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Showing metabocard for 1H-Pyrazolo[4,3-d]pyrimidine (HMDB0244901)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:01:33 UTC
Update Date2021-09-26 22:53:00 UTC
HMDB IDHMDB0244901
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-Pyrazolo[4,3-d]pyrimidine
Description1H-Pyrazolo[4,3-d]pyrimidine belongs to the class of organic compounds known as pyrazolopyrimidines. Pyrazolopyrimidines are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position. Based on a literature review very few articles have been published on 1H-Pyrazolo[4,3-d]pyrimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-pyrazolo[4,3-d]pyrimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Pyrazolo[4,3-d]pyrimidine 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 HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)


  Mrv1652309112100012D          

  9 10  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

HMDB0244901
     RDKit          3D
1H-Pyrazolo[4,3-d]pyrimidine
 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.7820   -1.3449    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.0607   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    0.9429   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.6647   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.3833   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.6181   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.6430    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6482    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.6179    0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -2.1182    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.9758   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    2.3988   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.5507    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)


  Mrv1652309112100012D          

  9 10  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244901

> <DATABASE_NAME>
hmdb

> <SMILES>
N1N=CC2=NC=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)

> <INCHI_KEY>
APXRHPDHORGIEB-UHFFFAOYSA-N

> <FORMULA>
C5H4N4

> <MOLECULAR_WEIGHT>
120.115

> <EXACT_MASS>
120.043596145

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.781263492764504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazolo[4,3-d]pyrimidine

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.24135234599999983

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.67209819905545

> <JCHEM_PKA_STRONGEST_BASIC>
0.957773802562925

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
32.365399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazolo[4,3-d]pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

HMDB0244901
     RDKit          3D
1H-Pyrazolo[4,3-d]pyrimidine
 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.7820   -1.3449    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.0607   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    0.9429   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.6647   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.3833   -0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.6181   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -0.6430    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -0.6482    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.6179    0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -2.1182    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.9758   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    2.3988   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.5507    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   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      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.370   0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

COMPND    HMDB0244901
HETATM    1  C1  UNL     1      -1.782  -1.345   0.134  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.135  -0.061  -0.057  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.246   0.943  -0.171  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.106   0.665  -0.090  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.239   1.383  -0.156  1.00  0.00           N  
HETATM    6  N3  UNL     1       2.293   0.618  -0.017  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.856  -0.643   0.147  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.481  -0.648   0.106  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.466  -1.618   0.213  1.00  0.00           N  
HETATM   10  H1  UNL     1      -2.546  -2.118   0.220  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.517   1.976  -0.324  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.267   2.399  -0.298  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.449  -1.551   0.293  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    8
CONECT    5    6   12
CONECT    6    7    7
CONECT    7    8   13
CONECT    8    9    9
END
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SMILES for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

N1N=CC2=NC=NC=C12
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INCHI for HMDB0244901 (1H-Pyrazolo[4,3-d]pyrimidine)

InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H4N4
Average Molecular Weight120.115
Monoisotopic Molecular Weight120.043596145
IUPAC Name1H-pyrazolo[4,3-d]pyrimidine
Traditional Name1H-pyrazolo[4,3-d]pyrimidine
CAS Registry NumberNot Available
SMILES
N1N=CC2=NC=NC=C12
InChI Identifier
InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)
InChI KeyAPXRHPDHORGIEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazolopyrimidines. Pyrazolopyrimidines are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrazolopyrimidines
Sub ClassNot Available
Direct ParentPyrazolopyrimidines
Alternative Parents
Substituents
  • Pyrazolopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-0.21ALOGPS
logP-0.24ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.37 m³·mol⁻¹ChemAxon
Polarizability10.78 ųChemAxon
Number of Rings2ChemAxon
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-2H]-155.77630932474
DeepCCS[M+Na]+130.51130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-Pyrazolo[4,3-d]pyrimidineN1N=CC2=NC=NC=C121831.0Standard polar33892256
1H-Pyrazolo[4,3-d]pyrimidineN1N=CC2=NC=NC=C121438.6Standard non polar33892256
1H-Pyrazolo[4,3-d]pyrimidineN1N=CC2=NC=NC=C121399.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-Pyrazolo[4,3-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1N=CC2=NC=NC=C211459.6Semi standard non polar33892256
1H-Pyrazolo[4,3-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1N=CC2=NC=NC=C211473.0Standard non polar33892256
1H-Pyrazolo[4,3-d]pyrimidine,1TMS,isomer #1C[Si](C)(C)N1N=CC2=NC=NC=C212269.1Standard polar33892256
1H-Pyrazolo[4,3-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=NC=NC=C211742.5Semi standard non polar33892256
1H-Pyrazolo[4,3-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=NC=NC=C211677.1Standard non polar33892256
1H-Pyrazolo[4,3-d]pyrimidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=NC=NC=C212331.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9800000000-856a2b6faaf10bdb24aa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 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 - 1H-Pyrazolo[4,3-d]pyrimidine 10V, Positive-QTOFsplash10-00di-3900000000-40648447275ac1bea5812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 20V, Positive-QTOFsplash10-00di-2900000000-12f717fd2c1cceb8f1912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 40V, Positive-QTOFsplash10-01bc-9300000000-b89c08707fc1d64a919c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 10V, Negative-QTOFsplash10-014i-1900000000-b56fa8395739ae046f3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 20V, Negative-QTOFsplash10-014i-4900000000-b9ad78f8a8540894eb782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-Pyrazolo[4,3-d]pyrimidine 40V, Negative-QTOFsplash10-014i-9400000000-743bebb21be0e73602972021-10-12Wishart 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 ID10466972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21083976
PDB IDNot Available
ChEBI ID50092
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 ]