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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:29 UTC

Update Date

2021-09-26 23:17:56 UTC

HMDB ID

HMDB0260029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zipeprol

Description

Zipeprol, also known as zo-tab, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on Zipeprol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zipeprol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zipeprol 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


  Mrv1652306031609492D          

 28 30  0  0  0  0            999 V2000
   -5.0013    2.8875    0.0000 C   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
   -6.4302    5.3625    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
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.1434    4.5375    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
   -0.7145    2.8875    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
   -5.0013    4.5375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
 28  2  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0260029
     RDKit          3D
Zipeprol
 60 62  0  0  0  0  0  0  0  0999 V2000
   -3.1707    2.2067    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.9391    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.5076    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6742   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.5693   -0.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.3041   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.2706   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.6447   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.5885   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.0495    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -2.4093    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.0066    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.7960   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.8105   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    0.4055    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.1028    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    2.4098    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    3.0331    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.3590   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.0694   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -1.3816    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.7336    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.2912   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767    1.2454    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    1.0363    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1999   -0.1309   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.0896   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150   -0.8675   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.4904    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    2.2070    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    2.9558    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.3719   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.5668    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.8729   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.2585   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    1.3275   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.0785   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.5114   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.0949   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.5028   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.4412    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.9612    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.4127    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -3.4732    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -3.3600   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.3341    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    0.5958    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.9275    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    4.0559    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    2.8551   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.5629   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.4691    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.3273    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.3562    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.2541    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.1635    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697    1.7889    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2793   -0.2885   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221   -2.0051   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.6748   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  5  1  0
 28 23  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END


  Mrv1652306031609492D          

 28 30  0  0  0  0            999 V2000
   -5.0013    2.8875    0.0000 C   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
   -6.4302    5.3625    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
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.1434    4.5375    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
   -0.7145    2.8875    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
   -5.0013    4.5375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   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
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
 28  2  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260029

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3

> <INCHI_KEY>
VSTNNAYSCJQCQI-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O3

> <MOLECULAR_WEIGHT>
384.52

> <EXACT_MASS>
384.241292898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.707768305121625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.881483460666665

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.724139728328048

> <JCHEM_PKA_STRONGEST_BASIC>
7.79019854661452

> <JCHEM_POLAR_SURFACE_AREA>
45.17

> <JCHEM_REFRACTIVITY>
112.65329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zipeprol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260029
     RDKit          3D
Zipeprol
 60 62  0  0  0  0  0  0  0  0999 V2000
   -3.1707    2.2067    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.9391    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.5076    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6742   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.5693   -0.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.3041   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.2706   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.6447   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.5885   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.0495    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -2.4093    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.0066    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.7960   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.8105   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    0.4055    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.1028    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    2.4098    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    3.0331    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.3590   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.0694   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -1.3816    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.7336    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.2912   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767    1.2454    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    1.0363    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1999   -0.1309   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.0896   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150   -0.8675   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.4904    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    2.2070    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    2.9558    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.3719   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.5668    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.8729   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.2585   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    1.3275   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.0785   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.5114   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.0949   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.5028   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.4412    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.9612    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.4127    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -3.4732    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -3.3600   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.3341    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    0.5958    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.9275    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    4.0559    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    2.8551   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.5629   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.4691    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.3273    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.3562    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.2541    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.1635    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697    1.7889    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2793   -0.2885   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221   -2.0051   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.6748   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  5  1  0
 28 23  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.335   7.700   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11    7   20                                                       
CONECT   12    8   20                                                       
CONECT   13   15   24                                                       
CONECT   14   16   24                                                       
CONECT   15   13   25                                                       
CONECT   16   14   25                                                       
CONECT   17   21   24                                                       
CONECT   18   22   25                                                       
CONECT   19    9   10   22                                                  
CONECT   20   11   12   23                                                  
CONECT   21   17   23   26                                                  
CONECT   22   18   19   27                                                  
CONECT   23   20   21   28                                                  
CONECT   24   13   14   17                                                  
CONECT   25   15   16   18                                                  
CONECT   26   21                                                            
CONECT   27    1   22                                                       
CONECT   28    2   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0260029
HETATM    1  C1  UNL     1      -3.171   2.207   1.539  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.692   0.939   1.458  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.987   0.508   0.174  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.229  -0.674  -0.280  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.824  -0.569  -0.312  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.250   0.304  -1.277  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.112  -0.271  -1.617  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.846  -0.645  -0.479  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.247  -0.589  -0.585  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.001  -1.049   0.607  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.705  -2.409   0.866  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.505  -1.007   0.438  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.980  -1.796  -0.580  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.789  -2.810  -0.088  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.006   0.405   0.324  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.470   1.103   1.418  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.933   2.410   1.298  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.936   3.033   0.086  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.477   2.359  -1.022  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.025   1.069  -0.885  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.232  -1.382   0.538  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.101  -0.734   0.884  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.439   0.291  -0.020  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.377   1.245   0.346  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.720   1.036   0.170  1.00  0.00           C  
HETATM   26  C21 UNL     1      -8.200  -0.131  -0.377  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.286  -1.090  -0.746  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.915  -0.867  -0.563  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.961   2.490   2.583  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.176   2.207   1.018  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.781   2.956   1.003  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.708   1.372  -0.497  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.532  -1.567   0.294  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.551  -0.873  -1.350  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.870   0.258  -2.197  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.081   1.327  -0.921  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.025  -1.079  -2.374  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.710   0.511  -2.169  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.657  -1.095  -1.489  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.519   0.503  -0.735  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.790  -0.441   1.521  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.937  -2.961   0.079  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.914  -1.413   1.411  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.246  -3.473   0.616  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.315  -3.360  -0.893  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.601  -2.334   0.527  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.464   0.596   2.387  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.290   2.927   2.177  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.304   4.056   0.019  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.477   2.855  -2.003  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.671   0.563  -1.775  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.099  -2.469   0.324  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.816  -1.327   1.484  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.688  -1.356   1.588  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.826   0.254   1.349  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.023   2.164   0.776  1.00  0.00           H  
HETATM   57  H29 UNL     1      -8.470   1.789   0.458  1.00  0.00           H  
HETATM   58  H30 UNL     1      -9.279  -0.289  -0.515  1.00  0.00           H  
HETATM   59  H31 UNL     1      -7.622  -2.005  -1.173  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.288  -1.675  -0.875  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   23   32
CONECT    4    5   33   34
CONECT    5    6   22
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   21
CONECT    9   10   39   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   15   43
CONECT   13   14
CONECT   14   44   45   46
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   51
CONECT   21   22   52   53
CONECT   22   54   55
CONECT   23   24   24   28
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   60
END

HMDB0260029
     RDKit          3D
Zipeprol
 60 62  0  0  0  0  0  0  0  0999 V2000
   -3.1707    2.2067    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    0.9391    1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.5076    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6742   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -0.5693   -0.3121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505    0.3041   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.2706   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.6447   -0.4791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.5885   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.0495    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -2.4093    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.0066    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.7960   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -2.8105   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    0.4055    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702    1.1028    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    2.4098    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    3.0331    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.3590   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.0694   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -1.3816    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.7336    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    0.2912   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3767    1.2454    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    1.0363    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1999   -0.1309   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856   -1.0896   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9150   -0.8675   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.4904    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    2.2070    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    2.9558    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.3719   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -1.5668    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.8729   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    0.2585   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    1.3275   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.0785   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.5114   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.0949   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.5028   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.4412    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -2.9612    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.4127    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -3.4732    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -3.3600   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.3341    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    0.5958    2.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.9275    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    4.0559    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    2.8551   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.5629   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991   -2.4691    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -1.3273    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -1.3562    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.2541    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229    2.1635    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697    1.7889    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2793   -0.2885   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6221   -2.0051   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.6748   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22  5  1  0
 28 23  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zo-tab	Kegg
Zipeprol dihydrochloride	MeSH
1-(2-Methoxy-2-phenyl)ethyl- 4-(2-hydroxy-3-methoxy-3-phenyl)propylpiperazine	MeSH
Tusigen	MeSH
Respilene	MeSH
3024 CERM	MeSH

Chemical Formula

C₂₃H₃₂N₂O₃

Average Molecular Weight

384.52

Monoisotopic Molecular Weight

384.241292898

IUPAC Name

1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol

Traditional Name

zipeprol

CAS Registry Number

Not Available

SMILES

COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3

InChI Key

VSTNNAYSCJQCQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperazine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Organoheterocyclic compound
Azacycle
Amine
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0260029)

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	2.62	ALOGPS
logP	2.88	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.65 m³·mol⁻¹	ChemAxon
Polarizability	43.71 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
AllCCS	[M+H]+	197.955	32859911
AllCCS	[M+H-H2O]+	195.311	32859911
AllCCS	[M+Na]+	201.09	32859911
AllCCS	[M+NH4]+	200.392	32859911
AllCCS	[M-H]-	195.516	32859911
AllCCS	[M+Na-2H]-	196.171	32859911
AllCCS	[M+HCOO]-	197.037	32859911
DeepCCS	[M+H]+	189.442	30932474
DeepCCS	[M-H]-	187.013	30932474
DeepCCS	[M-2H]-	221.5	30932474
DeepCCS	[M+Na]+	197.663	30932474

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.	2.73 minutes	32390414
Predicted by Siyang on May 30, 2022	10.352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1471.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	343.1 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	434.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	350.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	979.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	320.8 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	1035.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	261.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	431.8 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	28.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zipeprol	COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1	3429.5	Standard polar	33892256
Zipeprol	COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1	2845.7	Standard non polar	33892256
Zipeprol	COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1	2825.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zipeprol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0922000000-c9a48f5a8c6069467d19	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zipeprol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zipeprol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zipeprol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Zipeprol 10V, Positive-QTOF	splash10-000i-0019000000-9b17f073652145b757ce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zipeprol 20V, Positive-QTOF	splash10-0uei-0496000000-d2aa747e893746ecac71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zipeprol 40V, Positive-QTOF	splash10-000b-5930000000-a17220901cc925141e36	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zipeprol 10V, Negative-QTOF	splash10-001i-0019000000-97092207bf44f7b0d685	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zipeprol 20V, Negative-QTOF	splash10-0fsa-0359000000-3cf8bc35eea834eecae1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zipeprol 40V, Negative-QTOF	splash10-0059-9860000000-b87190d15330bd384b52	2017-07-26	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

DB13564

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zipeprol

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 Zipeprol (HMDB0260029)

MOL for HMDB0260029 (Zipeprol)

3D MOL for HMDB0260029 (Zipeprol)

3D SDF for HMDB0260029 (Zipeprol)

3D-SDF for HMDB0260029 (Zipeprol)

PDB for HMDB0260029 (Zipeprol)

3D PDB for HMDB0260029 (Zipeprol)

SMILES for HMDB0260029 (Zipeprol)

INCHI for HMDB0260029 (Zipeprol)

Structure for HMDB0260029 (Zipeprol)

3D Structure for HMDB0260029 (Zipeprol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra