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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (17)transporters (1) Show 18 proteins XML

enzymes (17)transporters (1) Show 18 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:33 UTC

Update Date

2021-09-14 14:58:52 UTC

HMDB ID

HMDB0013946

Secondary Accession Numbers

HMDB13946

Metabolite Identification

Common Name

8-Hydroxycarvedilol

Description

8-Hydroxycarvedilol 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. 8-Hydroxycarvedilol is a very strong basic compound (based on its pKa). 8-Hydroxycarvedilol is only found in individuals that have used or taken Carvedilol.

Structure

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


  Mrv0541 06191310332D          

 31 34  0  0  0  0            999 V2000
   14.2598   -4.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   -5.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -8.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -6.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   -4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6313   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -7.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -8.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106  -10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6643  -11.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555  -11.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -9.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 18 31  1  0  0  0  0
M  END

HMDB0013946
     RDKit          3D
8-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6709   -1.1248   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.9104   -2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.5054   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.2950   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9043    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.7172    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.9120    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2955   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.5128   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.0613   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8164   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.2009   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0524    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3174    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.2456    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.0836    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2008    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.7212    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.2860    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    1.7773    3.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.7026    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1405    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    0.9380    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3401   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.0883   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.1098   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.6863   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.8795   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.4595   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    0.1396   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6488    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -2.2043   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -0.5115   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.8777   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -2.4670   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.5165    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -3.1792    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.7798    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.4358   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9585   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.7801   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4042    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4843   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.8580    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    2.4232    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.0461    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.3984    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.6903    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.4022    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.3094    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.2315    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    2.0752    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    1.2065    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.5441   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.0021   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.3538   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.6224   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  8  3  1  0
 31 18  1  0
 31 22  2  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END


  Mrv0541 06191310332D          

 31 34  0  0  0  0            999 V2000
   14.2598   -4.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   -5.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -8.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5463   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -6.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5407   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8047   -4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0857   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3658   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6313   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666   -7.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -3.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026   -8.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -9.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746   -9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9283  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106  -10.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6643  -11.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8555  -11.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -9.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013946

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3

> <INCHI_KEY>
GPPVNZVFGNMPNR-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01173559725855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8453399534547703

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.074918846090629

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691079097231635

> <JCHEM_PKA_STRONGEST_BASIC>
8.689794601609917

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013946
     RDKit          3D
8-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6709   -1.1248   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.9104   -2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.5054   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.2950   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9043    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.7172    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.9120    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2955   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.5128   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.0613   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8164   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.2009   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0524    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3174    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.2456    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.0836    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2008    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.7212    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.2860    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    1.7773    3.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.7026    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1405    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    0.9380    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3401   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.0883   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.1098   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.6863   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.8795   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.4595   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    0.1396   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6488    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -2.2043   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -0.5115   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.8777   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -2.4670   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.5165    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -3.1792    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.7798    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.4358   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9585   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.7801   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4042    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4843   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.8580    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    2.4232    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.0461    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.3984    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.6903    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.4022    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.3094    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.2315    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    2.0752    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    1.2065    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.5441   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.0021   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.3538   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.6224   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  8  3  1  0
 31 18  1  0
 31 22  2  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      26.618  -7.500   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.633 -10.418   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      29.209 -16.502   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.189 -17.107   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      25.286  -2.462   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      27.667 -12.730   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.056  -4.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.516  -4.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.532  -3.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.040  -3.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.111  -6.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.143 -10.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.635  -8.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.160 -11.271   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.096  -3.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.462  -6.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.683  -5.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.477  -3.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.178  -4.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.684 -13.886   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.890  -5.719   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.394  -4.194   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.191 -15.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.716 -17.961   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.206 -18.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.733 -19.117   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.713 -19.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.240 -20.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.730 -20.879   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.679 -17.410   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.018  -1.540   0.000  0.00  0.00           O+0
CONECT    1   11   13                                                       
CONECT    2   12                                                            
CONECT    3   23   24                                                       
CONECT    4   25   30                                                       
CONECT    5    9   10                                                       
CONECT    6   14   20                                                       
CONECT    7    8    9   11                                                  
CONECT    8    7   10   16                                                  
CONECT    9    5    7   15                                                  
CONECT   10    5    8   18                                                  
CONECT   11    1    7   17                                                  
CONECT   12    2   13   14                                                  
CONECT   13    1   12                                                       
CONECT   14    6   12                                                       
CONECT   15    9   19                                                       
CONECT   16    8   21                                                       
CONECT   17   11   19                                                       
CONECT   18   10   22   31                                                  
CONECT   19   15   17                                                       
CONECT   20    6   23                                                       
CONECT   21   16   22                                                       
CONECT   22   18   21                                                       
CONECT   23    3   20                                                       
CONECT   24    3   25   26                                                  
CONECT   25    4   24   27                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30    4                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0013946
HETATM    1  C1  UNL     1       7.671  -1.125  -2.734  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.320  -0.910  -2.376  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.830  -1.505  -1.235  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.624  -2.295  -0.448  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.169  -2.904   0.697  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.870  -2.717   1.070  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.062  -1.912   0.266  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.493  -1.296  -0.877  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.746  -0.513  -1.676  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.456  -0.061  -1.667  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.048   0.816  -0.530  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.664   1.201  -0.668  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.228   2.052   0.384  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.169   1.317   1.741  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.264   2.246   2.637  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.670   0.084   1.616  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.959   0.201   1.239  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.067   0.721   1.798  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.180   1.286   3.048  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.383   1.777   3.496  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.493   1.703   2.684  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.416   1.141   1.425  1.00  0.00           C  
HETATM   23  N2  UNL     1      -6.323   0.938   0.432  1.00  0.00           N  
HETATM   24  C18 UNL     1      -5.723   0.340  -0.613  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.148  -0.088  -1.853  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.503   0.110  -2.173  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.314  -0.686  -2.762  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.974  -0.880  -2.439  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.524  -0.460  -1.205  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.372   0.140  -0.301  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.223   0.649   0.969  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.794  -2.204  -2.907  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.939  -0.512  -3.602  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.311  -0.878  -1.841  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.669  -2.467  -0.718  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.845  -3.516   1.277  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.464  -3.179   1.969  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.021  -1.780   0.564  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.245   0.436  -2.648  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.765  -0.958  -1.631  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.628   1.780  -0.663  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.299   0.404   0.438  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.397   1.484  -1.611  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.985   2.858   0.516  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.791   2.423   0.211  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.231   1.046   2.040  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.351   2.398   3.400  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.138  -0.690   0.977  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.590  -0.402   2.659  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.322   1.309   3.690  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.487   2.232   4.491  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.448   2.075   3.000  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.323   1.206   0.482  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.143   0.544  -1.535  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.706  -1.002  -3.720  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.349  -1.354  -3.181  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.461  -0.622  -0.972  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   15   47
CONECT   16   17   48   49
CONECT   17   18
CONECT   18   19   19   31
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   31   31
CONECT   23   24   53
CONECT   24   25   25   30
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   31
END

HMDB0013946
     RDKit          3D
8-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6709   -1.1248   -2.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.9104   -2.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.5054   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -2.2950   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -2.9043    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -2.7172    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -1.9120    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.2955   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.5128   -1.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.0613   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.8164   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637    1.2009   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.0524    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.3174    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.2456    2.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.0836    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2008    1.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.7212    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    1.2860    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    1.7773    3.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.7026    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1405    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    0.9380    0.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3401   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.0883   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    0.1098   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.6863   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.8795   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.4595   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    0.1396   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.6488    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -2.2043   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -0.5115   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.8777   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -2.4670   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -3.5165    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -3.1792    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.7798    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.4358   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.9585   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.7801   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4042    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.4843   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    2.8580    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    2.4232    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.0461    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513    2.3984    3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.6903    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -0.4022    2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.3094    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.2315    4.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481    2.0752    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229    1.2065    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.5441   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -1.0021   -3.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.3538   -3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -0.6224   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  8  3  1  0
 31 18  1  0
 31 22  2  0
 30 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₅

Average Molecular Weight

422.4736

Monoisotopic Molecular Weight

422.184171952

IUPAC Name

5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

Traditional Name

5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2

InChI Identifier

InChI=1S/C24H26N2O5/c1-29-20-9-2-3-10-21(20)30-13-12-25-14-16(27)15-31-22-11-5-7-18-23(22)17-6-4-8-19(28)24(17)26-18/h2-11,16,25-28H,12-15H2,1H3

InChI Key

GPPVNZVFGNMPNR-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
Hydroxyindole
Indole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
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: 21059682)

Organ

Liver (HMDB: HMDB0013946)
Kidney (HMDB: HMDB0013946)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013946)

Source

Endogenous

Endogenous (HMDB: HMDB0013946)

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	0.014 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.85	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	117.62 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	197.935	31661259
DarkChem	[M-H]-	196.247	31661259
DeepCCS	[M+H]+	188.554	30932474
DeepCCS	[M-H]-	186.196	30932474
DeepCCS	[M-2H]-	220.28	30932474
DeepCCS	[M+Na]+	196.038	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.15 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9388 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1984.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	175.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	546.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	402.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	482.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	784.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	494.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1336.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	333.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxycarvedilol	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2	4796.0	Standard polar	33892256
8-Hydroxycarvedilol	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2	3771.0	Standard non polar	33892256
8-Hydroxycarvedilol	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2	4034.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxycarvedilol,1TMS,isomer #1	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)O[Si](C)(C)C	3949.3	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TMS,isomer #2	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2	3921.7	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TMS,isomer #3	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)[Si](C)(C)C	3973.8	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TMS,isomer #4	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C	3960.1	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #1	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2)O[Si](C)(C)C	3817.3	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #2	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3939.7	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #3	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C)O[Si](C)(C)C	3839.9	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2)[Si](C)(C)C	3852.8	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #5	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C	3852.4	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TMS,isomer #6	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C)[Si](C)(C)C	3868.0	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3853.5	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3669.7	Standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	4468.2	Standard polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C	3779.8	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C	3509.5	Standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C	4258.1	Standard polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3874.6	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3628.5	Standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4462.3	Standard polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	3817.6	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	3569.1	Standard non polar	33892256
8-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)[Si](C)(C)C	4437.1	Standard polar	33892256
8-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3838.9	Semi standard non polar	33892256
8-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3534.4	Standard non polar	33892256
8-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C)=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4162.1	Standard polar	33892256
8-Hydroxycarvedilol,1TBDMS,isomer #1	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)O[Si](C)(C)C(C)(C)C	4202.1	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TBDMS,isomer #2	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2	4142.5	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TBDMS,isomer #3	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)[Si](C)(C)C(C)(C)C	4219.7	Semi standard non polar	33892256
8-Hydroxycarvedilol,1TBDMS,isomer #4	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C	4110.0	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #1	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2)O[Si](C)(C)C(C)(C)C	4236.2	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #2	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4418.9	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #3	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4223.1	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2)[Si](C)(C)C(C)(C)C	4323.2	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #5	COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C	4219.0	Semi standard non polar	33892256
8-Hydroxycarvedilol,2TBDMS,isomer #6	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4274.5	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4500.2	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4172.9	Standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4563.2	Standard polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4316.9	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4020.1	Standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=CC=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4366.1	Standard polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4442.1	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4132.7	Standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4522.3	Standard polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4416.2	Semi standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4043.9	Standard non polar	33892256
8-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=CC=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4520.0	Standard polar	33892256
8-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4561.4	Semi standard non polar	33892256
8-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4162.8	Standard non polar	33892256
8-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=CC=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4317.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarvedilol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-3980000000-db38aab7af7190140019	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarvedilol GC-MS (2 TMS) - 70eV, Positive	splash10-0kmi-2390120000-8fb846aa983d2692cd61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarvedilol 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 - 8-Hydroxycarvedilol 10V, Positive-QTOF	splash10-00di-0450900000-bdef8f67caca741536c7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 20V, Positive-QTOF	splash10-0kh9-2790200000-e072284bed0b3d3c4fde	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 40V, Positive-QTOF	splash10-0pc0-6910000000-a977de859887adb889dc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 10V, Negative-QTOF	splash10-00di-0920700000-cfd2b483fbb0630d89cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 20V, Negative-QTOF	splash10-0002-0900000000-1cee942232f4a994849a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 40V, Negative-QTOF	splash10-0002-1900000000-3db4678cdc558a9a931e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 10V, Negative-QTOF	splash10-00di-0400900000-1f2ccfeeb5dd1ff7c0fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 20V, Negative-QTOF	splash10-00r2-2940400000-6113e741b77e77e7200c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 40V, Negative-QTOF	splash10-0002-0900000000-c4be53c61d8b7d170ad9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 10V, Positive-QTOF	splash10-00di-0270900000-95e8d02d6ac06b285188	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 20V, Positive-QTOF	splash10-0uk9-0590300000-2f7c87c4625f1ecc691b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarvedilol 40V, Positive-QTOF	splash10-0udi-2930000000-b9e31650dfeac34c4acb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Carvedilol Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

8155231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9979639

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

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. NADH dehydrogenase [ubiquinone] 1 subunit C2

General function:: Involved in NADH dehydrogenase (ubiquinone) activity
Specific function:: Accessory subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), that is believed not to be involved in catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone
Gene Name:: NDUFC2
Uniprot ID:: O95298
Molecular weight:: 14187.3

References

Enzyme Details

2. Xanthine dehydrogenase/oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:: XDH
Uniprot ID:: P47989
Molecular weight:: 146422.99

References

Enzyme Details

3. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Enzyme Details

4. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Enzyme Details

5. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Enzyme Details

6. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Enzyme Details

7. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Enzyme Details

8. Cytochrome P450 1A1

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP1A1
Uniprot ID:: P04798
Molecular weight:: 58164.815

References

Enzyme Details

9. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Enzyme Details

10. Beta-1 adrenergic receptor

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

References

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for 8-Hydroxycarvedilol (HMDB0013946)

MOL for HMDB0013946 (8-Hydroxycarvedilol)

3D MOL for HMDB0013946 (8-Hydroxycarvedilol)

3D SDF for HMDB0013946 (8-Hydroxycarvedilol)

3D-SDF for HMDB0013946 (8-Hydroxycarvedilol)

PDB for HMDB0013946 (8-Hydroxycarvedilol)

3D PDB for HMDB0013946 (8-Hydroxycarvedilol)

SMILES for HMDB0013946 (8-Hydroxycarvedilol)

INCHI for HMDB0013946 (8-Hydroxycarvedilol)

Structure for HMDB0013946 (8-Hydroxycarvedilol)

3D Structure for HMDB0013946 (8-Hydroxycarvedilol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References

Transporters

References