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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:53:29 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0042020

Secondary Accession Numbers

HMDB42020

Metabolite Identification

Common Name

Talinolol

Description

Talinolol, also known as talinolol acetate or cordanum, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on Talinolol.

Structure

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


  Mrv0541 09131211532D          

 26 27  0  0  0  0            999 V2000
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  4  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0042020
     RDKit          3D
Talinolol
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9323   -0.0576    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.5499   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836   -1.9362   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    0.4118   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.4344    0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8297   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.8222   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.1892   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.4552    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.6928    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.8847    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.0582    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.2603    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.3028    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.5154   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    1.7060    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    2.5898    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    1.0794    0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    0.1363   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.3014   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537    0.1921   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0124   -1.1471    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.5306    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061   -1.2567   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.1378   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.9285   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -0.8840    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    0.6983    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    0.4162    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -2.5564   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689   -2.4533    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -1.8543   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    0.6087   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.3628   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -0.0315   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.6059    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.0179   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -1.7475   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.6776    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.8015   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.4958    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.3351   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.0216    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.3935    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.5328   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    3.5856    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    0.2302   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -0.5565   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    1.2382   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.9993    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.2887   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6012   -1.1092    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968   -1.9287   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -2.6513    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -1.1229    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -2.0307   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -1.2935    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.1685   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8367   -1.3973 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END


  Mrv0541 09131211532D          

 26 27  0  0  0  0            999 V2000
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  4  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042020

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)

> <INCHI_KEY>
MXFWWQICDIZSOA-UHFFFAOYSA-N

> <FORMULA>
C20H33N3O3

> <MOLECULAR_WEIGHT>
363.4943

> <EXACT_MASS>
363.252191937

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.245582435365016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylcarbamimidic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.3004207880021847

