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Showing metabocard for Piperazine (HMDB0014730)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:15 UTC
HMDB IDHMDB0014730
Secondary Accession Numbers
  • HMDB14730
Metabolite Identification
Common NamePiperazine
DescriptionPiperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. Piperazine was introduced to medicine as a solvent for uric acid. When taken into the body the drug is partly oxidized and partly eliminated unchanged. Outside the body, piperazine has a remarkable power to dissolve uric acid and producing a soluble urate, but in clinical experience it has not proved equally successful. Piperazine was first introduced as an anthelmintic in 1953. A large number of piperazine compounds have anthelmintic action. Their mode of action is generally by paralysing parasites, which allows the host body to easily remove or expel the invading organism.
Structure
Data?1676999895
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014730 (Piperazine)

592
  Mrv0541 02231214482D          

  6  6  0  0  0  0            999 V2000
    2.3645   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0014730 (Piperazine)

HMDB0014730
     RDKit          3D
Piperazine
 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1443   -0.7085    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.3439   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.6474    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.7154   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.3702    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.6975    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -1.2000   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.8538    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.2878   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.4099   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -0.5569    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.2092   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.6519   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.4438    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.1504    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.7699   -1.0193 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0014730 (Piperazine)

592
  Mrv0541 02231214482D          

  6  6  0  0  0  0            999 V2000
    2.3645   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014730

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

> <INCHI_KEY>
GLUUGHFHXGJENI-UHFFFAOYSA-N

> <FORMULA>
C4H10N2

> <MOLECULAR_WEIGHT>
86.1356

> <EXACT_MASS>
86.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.973273418817676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.72880683

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.559244671699773

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
25.4488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0014730 (Piperazine)

HMDB0014730
     RDKit          3D
Piperazine
 16 16  0  0  0  0  0  0  0  0999 V2000
    1.1443   -0.7085    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.3439   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.6474    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112    0.7154   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.3702    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.6975    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -1.2000   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.8538    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -1.2878   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.4099   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -0.5569    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.2092   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.6519   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.4438    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.1504    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.7699   -1.0193 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0014730 (Piperazine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 592                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.414  -1.540   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       4.414   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.748  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    5                                                       
CONECT    4    1    6                                                       
CONECT    5    2    3                                                       
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0014730 (Piperazine)

COMPND    HMDB0014730
HETATM    1  C1  UNL     1       1.144  -0.708   0.357  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.036  -1.344  -0.341  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.244  -0.647   0.100  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.111   0.715  -0.443  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.028   1.370   0.413  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.215   0.697   0.031  1.00  0.00           N  
HETATM    7  H1  UNL     1       2.052  -1.200  -0.041  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.002  -0.854   1.442  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.019  -1.288  -1.437  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.073  -2.410  -0.026  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.184  -0.557   1.132  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.076   1.209  -0.361  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.764   0.652  -1.504  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.075   2.444   0.208  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.259   1.150   1.488  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.267   0.770  -1.019  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6   16
END
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SMILES for HMDB0014730 (Piperazine)

C1CNCCN1
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INCHI for HMDB0014730 (Piperazine)

InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DiethylenediamineChEBI
VermizineChEBI
DiethyleneimineHMDB
Fluphenazine dihydrochlorideHMDB
HexahydropyrazineHMDB
PiperazinHMDB
Piperazine hexahydrateHMDB
Piperazine hydrateHMDB
1,4-PiperazineHMDB
PripsenHMDB
Piperazine diacetateHMDB
Piperazine phosphate (1:1)HMDB
Piperazine sulfateHMDB
Piperazine tartrate, (R-(r*,r*))-isomerHMDB
Piperazine hydrochlorideHMDB
Piperazine phosphateHMDB
Piperazine saltHMDB
Piperazine tartrate (1:1), (R-(r*,r*))-isomerHMDB
Piperazine dihydrochlorideHMDB
Piperazine hydrobromideHMDB
Piperazine monohydrochlorideHMDB
Piperazinium oleateHMDB
1,4 PiperazineHMDB
Piperazine phosphate anhydrousHMDB
Piperazine tartrateHMDB
1,4 DiazacyclohexaneHMDB
1,4-DiazacyclohexaneHMDB
Chemical FormulaC4H10N2
Average Molecular Weight86.1356
Monoisotopic Molecular Weight86.08439833
IUPAC Namepiperazine
Traditional Namepiperazine
CAS Registry Number110-85-0
SMILES
C1CNCCN1
InChI Identifier
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
InChI KeyGLUUGHFHXGJENI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentPiperazines
Alternative Parents
Substituents
  • Piperazine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological location
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point106 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility371 g/LNot Available
LogP-0.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility371 g/LALOGPS
logP-1.2ALOGPS
logP-0.73ChemAxon
logS0.63ALOGPS
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.45 m³·mol⁻¹ChemAxon
Polarizability9.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+114.3231661259
DarkChem[M-H]-107.44931661259
DeepCCS[M+H]+121.69830932474
DeepCCS[M-H]-119.21330932474
DeepCCS[M-2H]-155.2530932474
DeepCCS[M+Na]+129.79530932474
AllCCS[M+H]+117.532859911
AllCCS[M+H-H2O]+112.332859911
AllCCS[M+NH4]+122.432859911
AllCCS[M+Na]+123.832859911
AllCCS[M-H]-119.932859911
AllCCS[M+Na-2H]-123.832859911
AllCCS[M+HCOO]-128.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PiperazineC1CNCCN11437.3Standard polar33892256
PiperazineC1CNCCN1845.1Standard non polar33892256
PiperazineC1CNCCN1837.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Piperazine,1TMS,isomer #1C[Si](C)(C)N1CCNCC11019.4Semi standard non polar33892256
Piperazine,1TMS,isomer #1C[Si](C)(C)N1CCNCC11063.0Standard non polar33892256
Piperazine,1TMS,isomer #1C[Si](C)(C)N1CCNCC11793.8Standard polar33892256
Piperazine,2TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CC11196.4Semi standard non polar33892256
Piperazine,2TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CC11262.0Standard non polar33892256
Piperazine,2TMS,isomer #1C[Si](C)(C)N1CCN([Si](C)(C)C)CC11537.4Standard polar33892256
Piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCC11252.7Semi standard non polar33892256
Piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCC11276.5Standard non polar33892256
Piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCNCC11947.3Standard polar33892256
Piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CC11688.9Semi standard non polar33892256
Piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CC11704.1Standard non polar33892256
Piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN([Si](C)(C)C(C)(C)C)CC11815.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Piperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002u-9000000000-fe608039ce37f41f00742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Piperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperazine LC-ESI-QQ , positive-QTOFsplash10-000i-9000000000-66908ddfe69d5ab2d4772017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperazine LC-ESI-QQ , positive-QTOFsplash10-000i-9000000000-044d64bffabbb2fef60d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperazine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-e8dc1b97c0a6a42c758a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperazine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-f2155d32a2f87a5d94d42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperazine LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-1d40ce3733d7fba748f02017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 10V, Positive-QTOFsplash10-000i-9000000000-30cb9df5b98e3de11c252015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 20V, Positive-QTOFsplash10-000i-9000000000-53fbd2cde978a20bcadf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 40V, Positive-QTOFsplash10-0006-9000000000-b4c09986ae88107e95022015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 10V, Negative-QTOFsplash10-000i-9000000000-d4c59a30517a103ac1a82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 20V, Negative-QTOFsplash10-000i-9000000000-38be848b289304d565fb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 40V, Negative-QTOFsplash10-000f-9000000000-bd7ae151b29cee31f3ad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 10V, Positive-QTOFsplash10-000i-9000000000-5f36f6f615aafd98d5c02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 20V, Positive-QTOFsplash10-0076-9000000000-e5ad91c51179f3e067b92021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 40V, Positive-QTOFsplash10-0006-9000000000-b4260f2f4b50af975fb22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 10V, Negative-QTOFsplash10-000i-9000000000-431b8e763147016a19622021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 20V, Negative-QTOFsplash10-000i-9000000000-6157c71fff2fe813e2042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperazine 40V, Negative-QTOFsplash10-000i-9000000000-89f2580a7fa12bb2848f2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00592 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00592 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00592
Phenol Explorer Compound IDNot Available
FooDB IDFDB012189
KNApSAcK IDNot Available
Chemspider ID13835459
KEGG Compound IDC07973
BioCyc IDPIPERAZINE
BiGG IDNot Available
Wikipedia LinkPiperazine
METLIN IDNot Available
PubChem Compound4837
PDB IDPZE
ChEBI ID28568
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Gamma-aminobutyric acid receptor subunit beta-3
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRB3
Uniprot ID:
P28472
Molecular weight:
54115.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Maskell PD, Wafford KA, Bermudez I: Effects of gamma-HCH and delta-HCH on human recombinant GABA(A) receptors: dependence on GABA(A) receptor subunit combination. Br J Pharmacol. 2001 Jan;132(1):205-12. [PubMed:11156579 ]
  4. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]