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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:06:53 UTC

Update Date

2021-09-14 14:58:08 UTC

HMDB ID

HMDB0060913

Secondary Accession Numbers

HMDB0060983
HMDB0061072
HMDB60913
HMDB60983
HMDB61072

Metabolite Identification

Common Name

Zopiclone N-oxide

Description

Zopiclone N-oxide is a primary, active metabolite of zopiclone. Zopiclone (brand names Imovane, Zimovane, and Dopareel) is a nonbenzodiazepine hypnotic agent used in the treatment of insomnia. Zopiclone is molecularly distinct from benzodiazepine drugs and belongs to the class of drugs known as cyclopyrrolones. However, zopiclone increases the normal transmission of the neurotransmitter gamma-aminobutyric acid (GABA) in the central nervous system, via modulating benzodiazepine receptors in the same way that benzodiazepine drugs do (Wikipedia).

Structure

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


  Mrv0541 07091309062D          

 28 31  0  0  0  0            999 V2000
   -0.0286    6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    6.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END

HMDB0060913
     RDKit          3D
Zopiclone N-oxide
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.5578    2.3630   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.5859   -0.2101 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0373    2.3814    0.8339 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9777    0.4108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8626    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -0.6932   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.2506    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.9534    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.0297   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.5539    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.4938   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.5108   -1.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -4.2619   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -3.9449   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -2.9052   -1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -2.1756   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.9977   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.4334    0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.6016    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.5788    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    1.7694    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.9521    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    2.9383    2.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    4.4283    3.5254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.7686    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6487    2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    0.1296   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.4836   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.6983   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    3.2367   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7466   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.5761    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2595   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3592    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -1.5547   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.1395    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -5.0917   -2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -4.5227   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.7598   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    3.8893    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    1.8128    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.3103   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    0.1585   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    2.0156   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.0546   -2.0438 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  1  0
  6  7  1  0
  7  8  2  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28  2  1  0
 19 10  1  0
 26 20  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv0541 07091309062D          

 28 31  0  0  0  0            999 V2000
   -0.0286    6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    6.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060913

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

> <INCHI_KEY>
IPTIKKTXLHVRKN-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN6O4

> <MOLECULAR_WEIGHT>
404.808

> <EXACT_MASS>
404.099980769

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.645968063698184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.31783215033333345

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.359588825346822

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038307878654916

> <JCHEM_PKA_STRONGEST_BASIC>
2.6809721945341276

> <JCHEM_POLAR_SURFACE_AREA>
115.39999999999999

> <JCHEM_REFRACTIVITY>
97.93039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060913
     RDKit          3D
Zopiclone N-oxide
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.5578    2.3630   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.5859   -0.2101 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0373    2.3814    0.8339 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9777    0.4108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8626    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -0.6932   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.2506    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.9534    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.0297   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.5539    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.4938   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.5108   -1.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -4.2619   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -3.9449   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -2.9052   -1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -2.1756   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.9977   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.4334    0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.6016    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.5788    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    1.7694    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.9521    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    2.9383    2.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    4.4283    3.5254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.7686    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6487    2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    0.1296   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.4836   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.6983   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    3.2367   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7466   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.5761    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2595   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3592    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -1.5547   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.1395    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -5.0917   -2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -4.5227   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.7598   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    3.8893    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    1.8128    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.3103   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    0.1585   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    2.0156   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.0546   -2.0438 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  1  0
  6  7  1  0
  7  8  2  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28  2  1  0
 19 10  1  0
 26 20  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -0.053  11.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.235   9.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.759  10.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.222   9.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -4.940   2.843   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.090   4.176   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.204   8.162   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       1.253  11.092   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.187   6.378   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.829  12.520   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4    5   19                                                       
CONECT    5    4   20                                                       
CONECT    6    8   22                                                       
CONECT    7    9   22                                                       
CONECT    8    6   24                                                       
CONECT    9    7   24                                                       
CONECT   10   11   21                                                       
CONECT   11    2   10   18                                                  
CONECT   12    3   21   23                                                  
CONECT   13   14   15   19                                                  
CONECT   14   13   16   20                                                  
CONECT   15   13   23   25                                                  
CONECT   16   14   23   28                                                  
CONECT   17   22   26   28                                                  
CONECT   18   11                                                            
CONECT   19    4   13                                                       
CONECT   20    5   14                                                       
CONECT   21   10   12                                                       
CONECT   22    6    7   17                                                  
CONECT   23   12   15   16                                                  
CONECT   24    1    8    9   27                                             
CONECT   25   15                                                            
CONECT   26   17                                                            
CONECT   27   24                                                            
CONECT   28   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0060913
HETATM    1  C1  UNL     1       4.558   2.363  -0.824  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.470   1.586  -0.210  1.00  0.00           N1+
HETATM    3  O1  UNL     1       3.037   2.381   0.834  1.00  0.00           O1-
HETATM    4  C2  UNL     1       3.978   0.411   0.404  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.259  -0.863   0.235  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.940  -0.693  -0.339  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.767  -1.251   0.191  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.737  -1.953   1.221  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.455  -1.030  -0.441  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.659  -1.554   0.030  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.329  -2.494  -0.899  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.871  -3.511  -1.631  1.00  0.00           N  
HETATM   13  C7  UNL     1      -2.721  -4.262  -2.385  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.066  -3.945  -2.372  1.00  0.00           C  
HETATM   15  N4  UNL     1      -4.491  -2.905  -1.617  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.648  -2.176  -0.883  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.926  -0.998  -0.061  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.019  -0.433   0.180  1.00  0.00           O  
HETATM   19  N5  UNL     1      -2.642  -0.602   0.434  1.00  0.00           N  
HETATM   20  C11 UNL     1      -2.420   0.579   1.194  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.040   1.769   0.805  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.874   2.952   1.485  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.055   2.938   2.595  1.00  0.00           C  
HETATM   24 CL1  UNL     1      -1.791   4.428   3.525  1.00  0.00          CL  
HETATM   25  C15 UNL     1      -1.442   1.769   2.981  1.00  0.00           C  
HETATM   26  N6  UNL     1      -1.641   0.649   2.280  1.00  0.00           N  
HETATM   27  C16 UNL     1       1.959   0.130  -1.548  1.00  0.00           C  
HETATM   28  C17 UNL     1       2.376   1.484  -1.099  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.321   2.698  -1.843  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.749   3.237  -0.185  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.487   1.747  -0.781  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.195   0.576   1.505  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.022   0.260  -0.012  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.129  -1.359   1.241  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.797  -1.555  -0.462  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.397  -2.139   0.966  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.388  -5.092  -2.990  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.786  -4.523  -2.965  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.682   1.760  -0.071  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.340   3.889   1.210  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.806   1.813   3.863  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.680  -0.310  -2.270  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.931   0.159  -1.935  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.467   2.016  -0.720  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.629   2.055  -2.044  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   28
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   36
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   24   25
CONECT   25   26   26   41
CONECT   27   28   42   43
CONECT   28   44   45
END

HMDB0060913
     RDKit          3D
Zopiclone N-oxide
 45 48  0  0  0  0  0  0  0  0999 V2000
    4.5578    2.3630   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    1.5859   -0.2101 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0373    2.3814    0.8339 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9777    0.4108    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.8626    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -0.6932   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.2506    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.9534    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.0297   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.5539    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.4938   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.5108   -1.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -4.2619   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -3.9449   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -2.9052   -1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -2.1756   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.9977   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190   -0.4334    0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.6016    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.5788    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    1.7694    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.9521    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    2.9383    2.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    4.4283    3.5254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.7686    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6487    2.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    0.1296   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    1.4836   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.6983   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    3.2367   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875    1.7466   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    0.5761    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2595   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3592    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -1.5547   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.1395    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -5.0917   -2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -4.5227   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.7598   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    3.8893    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    1.8128    3.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.3103   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    0.1585   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    2.0156   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.0546   -2.0438 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  1  0
  6  7  1  0
  7  8  2  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  1  0
 28  2  1  0
 19 10  1  0
 26 20  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(5-Chloro-2-pyridyl)-7-((4-oxo-4-methyl-1-piperazinyl)carbonyloxy)-6,7-dihydro(5H)pyrrolo(3,4-b)pyrazin-5-one	HMDB
N-Oxide-zopiclone	HMDB
N-Oxidezopiclone	HMDB
OXZOP	HMDB

Chemical Formula

C₁₇H₁₇ClN₆O₄

Average Molecular Weight

404.808

Monoisotopic Molecular Weight

404.099980769

IUPAC Name

6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate

Traditional Name

6-(5-chloropyridin-2-yl)-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1λ⁵-piperazine-4-carboxylate

CAS Registry Number

43200-96-0

SMILES

CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

InChI Identifier

InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

InChI Key

IPTIKKTXLHVRKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclopyrrolones. Cyclopyrrolones are compounds belonging to a family of pyridin-2-ylpyrrole based chemicals. The pyrrole is usually fused to a benzene, pyrimidine, or dithiin.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrazines

Sub Class

Cyclopyrrolones

Direct Parent

Cyclopyrrolones

Alternative Parents

Substituents

Cyclopyrrolone
Piperazine-1-carboxylic acid
2-heteroaryl carboxamide
N-methylpiperazine
N-alkylpiperazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Pyrazine
Pyridine
Imidolactam
Trialkyl amine oxide
Carbamic acid ester
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Lactam
Carbonic acid derivative
Trisubstituted n-oxide
Azacycle
Carboxylic acid derivative
N-oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Organic zwitterion
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060913)
Liver (HMDB: HMDB0060913)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060913)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060913)

Cellular substructure

Cytoplasm (HMDB: HMDB0060913)

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	0.32 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	2.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	115.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.93 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.164	30932474
DeepCCS	[M-H]-	184.806	30932474
DeepCCS	[M-2H]-	218.938	30932474
DeepCCS	[M+Na]+	194.157	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zopiclone N-oxide	CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1	4031.9	Standard polar	33892256
Zopiclone N-oxide	CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1	2740.1	Standard non polar	33892256
Zopiclone N-oxide	CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1	3230.2	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 - Zopiclone N-oxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9613000000-d0e6375bc5d9e037ced2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zopiclone N-oxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zopiclone N-oxide 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 - Zopiclone N-oxide 10V, Positive-QTOF	splash10-0a4i-0400900000-a5ebcf2c617173aece5a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zopiclone N-oxide 20V, Positive-QTOF	splash10-01bc-3922100000-7f231f19478b63a44609	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zopiclone N-oxide 40V, Positive-QTOF	splash10-0fk9-9300000000-2cfa190b1972aa011ac1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zopiclone N-oxide 10V, Negative-QTOF	splash10-0udi-0000900000-566ad044f64cf6cfa616	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zopiclone N-oxide 20V, Negative-QTOF	splash10-0udi-0020900000-9e629e670388e31ec721	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zopiclone N-oxide 40V, Negative-QTOF	splash10-0fb9-9500000000-e25f37f0f0149f5ed631	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162548

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 Zopiclone N-oxide (HMDB0060913)

MOL for HMDB0060913 (Zopiclone N-oxide)

3D MOL for HMDB0060913 (Zopiclone N-oxide)

3D SDF for HMDB0060913 (Zopiclone N-oxide)

3D-SDF for HMDB0060913 (Zopiclone N-oxide)

PDB for HMDB0060913 (Zopiclone N-oxide)

3D PDB for HMDB0060913 (Zopiclone N-oxide)

SMILES for HMDB0060913 (Zopiclone N-oxide)

INCHI for HMDB0060913 (Zopiclone N-oxide)

Structure for HMDB0060913 (Zopiclone N-oxide)

3D Structure for HMDB0060913 (Zopiclone N-oxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra