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Showing metabocard for 2-Hydroxypurine (HMDB0245165)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:15:50 UTC
Update Date2021-09-26 22:53:28 UTC
HMDB IDHMDB0245165
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxypurine
Description2-Hydroxypurine belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 2-Hydroxypurine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxypurine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxypurine 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 HMDB0245165 (2-Hydroxypurine)


  Mrv1652306141622442D          

 10 11  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245165 (2-Hydroxypurine)

HMDB0245165
     RDKit          3D
2-Hydroxypurine
 14 15  0  0  0  0  0  0  0  0999 V2000
    3.2864   -0.8019   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.4008   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.8935   -0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.3686   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.4615    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    0.5686    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.6586    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.5372    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -0.8723   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.2983   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.7842    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.4150    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.4960    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8500    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0245165 (2-Hydroxypurine)


  Mrv1652306141622442D          

 10 11  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245165

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC=C2NC=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
CRIZPXKICGBNKG-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.114

> <EXACT_MASS>
136.038510765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.960588871100976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purin-2-ol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.03621889366666671

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.093129017404035

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.852345005472504

> <JCHEM_PKA_STRONGEST_BASIC>
2.4971113714672657

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
35.1325

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7H-purin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245165 (2-Hydroxypurine)

HMDB0245165
     RDKit          3D
2-Hydroxypurine
 14 15  0  0  0  0  0  0  0  0999 V2000
    3.2864   -0.8019   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.4008   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    0.8935   -0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.3686   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.4615    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    0.5686    0.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.6586    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -1.5372    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -0.8723   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -1.2983   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.7842    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.4150    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.4960    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.8500    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  9  5  1  0
  1 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0245165 (2-Hydroxypurine)

HEADER    PROTEIN                                 14-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUN-16         0                                  
HETATM    1  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0245165 (2-Hydroxypurine)

COMPND    HMDB0245165
HETATM    1  O1  UNL     1       3.286  -0.802  -0.618  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.980  -0.401  -0.390  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.682   0.894  -0.245  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.465   1.369  -0.026  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.586   0.462   0.062  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.907   0.569   0.269  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.452  -0.659   0.256  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.459  -1.537   0.039  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.283  -0.872  -0.087  1.00  0.00           C  
HETATM   10  N4  UNL     1       0.985  -1.298  -0.310  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.968  -0.784   0.146  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.209   2.415   0.094  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.371   1.496   0.410  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.518  -0.850   0.401  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6    9
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10   10
END
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SMILES for HMDB0245165 (2-Hydroxypurine)

OC1=NC=C2NC=NC2=N1
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INCHI for HMDB0245165 (2-Hydroxypurine)

InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-OxopurineHMDB
Chemical FormulaC5H4N4O
Average Molecular Weight136.114
Monoisotopic Molecular Weight136.038510765
IUPAC Name7H-purin-2-ol
Traditional Name7H-purin-2-ol
CAS Registry NumberNot Available
SMILES
OC1=NC=C2NC=NC2=N1
InChI Identifier
InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)
InChI KeyCRIZPXKICGBNKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentPurinones
Alternative Parents
Substituents
  • Purinone
  • Pyrimidone
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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-0.31ALOGPS
logP0.036ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)9.85ChemAxon
pKa (Strongest Basic)2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.13 m³·mol⁻¹ChemAxon
Polarizability11.96 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+H]+120.71230932474
DeepCCS[M-H]-117.09730932474
DeepCCS[M-2H]-154.49930932474
DeepCCS[M+Na]+129.45730932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-123.232859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxypurineOC1=NC=C2NC=NC2=N12343.2Standard polar33892256
2-HydroxypurineOC1=NC=C2NC=NC2=N11821.6Standard non polar33892256
2-HydroxypurineOC1=NC=C2NC=NC2=N11691.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C1853.2Semi standard non polar33892256
2-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C1787.3Standard non polar33892256
2-Hydroxypurine,2TMS,isomer #1C[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C2287.1Standard polar33892256
2-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2261.2Semi standard non polar33892256
2-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2220.2Standard non polar33892256
2-Hydroxypurine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NC=C2C(=N1)N=CN2[Si](C)(C)C(C)(C)C2436.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-6900000000-1e24311807adaae337bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxypurine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 10V, Positive-QTOFsplash10-000i-0900000000-b2e36fb98660834d7d242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 20V, Positive-QTOFsplash10-000i-1900000000-1db6be3de80a1e99d9072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 40V, Positive-QTOFsplash10-067i-9200000000-2779d2bbfe9275c8cbcb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 10V, Negative-QTOFsplash10-000i-0900000000-ef2ef0da4f7d7d7f36352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 20V, Negative-QTOFsplash10-052r-0900000000-f0167ad4ea61a6c1c65a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxypurine 40V, Negative-QTOFsplash10-0006-9200000000-82c79dca132b1aea614d2021-10-12Wishart 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 ID67861
KEGG Compound IDNot Available
BioCyc IDCPD-9023
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75323
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 ]