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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014546

Secondary Accession Numbers

HMDB14546

Metabolite Identification

Common Name

Eszopiclone

Description

Eszopiclone, marketed by Sepracor under the brand-name Lunesta, is a nonbenzodiazepine hypnotic agent (viz., a sedative) used as a treatment for insomnia. Eszopiclone is the active stereoisomer of zopiclone, and belongs to the class of drugs known as cyclopyrrones. Its main selling point is that it is approved by the U.S. Food and Drug Administration for long-term use, unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia.

Structure

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

402
  Mrv0541 02231214392D          

 27 30  0  0  1  0            999 V2000
    7.6412   -1.8754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5650    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
 15  2  1  6  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0014546
     RDKit          3D
Eszopiclone
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.6784   -0.2364    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.0314    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.1486    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.4803    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.2177   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.2719   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    0.4596   -1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.5797    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    1.0460   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702    2.4162   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.5704   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    4.7514    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    4.7900    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    3.6648    0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.4641    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.1116   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.7864    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2424   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2017   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.9005   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -3.3028   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -3.8987   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -5.6518    0.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -3.1538    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.8281    0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.4565   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.9828   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    0.2033    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124   -1.3268    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    0.1938    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.9203    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.7924    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -1.5753    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.0258    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.0804   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    5.6571    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.7455    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.4085   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -3.8920   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -3.6879    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.5079   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -1.1263   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.9007    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.0948   -1.0576 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 18  9  1  0
 25 19  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  6
 12 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
M  END

402
  Mrv0541 02231214392D          

 27 30  0  0  1  0            999 V2000
    7.6412   -1.8754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5650    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
 15  2  1  6  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014546

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

> <INCHI_KEY>
GBBSUAFBMRNDJC-INIZCTEOSA-N

> <FORMULA>
C17H17ClN6O3

> <MOLECULAR_WEIGHT>
388.808

> <EXACT_MASS>
388.105066147

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.666054873402665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8065430329999994

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038308435946096

> <JCHEM_PKA_STRONGEST_BASIC>
6.887477179199521

> <JCHEM_POLAR_SURFACE_AREA>
91.76000000000002

> <JCHEM_REFRACTIVITY>
95.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lunesta

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014546
     RDKit          3D
Eszopiclone
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.6784   -0.2364    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.0314    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.1486    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.4803    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.2177   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.2719   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    0.4596   -1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.5797    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    1.0460   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702    2.4162   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.5704   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    4.7514    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    4.7900    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    3.6648    0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.4641    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.1116   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.7864    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2424   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2017   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.9005   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -3.3028   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -3.8987   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -5.6518    0.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -3.1538    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.8281    0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.4565   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.9828   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    0.2033    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124   -1.3268    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    0.1938    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.9203    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.7924    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -1.5753    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.0258    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.0804   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    5.6571    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.7455    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.4085   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -3.8920   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -3.6879    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.5079   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -1.1263   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.9007    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.0948   -1.0576 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 18  9  1  0
 25 19  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  6
 12 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 402                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      14.264  -3.501   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       7.683  -0.798   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.148   0.031   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.683  -6.204   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.133   1.813   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       8.090   4.740   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.104  -3.501   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.414  -1.961   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.414  -5.041   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.414  -4.834   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.640   2.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105   2.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.118   3.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.583   4.423   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.205  -2.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.655   0.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.568   6.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748  -2.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748  -4.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.205  -4.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.644  -3.501   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.414  -2.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -2.731   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.080  -4.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.954  -2.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.954  -4.834   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.724  -3.501   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   15   16                                                       
CONECT    3   16                                                            
CONECT    4   20                                                            
CONECT    5   11   12   16                                                  
CONECT    6   13   14   17                                                  
CONECT    7   15   20   21                                                  
CONECT    8   18   23                                                       
CONECT    9   19   24                                                       
CONECT   10   21   26                                                       
CONECT   11    5   13                                                       
CONECT   12    5   14                                                       
CONECT   13    6   11                                                       
CONECT   14    6   12                                                       
CONECT   15    2    7   18                                                  
CONECT   16    2    3    5                                                  
CONECT   17    6                                                            
CONECT   18    8   15   19                                                  
CONECT   19    9   18   20                                                  
CONECT   20    4    7   19                                                  
CONECT   21    7   10   22                                                  
CONECT   22   21   25                                                       
CONECT   23    8   24                                                       
CONECT   24    9   23                                                       
CONECT   25   22   27                                                       
CONECT   26   10   27                                                       
CONECT   27    1   25   26                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0014546
HETATM    1  C1  UNL     1      -5.678  -0.236   1.101  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.344   0.031   0.605  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.389  -0.149   1.656  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.008  -0.480   1.144  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.811  -0.218  -0.248  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.575   0.272  -0.712  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.445   0.460  -1.979  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.534   0.580   0.036  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.719   1.046  -0.579  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.070   2.416  -0.182  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.325   3.570  -0.082  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.875   4.751   0.227  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.234   4.790   0.449  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.975   3.665   0.356  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.416   2.464   0.043  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.942   1.112  -0.036  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.153   0.786   0.114  1.00  0.00           O  
HETATM   18  N5  UNL     1       2.855   0.242  -0.307  1.00  0.00           N  
HETATM   19  C11 UNL     1       2.939  -1.202  -0.272  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.683  -1.901  -1.167  1.00  0.00           C  
HETATM   21  C13 UNL     1       3.756  -3.303  -1.105  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.037  -3.899  -0.098  1.00  0.00           C  
HETATM   23 CL1  UNL     1       3.055  -5.652   0.084  1.00  0.00          CL  
HETATM   24  C15 UNL     1       2.284  -3.154   0.806  1.00  0.00           C  
HETATM   25  N6  UNL     1       2.259  -1.828   0.689  1.00  0.00           N  
HETATM   26  C16 UNL     1      -2.876  -0.456  -1.192  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.065  -0.983  -0.417  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.876   0.203   2.078  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.912  -1.327   1.135  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.369   0.194   0.317  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.738  -0.920   2.382  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.319   0.792   2.232  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.847  -1.575   1.343  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.253   0.026   1.778  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.601   1.080  -1.695  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.251   5.657   0.302  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.687   5.746   0.700  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.239  -1.409  -1.951  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.335  -3.892  -1.793  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.750  -3.688   1.564  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.181   0.508  -1.703  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.580  -1.126  -2.027  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.749  -1.901   0.090  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.960  -1.095  -1.058  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   35
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23   24
CONECT   24   25   25   40
CONECT   26   27   41   42
CONECT   27   43   44
END

HMDB0014546
     RDKit          3D
Eszopiclone
 44 47  0  0  0  0  0  0  0  0999 V2000
   -5.6784   -0.2364    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    0.0314    0.6052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.1486    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.4803    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -0.2177   -0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.2719   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    0.4596   -1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.5797    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    1.0460   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0702    2.4162   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.5704   -0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    4.7514    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    4.7900    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    3.6648    0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    2.4641    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.1116   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534    0.7864    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2424   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2017   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.9005   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -3.3028   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -3.8987   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -5.6518    0.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -3.1538    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.8281    0.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.4565   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648   -0.9828   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756    0.2033    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124   -1.3268    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    0.1938    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.9203    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.7924    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -1.5753    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.0258    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.0804   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    5.6571    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.7455    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.4085   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3346   -3.8920   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -3.6879    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.5079   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -1.1263   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.9007    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -1.0948   -1.0576 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 18  9  1  0
 25 19  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  6
 12 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate	ChEBI
(+)-Zopiclone	ChEBI
(S)-Zopiclone	ChEBI
Esopiclone	ChEBI
Estorra	Kegg
Lunesta	Kegg
(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₇ClN₆O₃

Average Molecular Weight

388.808

Monoisotopic Molecular Weight

388.105066147

IUPAC Name

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

Traditional Name

lunesta

CAS Registry Number

138729-47-2

SMILES

CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

InChI Identifier

InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

InChI Key

GBBSUAFBMRNDJC-INIZCTEOSA-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
Imidolactam
Pyridine
Pyrazine
Piperazine
1,4-diazinane
Heteroaromatic compound
Carbamic acid ester
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Lactam
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

zopiclone (CHEBI:53760 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014546)

Process

Not Available

Role

Industrial application

Central nervous system depressant (HMDB: HMDB0014546)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Sedative (HMDB: HMDB0014546)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.88 g/L	Not Available
LogP	0.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	6.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.89 m³·mol⁻¹	ChemAxon
Polarizability	37.67 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-2H]-	221.996	30932474
DeepCCS	[M+Na]+	197.036	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eszopiclone	CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	3770.0	Standard polar	33892256
Eszopiclone	CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	3195.2	Standard non polar	33892256
Eszopiclone	CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1	3197.9	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 - Eszopiclone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bb-9212000000-b3e4c2874ff86d2544e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eszopiclone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Eszopiclone , positive-QTOF	splash10-0002-0190000000-979bdecccd14f99834e7	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 10V, Positive-QTOF	splash10-000i-0009000000-58198ad5b8e6fb5075fc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 20V, Positive-QTOF	splash10-004i-5917000000-fed7a3a68ceccd2f26be	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 40V, Positive-QTOF	splash10-0ac0-9000000000-ef1623aed48bd5073d7b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 10V, Negative-QTOF	splash10-000i-0309000000-e2a958d8569e44198c06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 20V, Negative-QTOF	splash10-004i-1901000000-d74484c0d625330ab7cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 40V, Negative-QTOF	splash10-056r-9510000000-15dec99e5a9537957558	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 10V, Positive-QTOF	splash10-000i-0009000000-8fbf9af9d2708ba6bc8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 20V, Positive-QTOF	splash10-000j-0049000000-0d0bcaed2a13fc359e64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 40V, Positive-QTOF	splash10-03e9-2695000000-54c5cabfed200237305e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 10V, Negative-QTOF	splash10-000i-0019000000-8858df62be2425d6d12c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 20V, Negative-QTOF	splash10-000b-0296000000-2ee50c7aa4e487c88128	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eszopiclone 40V, Negative-QTOF	splash10-001i-5591000000-d23576e5504d2099b104	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB00402	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00402	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00402

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

839530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eszopiclone

METLIN ID

Not Available

PubChem Compound

969472

PDB ID

Not Available

ChEBI ID

53760

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 Eszopiclone (HMDB0014546)

MOL for HMDB0014546 (Eszopiclone)

3D MOL for HMDB0014546 (Eszopiclone)

3D SDF for HMDB0014546 (Eszopiclone)

3D-SDF for HMDB0014546 (Eszopiclone)

PDB for HMDB0014546 (Eszopiclone)

3D PDB for HMDB0014546 (Eszopiclone)

SMILES for HMDB0014546 (Eszopiclone)

INCHI for HMDB0014546 (Eszopiclone)

Structure for HMDB0014546 (Eszopiclone)

3D Structure for HMDB0014546 (Eszopiclone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra