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Showing metabocard for 2-Methylbenzimidazole (HMDB0245225)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:19:02 UTC
Update Date2021-09-26 22:53:34 UTC
HMDB IDHMDB0245225
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylbenzimidazole
Description2-Methylbenzimidazole, also known as 2-MBIA, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review a significant number of articles have been published on 2-Methylbenzimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylbenzimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylbenzimidazole 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 HMDB0245225 (2-Methylbenzimidazole)


  Mrv1652304272018292D          

 10 11  0  0  0  0            999 V2000
   -2.4327    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245225 (2-Methylbenzimidazole)

HMDB0245225
     RDKit          3D
2-Methylbenzimidazole
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.2486    0.1713   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.1833   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    1.2064   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7732   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.4043   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.7182   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.6222    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -1.2393    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.5674    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.8922    0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    1.0233   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.7530   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2480    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    2.4466   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    1.2007   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -1.1797    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.2707    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.8512    0.5618 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0245225 (2-Methylbenzimidazole)


  Mrv1652304272018292D          

 10 11  0  0  0  0            999 V2000
   -2.4327    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245225

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
LDZYRENCLPUXAX-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.166

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.628669417977415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3825687296666664

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701291281649468

> <JCHEM_PKA_STRONGEST_BASIC>
6.327537869531319

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
39.4092

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenaimidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245225 (2-Methylbenzimidazole)

HMDB0245225
     RDKit          3D
2-Methylbenzimidazole
 18 19  0  0  0  0  0  0  0  0999 V2000
    3.2486    0.1713   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.1833   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    1.2064   -0.3547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.7732   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.4043   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.7182   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.6222    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -1.2393    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.5674    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.8922    0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    1.0233   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.7530   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    0.2480    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    2.4466   -0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    1.2007   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -1.1797    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -2.2707    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -1.8512    0.5618 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0245225 (2-Methylbenzimidazole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -4.541   2.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.800   2.478   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -3.046   0.320   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7   10                                                  
CONECT    9    6    7                                                       
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0245225 (2-Methylbenzimidazole)

COMPND    HMDB0245225
HETATM    1  C1  UNL     1       3.249   0.171  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.766   0.183  -0.046  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.925   1.206  -0.355  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.346   0.773  -0.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.560   1.404  -0.420  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.743   0.718  -0.218  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.678  -0.622   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.461  -1.239   0.372  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.280  -0.567   0.173  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.021  -0.892   0.274  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.653   1.023  -0.651  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.663  -0.753  -0.504  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.683   0.248   0.963  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.535   2.447  -0.732  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.693   1.201  -0.364  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.568  -1.180   0.349  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.428  -2.271   0.681  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.331  -1.851   0.562  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   18
END
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SMILES for HMDB0245225 (2-Methylbenzimidazole)

CC1=NC2=CC=CC=C2N1
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INCHI for HMDB0245225 (2-Methylbenzimidazole)

InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-1H-benzimidazoleHMDB
2-MBIAHMDB
Chemical FormulaC8H8N2
Average Molecular Weight132.166
Monoisotopic Molecular Weight132.068748266
IUPAC Name2-methyl-1H-1,3-benzodiazole
Traditional Name2-methylbenaimidazole
CAS Registry NumberNot Available
SMILES
CC1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
InChI KeyLDZYRENCLPUXAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.74ALOGPS
logP1.38ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)6.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.41 m³·mol⁻¹ChemAxon
Polarizability14.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+123.60730932474
DeepCCS[M-H]-119.90330932474
DeepCCS[M-2H]-157.18130932474
DeepCCS[M+Na]+132.26230932474
AllCCS[M+H]+126.432859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-128.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylbenzimidazoleCC1=NC2=CC=CC=C2N12223.1Standard polar33892256
2-MethylbenzimidazoleCC1=NC2=CC=CC=C2N11513.8Standard non polar33892256
2-MethylbenzimidazoleCC1=NC2=CC=CC=C2N11478.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylbenzimidazole,1TMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C1608.7Semi standard non polar33892256
2-Methylbenzimidazole,1TMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C1452.9Standard non polar33892256
2-Methylbenzimidazole,1TMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C1881.6Standard polar33892256
2-Methylbenzimidazole,1TBDMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C1835.9Semi standard non polar33892256
2-Methylbenzimidazole,1TBDMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C1664.6Standard non polar33892256
2-Methylbenzimidazole,1TBDMS,isomer #1CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C1978.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzimidazole GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-7de4dade12792cd6857a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzimidazole 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 - 2-Methylbenzimidazole 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 10V, Positive-QTOFsplash10-001i-0900000000-ccaafacb3cf306c2544d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 20V, Positive-QTOFsplash10-001i-0900000000-7e924c94bc634998ba772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 40V, Positive-QTOFsplash10-0aor-7900000000-95c6aa5a371f9bb8ee5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 10V, Negative-QTOFsplash10-001i-0900000000-546ff4527c4c3d89ff232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 20V, Negative-QTOFsplash10-001i-0900000000-546ff4527c4c3d89ff232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzimidazole 40V, Negative-QTOFsplash10-003r-0900000000-10e87b8f2383b5de273d2021-10-12Wishart 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 ID11489
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11984
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 ]