 (Carazolol)

3D MOL for HMDB0249603 (Carazolol)

3D SDF for HMDB0249603 (Carazolol)

3D-SDF for HMDB0249603 (Carazolol)

PDB for HMDB0249603 (Carazolol)

3D PDB for HMDB0249603 (Carazolol)

SMILES for HMDB0249603 (Carazolol)

INCHI for HMDB0249603 (Carazolol)

Structure for HMDB0249603 (Carazolol)

3D Structure for HMDB0249603 (Carazolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes