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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:24 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0260028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zinterol

Description

N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zinterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zinterol 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


  Mrv1652309122101052D          

 26 27  0  0  0  0            999 V2000
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

HMDB0260028
     RDKit          3D
ZINTEROL
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.1739   -2.2971    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.8828    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -0.6129   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.0999    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.5146    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.2552    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    3.5903    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    4.2465    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    3.5179    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    2.1873    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.7825   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.2514   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7001    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.8210    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.3162    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.5357    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -3.0778    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3972   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -2.9233   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.1678   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.5134   -2.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.0967   -2.6607 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3379    2.2476   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.1414   -3.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    1.5081   -3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.6497   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -2.2565    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -2.5820    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.0233    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.5193    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.2357   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.5105   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -0.1561    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.0950    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.8259    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    4.1513    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    5.2881    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.0439    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.6883    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.2601   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.0974   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -2.3826   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.3938    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -1.3216    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.0356    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.0377    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -3.8066   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -1.0203   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8730   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    3.2248   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    2.4015   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3120   -1.2392 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  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 20 26  2  0
 10  5  1  0
 26 15  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
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
M  END


  Mrv1652309122101052D          

 26 27  0  0  0  0            999 V2000
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260028

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC(NS(C)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3

> <INCHI_KEY>
XJBCFFLVLOPYBV-UHFFFAOYSA-N

> <FORMULA>
C19H26N2O4S

> <MOLECULAR_WEIGHT>
378.49

> <EXACT_MASS>
378.161328499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74317733132436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
0.985019671621159

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.36502615678805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856914898712024

> <JCHEM_PKA_STRONGEST_BASIC>
9.874266859254405

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
102.35719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260028
     RDKit          3D
ZINTEROL
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.1739   -2.2971    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.8828    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -0.6129   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.0999    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.5146    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.2552    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    3.5903    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    4.2465    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    3.5179    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    2.1873    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.7825   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.2514   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7001    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.8210    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.3162    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.5357    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -3.0778    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3972   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -2.9233   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.1678   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.5134   -2.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.0967   -2.6607 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3379    2.2476   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.1414   -3.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    1.5081   -3.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -0.6497   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -2.2565    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -2.5820    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.0233    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.5193    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    0.2357   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -1.5105   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -0.1561    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.0950    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187    1.8259    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    4.1513    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    5.2881    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    4.0439    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    1.6883    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -0.2601   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.0974   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -2.3826   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    0.3938    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -1.3216    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.0356    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -4.0377    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -3.8066   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499   -1.0203   -2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.8730   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    3.2248   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    2.4015   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.3120   -1.2392 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  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 20 26  2  0
 10  5  1  0
 26 15  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
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.771  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   22  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.897   0.206   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0260028
HETATM    1  C1  UNL     1      -3.174  -2.297   1.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.911  -0.883   0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.308  -0.613  -0.155  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.943   0.100   1.689  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.728   1.515   1.321  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.841   2.255   0.880  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.710   3.590   0.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.523   4.246   0.610  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.419   3.518   1.046  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.539   2.187   1.388  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.988  -0.783  -0.413  1.00  0.00           N  
HETATM   12  C11 UNL     1      -0.694  -1.251  -0.433  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.372  -0.700   0.437  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.193  -0.821   1.789  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.693  -1.316   0.059  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.090  -2.536   0.576  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.294  -3.078   0.215  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.100  -2.397  -0.664  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.320  -2.923  -1.044  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.732  -1.168  -1.204  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.602  -0.513  -2.109  1.00  0.00           N  
HETATM   22  S1  UNL     1       4.321   1.097  -2.661  1.00  0.00           S  
HETATM   23  C18 UNL     1       4.338   2.248  -1.306  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.948   1.141  -3.307  1.00  0.00           O  
HETATM   25  O4  UNL     1       5.353   1.508  -3.670  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.515  -0.650  -0.821  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.157  -2.257   1.620  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.431  -2.582   1.888  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.258  -3.023   0.289  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.080  -0.519   0.600  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.153   0.236  -0.830  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.509  -1.511  -0.764  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.256  -0.156   2.545  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.970   0.095   2.198  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.819   1.826   0.799  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.579   4.151   0.200  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.425   5.288   0.343  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.472   4.044   1.102  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.666   1.688   1.734  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.285  -0.260  -1.279  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.303  -1.097  -1.510  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.606  -2.383  -0.333  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.509   0.394   0.207  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.900  -1.322   2.258  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.405  -3.036   1.274  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.577  -4.038   0.638  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.611  -3.807  -0.671  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.450  -1.020  -2.460  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.819   1.873  -0.408  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.969   3.225  -1.625  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.423   2.401  -1.040  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.217   0.312  -1.239  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   11
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   16   26
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   26   26
CONECT   21   22   48
CONECT   22   23   24   24   25
CONECT   22   25
CONECT   23   49   50   51
CONECT   26   52
END

HMDB0260028
     RDKit          3D
ZINTEROL
 52 53  0  0  0  0  0  0  0  0999 V2000
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   -2.9114   -0.8828    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -0.6129   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.0999    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.5146    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    2.2552    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    3.5903    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    4.2465    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    3.5179    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    2.1873    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.7825   -0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.2514   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7001    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.8210    1.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.3162    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.5357    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -3.0778    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.3972   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -2.9233   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -1.1678   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.5134   -2.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.0967   -2.6607 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3379    2.2476   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    1.1414   -3.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8187    1.8259    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    4.1513    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2166    0.3120   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulphonamide	Generator
Zinterol hydrochloride	MeSH
Zinterol, (+-)-isomer	MeSH

Chemical Formula

C₁₉H₂₆N₂O₄S

Average Molecular Weight

378.49

Monoisotopic Molecular Weight

378.161328499

IUPAC Name

N-(2-hydroxy-5-{1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl}phenyl)methanesulfonamide

Traditional Name

zinterol

CAS Registry Number

Not Available

SMILES

CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC(NS(C)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3

InChI Key

XJBCFFLVLOPYBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Sulfanilide
Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Organic nitrogen compound
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	0.99	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.36 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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
AllCCS	[M+H]+	192.651	32859911
AllCCS	[M+H-H2O]+	189.899	32859911
AllCCS	[M+Na]+	195.918	32859911
AllCCS	[M+NH4]+	195.19	32859911
AllCCS	[M-H]-	188.787	32859911
AllCCS	[M+Na-2H]-	189.311	32859911
AllCCS	[M+HCOO]-	190.025	32859911
DeepCCS	[M+H]+	192.966	30932474
DeepCCS	[M-H]-	190.303	30932474
DeepCCS	[M-2H]-	225.024	30932474
DeepCCS	[M+Na]+	201.135	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ZINTEROL	CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC(NS(C)(=O)=O)=C(O)C=C1	4868.6	Standard polar	33892256
ZINTEROL	CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC(NS(C)(=O)=O)=C(O)C=C1	3043.5	Standard non polar	33892256
ZINTEROL	CC(C)(CC1=CC=CC=C1)NCC(O)C1=CC(NS(C)(=O)=O)=C(O)C=C1	3085.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ZINTEROL,3TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C	3165.2	Semi standard non polar	33892256
ZINTEROL,3TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C	3215.3	Standard non polar	33892256
ZINTEROL,3TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C	3569.1	Standard polar	33892256
ZINTEROL,3TMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1	2906.4	Semi standard non polar	33892256
ZINTEROL,3TMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1	3183.8	Standard non polar	33892256
ZINTEROL,3TMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1	3524.9	Standard polar	33892256
ZINTEROL,3TMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3066.1	Semi standard non polar	33892256
ZINTEROL,3TMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3328.9	Standard non polar	33892256
ZINTEROL,3TMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3688.1	Standard polar	33892256
ZINTEROL,3TMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3096.9	Semi standard non polar	33892256
ZINTEROL,3TMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3332.3	Standard non polar	33892256
ZINTEROL,3TMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3721.9	Standard polar	33892256
ZINTEROL,4TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3142.7	Semi standard non polar	33892256
ZINTEROL,4TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3358.6	Standard non polar	33892256
ZINTEROL,4TMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C	3462.8	Standard polar	33892256
ZINTEROL,3TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3827.2	Semi standard non polar	33892256
ZINTEROL,3TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3951.1	Standard non polar	33892256
ZINTEROL,3TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(NS(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3717.0	Standard polar	33892256
ZINTEROL,3TBDMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	3516.6	Semi standard non polar	33892256
ZINTEROL,3TBDMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	3931.0	Standard non polar	33892256
ZINTEROL,3TBDMS,isomer #2	CC(C)(CC1=CC=CC=C1)NCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1	3658.5	Standard polar	33892256
ZINTEROL,3TBDMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3743.9	Semi standard non polar	33892256
ZINTEROL,3TBDMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	4075.7	Standard non polar	33892256
ZINTEROL,3TBDMS,isomer #3	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3788.3	Standard polar	33892256
ZINTEROL,3TBDMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3796.2	Semi standard non polar	33892256
ZINTEROL,3TBDMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	4044.6	Standard non polar	33892256
ZINTEROL,3TBDMS,isomer #4	CC(C)(CC1=CC=CC=C1)N(CC(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3830.8	Standard polar	33892256
ZINTEROL,4TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	4001.5	Semi standard non polar	33892256
ZINTEROL,4TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	4319.9	Standard non polar	33892256
ZINTEROL,4TBDMS,isomer #1	CC(C)(CC1=CC=CC=C1)N(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=C1)[Si](C)(C)C(C)(C)C	3654.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-6592000000-91c19c2d7d64cdb9e7d0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinterol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Zinterol (HMDB0260028)

MOL for HMDB0260028 (Zinterol)

3D MOL for HMDB0260028 (Zinterol)

3D SDF for HMDB0260028 (Zinterol)

3D-SDF for HMDB0260028 (Zinterol)

PDB for HMDB0260028 (Zinterol)

3D PDB for HMDB0260028 (Zinterol)

SMILES for HMDB0260028 (Zinterol)

INCHI for HMDB0260028 (Zinterol)

Structure for HMDB0260028 (Zinterol)

3D Structure for HMDB0260028 (Zinterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra