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Showing metabocard for N-Mononitrosopiperazine (HMDB0061162)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:50 UTC
Update Date2023-02-21 17:30:21 UTC
HMDB IDHMDB0061162
Secondary Accession Numbers
  • HMDB61162
Metabolite Identification
Common NameN-Mononitrosopiperazine
DescriptionN-Mononitrosopiperazine is a metabolite of piperazine. Piperazine 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. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061162 (N-Mononitrosopiperazine)


  Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
   -2.2393    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0061162 (N-Mononitrosopiperazine)

HMDB0061162
     RDKit          3D
N-Mononitrosopiperazine
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.5010   -2.9692    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -2.3122   -0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.0705    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -0.8242   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.3956    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.5356   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.3812    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    0.0993   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.9583    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5769   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.7023   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.5699   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.1832    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    2.3876    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    1.5482    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.2117   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.0158    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.0854   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0061162 (N-Mononitrosopiperazine)


  Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
   -2.2393    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061162

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2

> <INCHI_KEY>
GYOBZYGGVLLHBK-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O

> <MOLECULAR_WEIGHT>
114.1457

> <EXACT_MASS>
114.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.948846613953055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrosopiperidine

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.3971359613333334

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.36862418147376

> <JCHEM_PKA_STRONGEST_BASIC>
10.110987702034823

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
29.996000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrosopiperidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061162 (N-Mononitrosopiperazine)

HMDB0061162
     RDKit          3D
N-Mononitrosopiperazine
 18 18  0  0  0  0  0  0  0  0999 V2000
    1.5010   -2.9692    0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -2.3122   -0.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.0705    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352   -0.8242   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.3956    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.5356   -0.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.3812    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    0.0993   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.9583    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5769   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.7023   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.5699   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.1832    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    2.3876    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    1.5482    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.2117   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.0158    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    0.0854   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0061162 (N-Mononitrosopiperazine)

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  N   UNK     0      -4.180   2.145   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.514   1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.514  -0.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.180  -0.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.846  -0.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.846   1.375   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -4.180  -2.475   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -2.692  -2.874   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0061162 (N-Mononitrosopiperazine)

COMPND    HMDB0061162
HETATM    1  O1  UNL     1       1.501  -2.969   0.649  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.967  -2.312  -0.211  1.00  0.00           N  
HETATM    3  C1  UNL     1       0.409  -1.071   0.181  1.00  0.00           C  
HETATM    4  C2  UNL     1      -0.935  -0.824  -0.516  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.529   0.396   0.121  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.714   1.536  -0.122  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.670   1.381   0.183  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.279   0.099  -0.279  1.00  0.00           C  
HETATM    9  H1  UNL     1       0.270  -0.958   1.268  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.678  -0.577  -1.574  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.571  -1.702  -0.525  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.518   0.570  -0.359  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.729   0.183   1.188  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.061   2.388   0.371  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.901   1.548   1.267  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.218   2.212  -0.354  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.298   0.016   0.109  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.220   0.085  -1.396  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    8    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7   14
CONECT    7    8   15   16
CONECT    8   17   18
END
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SMILES for HMDB0061162 (N-Mononitrosopiperazine)

O=NC1CCNCC1
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INCHI for HMDB0061162 (N-Mononitrosopiperazine)

InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H10N2O
Average Molecular Weight114.1457
Monoisotopic Molecular Weight114.079312952
IUPAC Name4-nitrosopiperidine
Traditional Name4-nitrosopiperidine
CAS Registry NumberNot Available
SMILES
O=NC1CCNCC1
InChI Identifier
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
InChI KeyGYOBZYGGVLLHBK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrosopiperidines. These are piperidines with a nitroso functional group attached to the piperidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNitrosopiperidines
Direct ParentNitrosopiperidines
Alternative Parents
Substituents
  • 4-nitrosopiperidine
  • C-nitroso compound
  • Secondary aliphatic amine
  • Organic nitroso compound
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.6 g/LALOGPS
logP0.13ALOGPS
logP-0.4ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)17.37ChemAxon
pKa (Strongest Basic)10.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30 m³·mol⁻¹ChemAxon
Polarizability11.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.77931661259
DarkChem[M-H]-116.63231661259
DeepCCS[M+H]+127.79130932474
DeepCCS[M-H]-125.72530932474
DeepCCS[M-2H]-161.16930932474
DeepCCS[M+Na]+135.87330932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-123.832859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-MononitrosopiperazineO=NC1CCNCC11806.3Standard polar33892256
N-MononitrosopiperazineO=NC1CCNCC11051.9Standard non polar33892256
N-MononitrosopiperazineO=NC1CCNCC11121.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Mononitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCC(N=O)CC11370.8Semi standard non polar33892256
N-Mononitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCC(N=O)CC11254.3Standard non polar33892256
N-Mononitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCC(N=O)CC11882.4Standard polar33892256
N-Mononitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N=O)CC11622.3Semi standard non polar33892256
N-Mononitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N=O)CC11504.8Standard non polar33892256
N-Mononitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC(N=O)CC12109.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Mononitrosopiperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3b6cc7ea1a16490f7d0a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Mononitrosopiperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Mononitrosopiperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 10V, Positive-QTOFsplash10-014i-1900000000-f60651c1bd8a0d8b32ed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 20V, Positive-QTOFsplash10-0159-9700000000-74ac7b182624f61f6e702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 40V, Positive-QTOFsplash10-000t-9000000000-8c581369258df4ba15f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 10V, Negative-QTOFsplash10-03di-1900000000-473a94f06bf48f0971892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 20V, Negative-QTOFsplash10-03di-4900000000-0d05df0e017416e7c1b12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 40V, Negative-QTOFsplash10-00kb-9100000000-39fb9c376dff226119da2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 10V, Negative-QTOFsplash10-01ot-9700000000-515447b856998395e3a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 20V, Negative-QTOFsplash10-03dj-9800000000-4d8a95bfe05b0bc061f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 40V, Negative-QTOFsplash10-0006-9000000000-691d8e3b9199f3cb65422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 10V, Positive-QTOFsplash10-014i-4900000000-68cdf716e92879fe2e7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 20V, Positive-QTOFsplash10-00l2-9200000000-cc94be7282c5f31504332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Mononitrosopiperazine 40V, Positive-QTOFsplash10-05al-9000000000-fab3a3b6e1473406754e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53864161
PDB IDNot Available
ChEBI IDNot Available
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