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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:34 UTC

Update Date

2021-09-14 14:59:06 UTC

HMDB ID

HMDB0013948

Secondary Accession Numbers

HMDB13948

Metabolite Identification

Common Name

5'-Hydroxycarvedilol

Description

5'-Hydroxycarvedilol is only found in individuals that have used or taken Carvedilol. 5'-Hydroxycarvedilol is a metabolite of Carvedilol. 5'-hydroxycarvedilol belongs to the family of Carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Structure

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


  Mrv0541 06191310342D          

 31 34  0  0  0  0            999 V2000
   14.0771   -3.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647   -8.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8470   -8.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6389   -6.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6960   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3410   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6220   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9029   -5.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1830   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8584   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198   -7.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2007   -9.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919   -9.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -9.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279  -10.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4816  -10.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -10.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0381   -8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0265  -11.1479    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
 28 31  1  0  0  0  0
M  END

HMDB0013948
     RDKit          3D
5'-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.7822   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -0.6495   -2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.7590   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -1.0104   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -1.1283    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -0.9885    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -1.1070    3.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -0.7350    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.6172    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3713   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.1969   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.3369    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.0150    1.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.8349    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.4588    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.4764    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.2757   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    0.0469   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.2767    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.4428    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -1.7343    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -0.7882    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.3967    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597    1.4717    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    2.3921   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    3.6546   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    4.3760   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    3.8529   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    2.6188   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    1.8993   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    0.6474    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -1.7443   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.6248   -4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    0.0272   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -1.1195   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.3276    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -2.0236    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.6159    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.0970   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.7331    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6185    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -2.2178   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.4163    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.7079   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    0.0404   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.5220    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.3018    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.2230   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.4959   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -2.2070    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -2.6733    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9988    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    1.5390    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037    4.0351   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737    5.3659   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    4.4190   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    2.1743   -1.2690 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
  6  8  1  0
  8  9  2  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  9  3  1  0
 31 19  1  0
 31 23  2  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  END


  Mrv0541 06191310342D          

 31 34  0  0  0  0            999 V2000
   14.0771   -3.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647   -8.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8470   -8.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6389   -6.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6960   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3410   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6220   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9029   -5.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3859   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1830   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8584   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838   -6.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441   -2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198   -7.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2007   -9.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919   -9.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456   -9.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279  -10.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4816  -10.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6727  -10.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0381   -8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0265  -11.1479    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
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013948

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
PVUVZUBTCLBJMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06922700564991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.8886312193633774

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030461345973233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955071016042934

> <JCHEM_PKA_STRONGEST_BASIC>
8.701452918001957

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013948
     RDKit          3D
5'-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.7822   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -0.6495   -2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.7590   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -1.0104   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -1.1283    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -0.9885    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -1.1070    3.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -0.7350    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.6172    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3713   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.1969   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.3369    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.0150    1.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.8349    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.4588    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.4764    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.2757   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    0.0469   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.2767    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.4428    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -1.7343    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -0.7882    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.3967    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597    1.4717    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    2.3921   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    3.6546   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    4.3760   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    3.8529   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    2.6188   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    1.8993   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    0.6474    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -1.7443   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.6248   -4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    0.0272   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -1.1195   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.3276    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -2.0236    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.6159    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.0970   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.7331    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6185    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -2.2178   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.4163    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.7079   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    0.0404   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.5220    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.3018    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.2230   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.4959   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -2.2070    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -2.6733    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9988    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    1.5390    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037    4.0351   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737    5.3659   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    4.4190   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    2.1743   -1.2690 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
  6  8  1  0
  8  9  2  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  9  3  1  0
 31 19  1  0
 31 23  2  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 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      26.277  -6.577   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.292  -9.495   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.867 -15.579   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      25.848 -16.185   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      24.945  -1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      27.326 -11.808   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      25.715  -3.910   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.175  -3.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.191  -2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.699  -2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.770  -5.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.802  -9.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.294  -7.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.819 -10.349   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.755  -2.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.120  -5.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.342  -4.797   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.136  -2.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.837  -3.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.343 -12.964   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.549  -4.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.053  -3.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.850 -14.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.375 -17.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.865 -17.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.392 -18.194   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.372 -18.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.899 -19.653   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.389 -19.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.338 -16.487   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.916 -20.809   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                                                       
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   31                                                  
CONECT   29   27   28                                                       
CONECT   30    4                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0013948
HETATM    1  C1  UNL     1       7.636  -0.782  -3.133  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.578  -0.650  -2.203  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.733  -0.759  -0.851  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.954  -1.010  -0.290  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.144  -1.128   1.079  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.068  -0.988   1.924  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.246  -1.107   3.314  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.834  -0.735   1.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.635  -0.617   0.025  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.439  -0.371  -0.556  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.161  -0.197  -0.094  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.512  -1.337   0.608  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.183  -1.015   1.038  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.214  -0.835   0.019  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.156  -0.459   0.590  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.548  -1.476   1.423  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.082  -0.276  -0.601  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.343   0.047  -0.334  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.493  -0.277   0.225  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.783  -1.443   0.900  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.009  -1.734   1.469  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.005  -0.788   1.349  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.789   0.397   0.690  1.00  0.00           C  
HETATM   24  N2  UNL     1      -7.560   1.472   0.429  1.00  0.00           N  
HETATM   25  C18 UNL     1      -6.885   2.392  -0.257  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.200   3.655  -0.768  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.251   4.376  -1.453  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.986   3.853  -1.635  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.652   2.619  -1.145  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.616   1.899  -0.456  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.563   0.647   0.141  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.120  -1.744  -2.933  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.322  -0.625  -4.164  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.386   0.027  -2.904  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.808  -1.119  -0.957  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.121  -1.328   1.514  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.156  -2.024   3.777  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.024  -0.616   2.094  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.531   0.097  -1.002  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.108   0.733   0.561  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.079  -1.619   1.501  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.548  -2.218  -0.067  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.127  -0.416   1.859  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.166  -1.708  -0.627  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.522   0.040  -0.614  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.070   0.522   1.120  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.625  -2.302   0.860  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.928  -1.223  -1.202  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.529   0.496  -1.245  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.038  -2.207   1.001  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.148  -2.673   1.982  1.00  0.00           H  
HETATM   52  H21 UNL     1      -7.977  -0.999   1.789  1.00  0.00           H  
HETATM   53  H22 UNL     1      -8.539   1.539   0.738  1.00  0.00           H  
HETATM   54  H23 UNL     1      -8.204   4.035  -0.605  1.00  0.00           H  
HETATM   55  H24 UNL     1      -6.474   5.366  -1.861  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.234   4.419  -2.176  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.668   2.174  -1.269  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7    8
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10
CONECT   10   11
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   19
CONECT   19   20   20   31
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   52
CONECT   23   24   31   31
CONECT   24   25   53
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   31
END

HMDB0013948
     RDKit          3D
5'-Hydroxycarvedilol
 57 60  0  0  0  0  0  0  0  0999 V2000
    7.6365   -0.7822   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -0.6495   -2.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.7590   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9541   -1.0104   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   -1.1283    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -0.9885    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -1.1070    3.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -0.7350    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.6172    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.3713   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -0.1969   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.3369    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.0150    1.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.8349    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.4588    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -1.4764    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.2757   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    0.0469   -0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.2767    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.4428    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -1.7343    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -0.7882    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7886    0.3967    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5597    1.4717    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    2.3921   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001    3.6546   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    4.3760   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    3.8529   -1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    2.6188   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    1.8993   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    0.6474    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -1.7443   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.6248   -4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    0.0272   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -1.1195   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.3276    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -2.0236    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -0.6159    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    0.0970   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.7331    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6185    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -2.2178   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.4163    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.7079   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    0.0404   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.5220    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.3018    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -1.2230   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.4959   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -2.2070    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -2.6733    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9988    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5390    1.5390    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037    4.0351   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737    5.3659   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    4.4190   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    2.1743   -1.2690 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
  6  8  1  0
  8  9  2  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
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
  9  3  1  0
 31 19  1  0
 31 23  2  0
 30 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 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

3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol

Traditional Name

3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0013948)
Kidney (HMDB: HMDB0013948)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013948)

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	0.011 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	8.7	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	46.07 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]+	198.227	31661259
DarkChem	[M-H]-	197.764	31661259
DeepCCS	[M+H]+	189.102	30932474
DeepCCS	[M-H]-	186.7	30932474
DeepCCS	[M-2H]-	221.036	30932474
DeepCCS	[M+Na]+	196.909	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.6	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	201.3	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	201.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxycarvedilol	COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	4868.6	Standard polar	33892256
5'-Hydroxycarvedilol	COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	3711.2	Standard non polar	33892256
5'-Hydroxycarvedilol	COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2	4142.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxycarvedilol,1TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2	4016.9	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TMS,isomer #2	COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C	4040.9	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TMS,isomer #3	COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C	4078.7	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TMS,isomer #4	COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C	4038.4	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C	3934.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #2	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C	3978.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #3	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C	3935.2	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #4	COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	4046.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #5	COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	3931.0	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TMS,isomer #6	COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3972.0	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3976.7	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3758.8	Standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C)[Si](C)(C)C	4565.7	Standard polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	3864.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	3577.1	Standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #2	COC1=CC=C(O[Si](C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C	4321.8	Standard polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3904.5	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	3640.2	Standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #3	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)[Si](C)(C)C	4496.5	Standard polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3974.7	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3698.0	Standard non polar	33892256
5'-Hydroxycarvedilol,3TMS,isomer #4	COC1=CC=C(O)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4549.6	Standard polar	33892256
5'-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3943.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3592.6	Standard non polar	33892256
5'-Hydroxycarvedilol,4TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1OCCN(CC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	4217.9	Standard polar	33892256
5'-Hydroxycarvedilol,1TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2	4240.8	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TBDMS,isomer #2	COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C	4308.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TBDMS,isomer #3	COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C(C)(C)C	4320.4	Semi standard non polar	33892256
5'-Hydroxycarvedilol,1TBDMS,isomer #4	COC1=CC=C(O)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	4214.5	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)O[Si](C)(C)C(C)(C)C	4360.8	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #2	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1[NH]2)[Si](C)(C)C(C)(C)C	4444.6	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #3	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	4296.3	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #4	COC1=CC=C(O)C=C1OCCN(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	4524.1	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #5	COC1=CC=C(O)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4325.7	Semi standard non polar	33892256
5'-Hydroxycarvedilol,2TBDMS,isomer #6	COC1=CC=C(O)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4370.0	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4619.4	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4236.9	Standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4637.0	Standard polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4411.9	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4079.8	Standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #2	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCNCC(COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4410.4	Standard polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4485.7	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4110.2	Standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #3	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(CC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4561.8	Standard polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=C(O)C=C1OCCN(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	4557.0	Semi standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=C(O)C=C1OCCN(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	4192.0	Standard non polar	33892256
5'-Hydroxycarvedilol,3TBDMS,isomer #4	COC1=CC=C(O)C=C1OCCN(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	4594.9	Standard polar	33892256
5'-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4653.8	Semi standard non polar	33892256
5'-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4206.4	Standard non polar	33892256
5'-Hydroxycarvedilol,4TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OCCN(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	4361.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycarvedilol GC-MS (Non-derivatized) - 70eV, Positive	splash10-003v-2930000000-3e540f1f5d58ef87b5bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxycarvedilol GC-MS (2 TMS) - 70eV, Positive	splash10-0fka-9350110000-37ac861fcbca421032fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-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 - 5'-Hydroxycarvedilol 10V, Positive-QTOF	splash10-00di-0530900000-f873b0b4296ea79ba2f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 20V, Positive-QTOF	splash10-00lv-1960100000-404da09ef41da1e40f78	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 40V, Positive-QTOF	splash10-0159-4900000000-4ffdc9175ef5f128e068	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 10V, Negative-QTOF	splash10-00e9-0920700000-4f0d1463f3643494cd71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 20V, Negative-QTOF	splash10-001i-0900000000-5ff33ea9352c5a247e8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 40V, Negative-QTOF	splash10-001i-1900000000-9826eb8ec5d1614ae963	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 10V, Positive-QTOF	splash10-00e9-0150900000-c4bf1c721defea039bf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 20V, Positive-QTOF	splash10-0ff0-0981300000-c9fe1e5095047f7175a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 40V, Positive-QTOF	splash10-0fsc-1900000000-cc1844ecf7d4052e1700	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 10V, Negative-QTOF	splash10-00e9-0410900000-897acfa0c6d6bd8da029	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 20V, Negative-QTOF	splash10-008i-1933300000-5de730b7ff59aee64031	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxycarvedilol 40V, Negative-QTOF	splash10-001i-0900000000-16aa1181e27a2bb23c08	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	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

3392478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4181439

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5'-Hydroxycarvedilol (HMDB0013948)

MOL for HMDB0013948 (5'-Hydroxycarvedilol)

3D MOL for HMDB0013948 (5'-Hydroxycarvedilol)

3D SDF for HMDB0013948 (5'-Hydroxycarvedilol)

3D-SDF for HMDB0013948 (5'-Hydroxycarvedilol)

PDB for HMDB0013948 (5'-Hydroxycarvedilol)

3D PDB for HMDB0013948 (5'-Hydroxycarvedilol)

SMILES for HMDB0013948 (5'-Hydroxycarvedilol)

INCHI for HMDB0013948 (5'-Hydroxycarvedilol)

Structure for HMDB0013948 (5'-Hydroxycarvedilol)

3D Structure for HMDB0013948 (5'-Hydroxycarvedilol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra