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Showing metabocard for 1-Nitrosopiperazine (HMDB0243969)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:10:34 UTC
Update Date2021-09-26 22:51:23 UTC
HMDB IDHMDB0243969
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Nitrosopiperazine
Description1-Nitrosopiperazine 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. 1-Nitrosopiperazine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitrosopiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nitrosopiperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243969 (1-Nitrosopiperazine)


  Mrv1572004221603062D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
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3D MOL for HMDB0243969 (1-Nitrosopiperazine)

HMDB0243969
     RDKit          3D
1-Nitrosopiperazine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7054   -0.7830    1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.6382    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.2877   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.2837   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.9616    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.3953    0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.3802    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.0829   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.2503   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.2993   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.5033   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.4469    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    0.6478    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    2.3150   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.7050    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    1.1704   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    1.7574   -0.1774 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
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0243969 (1-Nitrosopiperazine)


  Mrv1572004221603062D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243969

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2

> <INCHI_KEY>
CVTIZMOISGMZRJ-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O

> <MOLECULAR_WEIGHT>
115.136

> <EXACT_MASS>
115.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.343054240071327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopiperazine

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.49731453599999986

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.957561109402729

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
30.8059

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosopiperazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243969 (1-Nitrosopiperazine)

HMDB0243969
     RDKit          3D
1-Nitrosopiperazine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7054   -0.7830    1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.6382    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.2877   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.2837   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.9616    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.3953    0.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.3802    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.0829   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -1.2503   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.2993   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.5033   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.4469    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    0.6478    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    2.3150   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.7050    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    1.1704   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    1.7574   -0.1774 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
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0243969 (1-Nitrosopiperazine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    1    2                                                       
CONECT    6    7    8                                                       
CONECT    7    3    4    6                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0243969 (1-Nitrosopiperazine)

COMPND    HMDB0243969
HETATM    1  O1  UNL     1       2.705  -0.783   1.429  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.397  -0.638   0.238  1.00  0.00           N  
HETATM    3  N2  UNL     1       1.142  -0.288  -0.228  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.124  -1.284  -0.491  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.119  -0.962   0.260  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.463   0.395   0.366  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.482   1.380   0.286  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.749   1.083  -0.486  1.00  0.00           C  
HETATM    9  H1  UNL     1      -0.120  -1.250  -1.582  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.477  -2.299  -0.214  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.967  -1.503  -0.256  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.084  -1.447   1.280  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.414   0.648   0.004  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.934   2.315  -0.160  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.186   1.705   1.326  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.605   1.170  -1.596  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.571   1.757  -0.177  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7   13
CONECT    7    8   14   15
CONECT    8   16   17
END
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SMILES for HMDB0243969 (1-Nitrosopiperazine)

O=NN1CCNCC1
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INCHI for HMDB0243969 (1-Nitrosopiperazine)

InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-MononitrosopiperazineMeSH
Chemical FormulaC4H9N3O
Average Molecular Weight115.136
Monoisotopic Molecular Weight115.074561922
IUPAC Name1-nitrosopiperazine
Traditional NameN-nitrosopiperazine
CAS Registry NumberNot Available
SMILES
O=NN1CCNCC1
InChI Identifier
InChI=1S/C4H9N3O/c8-6-7-3-1-5-2-4-7/h5H,1-4H2
InChI KeyCVTIZMOISGMZRJ-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
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.49ALOGPS
logP-0.5ChemAxon
logS-0.24ALOGPS
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.7 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.81 m³·mol⁻¹ChemAxon
Polarizability11.34 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
DeepCCS[M+H]+125.95130932474
DeepCCS[M-H]-123.86330932474
DeepCCS[M-2H]-159.33830932474
DeepCCS[M+Na]+134.07330932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-125.932859911
AllCCS[M+HCOO]-128.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NitrosopiperazineO=NN1CCNCC11938.7Standard polar33892256
1-NitrosopiperazineO=NN1CCNCC11108.5Standard non polar33892256
1-NitrosopiperazineO=NN1CCNCC11213.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(N=O)CC11503.2Semi standard non polar33892256
1-Nitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(N=O)CC11285.2Standard non polar33892256
1-Nitrosopiperazine,1TMS,isomer #1C[Si](C)(C)N1CCN(N=O)CC12227.5Standard polar33892256
1-Nitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(N=O)CC11764.8Semi standard non polar33892256
1-Nitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(N=O)CC11552.1Standard non polar33892256
1-Nitrosopiperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCN(N=O)CC12469.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitrosopiperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1639ed53ca08aca51e242021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitrosopiperazine 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 - 1-Nitrosopiperazine 90V, Positive-QTOFsplash10-0a4r-9000000000-39b9c1c9537954f30cc52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Nitrosopiperazine 75V, Positive-QTOFsplash10-052r-9000000000-e78a33ceb595ce4eda222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Nitrosopiperazine 60V, Positive-QTOFsplash10-000i-9000000000-b8e3a4e5eca7ba3e10592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Nitrosopiperazine 30V, Positive-QTOFsplash10-000i-9000000000-ad275dea81462b7d08822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Nitrosopiperazine 45V, Positive-QTOFsplash10-000i-9000000000-e20d19c447013a99457a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 10V, Positive-QTOFsplash10-014i-3900000000-7c1c356637552a1784db2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 20V, Positive-QTOFsplash10-00kr-9300000000-6e9b29a47ab9ada855e22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 40V, Positive-QTOFsplash10-0006-9000000000-b6ad3bc866ee032597122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 10V, Negative-QTOFsplash10-03di-4900000000-a4ec9e6d61f4701871612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 20V, Negative-QTOFsplash10-01ot-9300000000-c719f28cd78762a224b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 40V, Negative-QTOFsplash10-057l-9000000000-128e65fb83f84a8480122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 10V, Positive-QTOFsplash10-014i-0900000000-21480b44984d105cc8d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 20V, Positive-QTOFsplash10-01b9-9500000000-04fcd9b53399c730548f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 40V, Positive-QTOFsplash10-052f-9000000000-44d2ef4593a66cc2e3ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 10V, Negative-QTOFsplash10-01ot-9700000000-d6afb85ebdc8234b0bcf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 20V, Negative-QTOFsplash10-01ot-9300000000-4105de4ee7a7c2263b8e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nitrosopiperazine 40V, Negative-QTOFsplash10-0007-9000000000-907473a7bc95f87b76972021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 Compound21845
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]