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087602092427936

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.618236506717512

> <JCHEM_PKA_STRONGEST_BASIC>
9.792079612241801

> <JCHEM_POLAR_SURFACE_AREA>
86.11000000000001

> <JCHEM_REFRACTIVITY>
104.98599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-talinolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0042020
     RDKit          3D
Talinolol
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9323   -0.0576    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.5499   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836   -1.9362   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    0.4118   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.4344    0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8297   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.8222   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.1892   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.4552    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.6928    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.8847    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.0582    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.2603    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.3028    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.5154   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    1.7060    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    2.5898    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    1.0794    0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    0.1363   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.3014   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537    0.1921   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0124   -1.1471    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.5306    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061   -1.2567   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.1378   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.9285   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -0.8840    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    0.6983    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    0.4162    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -2.5564   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689   -2.4533    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -1.8543   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    0.6087   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.3628   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -0.0315   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.6059    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.0179   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -1.7475   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.6776    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.8015   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.4958    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.3351   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.0216    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.3935    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.5328   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    3.5856    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    0.2302   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -0.5565   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    1.2382   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.9993    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.2887   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6012   -1.1092    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968   -1.9287   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -2.6513    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -1.1229    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -2.0307   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -1.2935    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.1685   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8367   -1.3973 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  11.550   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   11   16                                                       
CONECT   10   12   16                                                       
CONECT   11    9   18                                                       
CONECT   12   10   18                                                       
CONECT   13   17   21                                                       
CONECT   14   17   26                                                       
CONECT   15    7    8   22                                                  
CONECT   16    9   10   23                                                  
CONECT   17   13   14   24                                                  
CONECT   18   11   12   26                                                  
CONECT   19   22   23   25                                                  
CONECT   20    1    2    3   21                                             
CONECT   21   13   20                                                       
CONECT   22   15   19                                                       
CONECT   23   16   19                                                       
CONECT   24   17                                                            
CONECT   25   19                                                            
CONECT   26   14   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0042020
HETATM    1  C1  UNL     1       7.932  -0.058   1.167  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.142  -0.550  -0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.584  -1.936  -0.323  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.409   0.412  -1.175  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.730  -0.434   0.328  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.854  -0.830  -0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.410  -0.822  -0.190  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.551  -1.189  -1.184  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.166   0.455   0.524  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.984   0.693   1.124  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.713   0.885   0.702  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.310   1.058   1.675  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.608   1.260   1.318  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.969   1.303   0.008  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.323   1.515  -0.414  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.401   1.706   0.458  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.315   2.590   1.528  1.00  0.00           O  
HETATM   18  N3  UNL     1      -5.517   1.079   0.314  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.770   0.136  -0.734  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.188   0.301  -1.234  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.154   0.192  -0.073  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.012  -1.147   0.580  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.612  -1.531   0.930  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.606  -1.257  -0.158  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.992   1.138  -0.938  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.354   0.929  -0.618  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.464  -0.884   1.673  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.686   0.698   0.880  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.283   0.416   1.929  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.938  -2.556  -0.938  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.769  -2.453   0.653  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.558  -1.854  -0.888  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.496   0.609  -1.226  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.846   1.363  -0.964  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.081  -0.031  -2.143  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.644   0.606   0.537  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.884  -0.018  -1.495  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.096  -1.747  -1.228  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.412  -1.678   0.563  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.865  -1.802  -0.843  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.956   0.496   1.368  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.508   1.335  -0.114  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.004   1.022   2.729  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.394   1.394   2.076  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.545   1.533  -1.445  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.308   3.586   1.330  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.101   0.230  -1.606  1.00  0.00           H  
HETATM   48  H22 UNL     1      -7.422  -0.556  -1.915  1.00  0.00           H  
HETATM   49  H23 UNL     1      -7.296   1.238  -1.795  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.907   0.999   0.661  1.00  0.00           H  
HETATM   51  H25 UNL     1      -9.176   0.289  -0.464  1.00  0.00           H  
HETATM   52  H26 UNL     1      -8.601  -1.109   1.534  1.00  0.00           H  
HETATM   53  H27 UNL     1      -8.497  -1.929  -0.052  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.612  -2.651   1.076  1.00  0.00           H  
HETATM   55  H29 UNL     1      -6.273  -1.123   1.913  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.648  -2.031  -0.937  1.00  0.00           H  
HETATM   57  H31 UNL     1      -4.595  -1.294   0.300  1.00  0.00           H  
HETATM   58  H32 UNL     1      -1.251   1.169  -1.991  1.00  0.00           H  
HETATM   59  H33 UNL     1       1.088   0.837  -1.397  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33   34   35
CONECT    5    6   36
CONECT    6    7   37   38
CONECT    7    8    9   39
CONECT    8   40
CONECT    9   10   41   42
CONECT   10   11
CONECT   11   12   12   26
CONECT   12   13   43
CONECT   13   14   14   44
CONECT   14   15   25
CONECT   15   16   45
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19
CONECT   19   20   24   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   56   57
CONECT   25   26   26   58
CONECT   26   59
END

HMDB0042020
     RDKit          3D
Talinolol
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.9323   -0.0576    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.5499   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836   -1.9362   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    0.4118   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.4344    0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8297   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -0.8222   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.1892   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.4552    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    0.6928    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.8847    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    1.0582    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.2603    1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.3028    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.5154   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    1.7060    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    2.5898    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    1.0794    0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    0.1363   -0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.3014   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1537    0.1921   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0124   -1.1471    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -1.5306    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061   -1.2567   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.1378   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.9285   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640   -0.8840    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    0.6983    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    0.4162    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375   -2.5564   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689   -2.4533    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580   -1.8543   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    0.6087   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.3628   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -0.0315   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.6059    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.0179   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -1.7475   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -1.6776    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.8015   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    0.4958    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.3351   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.0216    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936    1.3935    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452    1.5328   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    3.5856    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    0.2302   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -0.5565   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2960    1.2382   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9073    0.9993    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758    0.2887   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6012   -1.1092    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968   -1.9287   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6121   -2.6513    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731   -1.1229    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6481   -2.0307   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -1.2935    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.1685   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8367   -1.3973 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 11  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Talinolol monohydrochloride	HMDB
Talinolol oxalate (2:1)	HMDB
Talinolol, (+-)-isomer	HMDB
Talinolol acetate	HMDB
Talinolol nitrate	HMDB
Cordanum	HMDB
Talinolol mononitrate	HMDB
Talinolol oxalate	HMDB
Talinolol sulfate (2:1)	HMDB
Talinolol tartrate (2:1), L-(+)-isomer	HMDB
Talinolol tartrate, L-(+)-isomer	HMDB
1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropane	HMDB
Talinolol benzoate	HMDB
Talinolol hydrochloride	HMDB
Talinolol monoacetate	HMDB
Talinolol monosalicylate	HMDB
Talinolol salicylate	HMDB
Talinolol sulfate	HMDB

Chemical Formula

C₂₀H₃₃N₃O₃

Average Molecular Weight

363.4943

Monoisotopic Molecular Weight

363.252191937

IUPAC Name

N-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-N'-cyclohexylcarbamimidic acid

Traditional Name

(+-)-talinolol

CAS Registry Number

57460-41-0

SMILES

CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1

InChI Identifier

InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)

InChI Key

MXFWWQICDIZSOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Phenoxy compound
Phenol ether
Alkyl aryl ether
1,2-aminoalcohol
Urea
Secondary alcohol
Carbonic acid derivative
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0042020)

Source

Exogenous

Exogenous (HMDB: HMDB0042020)

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	0.059 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.99 m³·mol⁻¹	ChemAxon
Polarizability	42.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.754	31661259
DarkChem	[M-H]-	186.751	31661259
DeepCCS	[M+H]+	189.917	30932474
DeepCCS	[M-H]-	187.559	30932474
DeepCCS	[M-2H]-	220.907	30932474
DeepCCS	[M+Na]+	196.134	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.11 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2789 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	82.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1908.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.0 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	425.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	180.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	842.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.6 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	1151.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.9 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	18.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talinolol	CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1	3656.6	Standard polar	33892256
Talinolol	CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1	2893.9	Standard non polar	33892256
Talinolol	CC(C)(C)NCC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1	3122.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Talinolol,1TMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)O[Si](C)(C)C	3129.0	Semi standard non polar	33892256
Talinolol,1TMS,isomer #2	CC(C)(C)NCC(O)COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C)C=C1	3091.0	Semi standard non polar	33892256
Talinolol,1TMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)[Si](C)(C)C	3264.6	Semi standard non polar	33892256
Talinolol,1TMS,isomer #4	CC(C)(C)NCC(O)COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C)C=C1	3080.5	Semi standard non polar	33892256
Talinolol,2TMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C)C=C1)O[Si](C)(C)C	3003.2	Semi standard non polar	33892256
Talinolol,2TMS,isomer #2	CC(C)(C)N(CC(COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)O[Si](C)(C)C)[Si](C)(C)C	3277.3	Semi standard non polar	33892256
Talinolol,2TMS,isomer #3	CC(C)(C)NCC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2987.3	Semi standard non polar	33892256
Talinolol,2TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C)C=C1)[Si](C)(C)C	3187.0	Semi standard non polar	33892256
Talinolol,2TMS,isomer #5	CC(C)(C)NCC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1	2954.3	Semi standard non polar	33892256
Talinolol,2TMS,isomer #6	CC(C)(C)N(CC(O)COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3173.9	Semi standard non polar	33892256
Talinolol,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	3188.6	Semi standard non polar	33892256
Talinolol,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2783.1	Standard non polar	33892256
Talinolol,3TMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
Talinolol,3TMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2736.5	Standard non polar	33892256
Talinolol,3TMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	3181.7	Semi standard non polar	33892256
Talinolol,3TMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2927.3	Standard non polar	33892256
Talinolol,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3080.2	Semi standard non polar	33892256
Talinolol,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	2888.5	Standard non polar	33892256
Talinolol,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	3129.8	Semi standard non polar	33892256
Talinolol,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C)[Si](C)(C)C)C=C1)O[Si](C)(C)C)[Si](C)(C)C	2866.4	Standard non polar	33892256
Talinolol,1TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)O[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
Talinolol,1TBDMS,isomer #2	CC(C)(C)NCC(O)COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)C=C1	3317.4	Semi standard non polar	33892256
Talinolol,1TBDMS,isomer #3	CC(C)(C)N(CC(O)COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)[Si](C)(C)C(C)(C)C	3498.7	Semi standard non polar	33892256
Talinolol,1TBDMS,isomer #4	CC(C)(C)NCC(O)COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1	3304.4	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3410.7	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #2	CC(C)(C)N(CC(COC1=CC=C(NC(O)=NC2CCCCC2)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3727.5	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3424.3	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3646.9	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #5	CC(C)(C)NCC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3370.9	Semi standard non polar	33892256
Talinolol,2TBDMS,isomer #6	CC(C)(C)N(CC(O)COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3652.0	Semi standard non polar	33892256
Talinolol,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3844.3	Semi standard non polar	33892256
Talinolol,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(NC(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.4	Standard non polar	33892256
Talinolol,3TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3441.0	Semi standard non polar	33892256
Talinolol,3TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3204.8	Standard non polar	33892256
Talinolol,3TBDMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3844.1	Semi standard non polar	33892256
Talinolol,3TBDMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(N(C(O)=NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3421.1	Standard non polar	33892256
Talinolol,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3749.0	Semi standard non polar	33892256
Talinolol,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3340.4	Standard non polar	33892256
Talinolol,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3931.7	Semi standard non polar	33892256
Talinolol,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(N(C(=NC2CCCCC2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Talinolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ai-8392000000-83257417c492bcc02837	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talinolol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-7113900000-a6077c88de0d3e3bdd61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talinolol 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 - Talinolol 10V, Positive-QTOF	splash10-03ds-7359000000-fa4e7f40cdd9d31c529d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 20V, Positive-QTOF	splash10-0012-9331000000-ff64a5bb6dd4e7c4e45f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 40V, Positive-QTOF	splash10-05g1-9100000000-4ff309b0d87ee718cd03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 10V, Negative-QTOF	splash10-03ej-6395000000-c1e8876010d999b8c42a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 20V, Negative-QTOF	splash10-0532-8980000000-87c16685681ca293ab78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 40V, Negative-QTOF	splash10-052b-9800000000-e511492383e670cf941f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 10V, Positive-QTOF	splash10-03di-0019000000-35ebc583929674e96e9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 20V, Positive-QTOF	splash10-0a4l-3097000000-56f249cfe9e89fe3f18a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 40V, Positive-QTOF	splash10-0a59-9110000000-9d15e72acd624a5e2b67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 10V, Negative-QTOF	splash10-03di-0019000000-e429dd470d6e20427360	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 20V, Negative-QTOF	splash10-03xs-5597000000-a8f8f30fdfdc6b6863bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talinolol 40V, Negative-QTOF	splash10-000f-7920000000-4d5dac648968e2e95d96	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11770

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Talinolol

METLIN ID

Not Available

PubChem Compound

68770

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 Talinolol (HMDB0042020)

MOL for HMDB0042020 (Talinolol)

3D MOL for HMDB0042020 (Talinolol)

3D SDF for HMDB0042020 (Talinolol)

3D-SDF for HMDB0042020 (Talinolol)

PDB for HMDB0042020 (Talinolol)

3D PDB for HMDB0042020 (Talinolol)

SMILES for HMDB0042020 (Talinolol)

INCHI for HMDB0042020 (Talinolol)

Structure for HMDB0042020 (Talinolol)

3D Structure for HMDB0042020 (Talinolol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra