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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:55:53 UTC

Update Date

2021-09-26 23:00:17 UTC

HMDB ID

HMDB0249420

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bucindolol

Description

Bucindolol belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on Bucindolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bucindolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bucindolol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004221605322D          

 27 29  0  0  0  0            999 V2000
    0.2483   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -4.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  3  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0249420
     RDKit          3D
Bucindolol
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.2699   -2.4887   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.8990   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -3.0612    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.8368   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.0704    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.0201    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.8632    2.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.3209    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    2.2029    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    2.5125    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    1.9405   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.0749   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.7539    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.4859   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -0.4565   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.3207   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.5632   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.0372    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.0296    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.6946    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.7828   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.4834   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    2.1287   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    1.0326    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.3273    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.8237    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -1.7610    2.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -3.1601   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -3.0943   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.6601   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.3889    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -3.9539   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.8241    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.2437   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.1260   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.4805    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.1563    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    2.6506    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    3.2017    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    2.1732   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    0.6232   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.4417    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.5266   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.5961   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.4395   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.0903   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.9799    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.8385    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.1448   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    3.3433   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    2.6535   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.7013    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 13  5  1  0
 25 20  1  0
 13  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv1572004221605322D          

 27 29  0  0  0  0            999 V2000
    0.2483   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -4.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -1.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -2.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  3  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3

> <INCHI_KEY>
FBMYKMYQHCBIGU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O2

> <MOLECULAR_WEIGHT>
363.461

> <EXACT_MASS>
363.194677057

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.981784332255366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propoxy)benzonitrile

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.4859803900000004

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.10327668344919

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08698853211094

> <JCHEM_PKA_STRONGEST_BASIC>
9.692072154283014

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
106.44080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bucindolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249420
     RDKit          3D
Bucindolol
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.2699   -2.4887   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.8990   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -3.0612    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.8368   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.0704    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.0201    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.8632    2.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.3209    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    2.2029    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    2.5125    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    1.9405   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.0749   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.7539    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.4859   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -0.4565   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.3207   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.5632   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.0372    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.0296    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.6946    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.7828   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.4834   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    2.1287   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    1.0326    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.3273    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.8237    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -1.7610    2.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -3.1601   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -3.0943   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.6601   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.3889    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -3.9539   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.8241    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.2437   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.1260   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.4805    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.1563    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    2.6506    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    3.2017    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    2.1732   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    0.6232   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.4417    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.5266   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.5961   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.4395   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.0903   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.9799    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.8385    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.1448   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    3.3433   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    2.6535   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.7013    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 13  5  1  0
 25 20  1  0
 13  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       0.464  -1.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.177   1.318   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.755  -8.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.249  -8.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.786  -7.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.773  -6.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.340  -4.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.310  -5.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.345  -2.293   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.803  -5.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -9.371  -3.574   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -1.363  -0.508   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.376  -1.148   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.327  -4.078   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    6    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   16                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    6   21                                                       
CONECT   11   17   22                                                       
CONECT   12   16   23                                                       
CONECT   13   17   24                                                       
CONECT   14   18   25                                                       
CONECT   15   18   27                                                       
CONECT   16    7   12   21                                                  
CONECT   17   11   13   19                                                  
CONECT   18   14   15   26                                                  
CONECT   19    8   17   20                                                  
CONECT   20    9   19   24                                                  
CONECT   21   10   16   27                                                  
CONECT   22    1    2   11   25                                             
CONECT   23   12                                                            
CONECT   24   13   20                                                       
CONECT   25   14   22                                                       
CONECT   26   18                                                            
CONECT   27   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0249420
HETATM    1  C1  UNL     1      -1.270  -2.489  -2.122  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.493  -1.899  -0.681  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.933  -3.061   0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.485  -0.837  -0.887  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.986  -0.070   0.241  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.574   0.020   1.524  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.398   0.863   2.185  1.00  0.00           N  
HETATM    8  C7  UNL     1      -4.339   1.321   1.349  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.418   2.203   1.538  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.259   2.513   0.493  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.016   1.941  -0.730  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.960   1.075  -0.917  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.102   0.754   0.132  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.168  -1.486  -0.310  1.00  0.00           N  
HETATM   15  C13 UNL     1       0.421  -0.457  -1.089  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.923  -0.321  -0.823  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.530  -1.563  -1.184  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.253  -0.037   0.623  1.00  0.00           C  
HETATM   19  O2  UNL     1       3.599  -0.030   0.883  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.666   0.695   0.529  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.616   1.783  -0.296  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.793   2.483  -0.613  1.00  0.00           C  
HETATM   23  C19 UNL     1       7.010   2.129  -0.130  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.070   1.033   0.705  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.938   0.327   1.033  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.974  -0.824   1.896  1.00  0.00           C  
HETATM   27  N3  UNL     1       6.026  -1.761   2.589  1.00  0.00           N  
HETATM   28  H1  UNL     1      -0.422  -3.160  -2.141  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.199  -3.094  -2.280  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.302  -1.660  -2.823  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.051  -3.389   0.769  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.185  -3.954  -0.465  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.710  -2.824   0.901  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.369  -1.244  -1.495  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.023  -0.126  -1.665  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.723  -0.480   2.007  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.359   1.156   3.207  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.613   2.651   2.494  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.113   3.202   0.624  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.663   2.173  -1.556  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.767   0.623  -1.870  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.016  -1.442   0.704  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.028   0.527  -0.829  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.318  -0.596  -2.177  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.313   0.439  -1.484  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.504  -2.090  -0.342  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.855   0.980   0.872  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.790  -0.839   1.241  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.694   2.145  -0.719  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.692   3.343  -1.270  1.00  0.00           H  
HETATM   51  H24 UNL     1       7.927   2.653  -0.365  1.00  0.00           H  
HETATM   52  H25 UNL     1       8.029   0.701   1.124  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   14
CONECT    3   31   32   33
CONECT    4    5   34   35
CONECT    5    6    6   13
CONECT    6    7   36
CONECT    7    8   37
CONECT    8    9    9   13
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   14   15   42
CONECT   15   16   43   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   47   48
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   26
CONECT   26   27   27   27
END

HMDB0249420
     RDKit          3D
Bucindolol
 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.2699   -2.4887   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.8990   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -3.0612    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.8368   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.0704    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.0201    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.8632    2.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.3209    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    2.2029    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590    2.5125    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    1.9405   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    1.0749   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    0.7539    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -1.4859   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -0.4565   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -0.3207   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.5632   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.0372    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.0296    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.6946    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    1.7828   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.4834   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    2.1287   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    1.0326    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.3273    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.8237    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -1.7610    2.5886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -3.1601   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -3.0943   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -1.6601   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -3.3889    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -3.9539   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -2.8241    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -1.2437   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -0.1260   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.4805    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.1563    3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    2.6506    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    3.2017    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6627    2.1732   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    0.6232   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -1.4417    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    0.5266   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.5961   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.4395   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.0903   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    0.9799    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -0.8385    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.1448   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    3.3433   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    2.6535   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.7013    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 13  5  1  0
 25 20  1  0
 13  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bucindolol	MeSH
Bucindolol hydrochloride	MeSH

Chemical Formula

C₂₂H₂₅N₃O₂

Average Molecular Weight

363.461

Monoisotopic Molecular Weight

363.194677057

IUPAC Name

2-(2-hydroxy-3-{[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino}propoxy)benzonitrile

Traditional Name

bucindolol

CAS Registry Number

Not Available

SMILES

CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N

InChI Identifier

InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3

InChI Key

FBMYKMYQHCBIGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Phenoxy compound
Benzonitrile
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Carbonitrile
Nitrile
Azacycle
Secondary amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organopnictogen 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: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249420)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.4	ALOGPS
logP	3.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.44 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	215.597	30932474
DeepCCS	[M+Na]+	190.824	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1131 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2025.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.7 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	393.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	917.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.0 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	1234.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	251.2 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	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bucindolol	CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N	4271.4	Standard polar	33892256
Bucindolol	CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N	2996.2	Standard non polar	33892256
Bucindolol	CC(C)(CC1=CNC2=CC=CC=C12)NCC(O)COC1=CC=CC=C1C#N	3243.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bucindolol,2TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C	3207.9	Semi standard non polar	33892256
Bucindolol,2TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C	3046.2	Standard non polar	33892256
Bucindolol,2TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C	3814.5	Standard polar	33892256
Bucindolol,2TMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3400.5	Semi standard non polar	33892256
Bucindolol,2TMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3201.1	Standard non polar	33892256
Bucindolol,2TMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3971.5	Standard polar	33892256
Bucindolol,2TMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C	3353.7	Semi standard non polar	33892256
Bucindolol,2TMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C	3208.9	Standard non polar	33892256
Bucindolol,2TMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C	3988.2	Standard polar	33892256
Bucindolol,3TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3396.7	Semi standard non polar	33892256
Bucindolol,3TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3187.5	Standard non polar	33892256
Bucindolol,3TMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C)[Si](C)(C)C	3747.8	Standard polar	33892256
Bucindolol,2TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C	3595.6	Semi standard non polar	33892256
Bucindolol,2TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C	3444.9	Standard non polar	33892256
Bucindolol,2TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)NCC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C	3914.9	Standard polar	33892256
Bucindolol,2TBDMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.5	Semi standard non polar	33892256
Bucindolol,2TBDMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3597.1	Standard non polar	33892256
Bucindolol,2TBDMS,isomer #2	CC(C)(CC1=C[NH]C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4022.7	Standard polar	33892256
Bucindolol,2TBDMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C(C)(C)C	3804.8	Semi standard non polar	33892256
Bucindolol,2TBDMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C(C)(C)C	3567.1	Standard non polar	33892256
Bucindolol,2TBDMS,isomer #3	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(O)COC1=CC=CC=C1C#N)[Si](C)(C)C(C)(C)C	4035.6	Standard polar	33892256
Bucindolol,3TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4008.7	Semi standard non polar	33892256
Bucindolol,3TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3710.7	Standard non polar	33892256
Bucindolol,3TBDMS,isomer #1	CC(C)(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N(CC(COC1=CC=CC=C1C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00yi-5941000000-d7b1ff608739351d4e49	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bucindolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 10V, Positive-QTOF	splash10-03di-0429000000-857a907146f6a802be99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 20V, Positive-QTOF	splash10-0fka-1953000000-958bd0342703f8147d04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 40V, Positive-QTOF	splash10-00di-4900000000-06eef8c05dd4a6657046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 10V, Negative-QTOF	splash10-03xr-0709000000-861ab56de96aa81c48ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 20V, Negative-QTOF	splash10-014i-0900000000-4c8ee060bca0b00ac73a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 40V, Negative-QTOF	splash10-014i-7900000000-ce587a7a6765d508ffe0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 10V, Positive-QTOF	splash10-03di-0129000000-725bf6184d238a8a416e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 20V, Positive-QTOF	splash10-00ai-0940000000-a445c3904050d1c5ac61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 40V, Positive-QTOF	splash10-0089-1900000000-c8c4539751c1c4ac5435	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 10V, Negative-QTOF	splash10-03di-0009000000-cb9d8b02bbdfdb265e5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 20V, Negative-QTOF	splash10-03xr-0934000000-531a5474ededb5202968	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bucindolol 40V, Negative-QTOF	splash10-0159-1900000000-700f4e9f85544b841ed1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12752

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

46266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bucindolol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Bucindolol (HMDB0249420)

MOL for HMDB0249420 (Bucindolol)

3D MOL for HMDB0249420 (Bucindolol)

3D SDF for HMDB0249420 (Bucindolol)

3D-SDF for HMDB0249420 (Bucindolol)

PDB for HMDB0249420 (Bucindolol)

3D PDB for HMDB0249420 (Bucindolol)

SMILES for HMDB0249420 (Bucindolol)

INCHI for HMDB0249420 (Bucindolol)

Structure for HMDB0249420 (Bucindolol)

3D Structure for HMDB0249420 (Bucindolol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra