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Showing metabocard for Indazole (HMDB0244884)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:00:38 UTC
Update Date2021-09-26 22:52:58 UTC
HMDB IDHMDB0244884
Secondary Accession NumbersNone
Metabolite Identification
Common NameIndazole
DescriptionIndazole, also known as 1,2-diazaindene or 1H-benzopyrazole, belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review a significant number of articles have been published on Indazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indazole 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 HMDB0244884 (Indazole)


  Mrv1652304272018272D          

  9 10  0  0  0  0            999 V2000
    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
   -0.9646    1.3276    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
   -1.7182    0.9921    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0244884 (Indazole)

HMDB0244884
     RDKit          3D
Indazole
 15 16  0  0  0  0  0  0  0  0999 V2000
    1.8916   -0.4382   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.9315    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.5001    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.6244    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.8310    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -0.3331    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.3434   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.7456   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.2791   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.8962   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5726    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.5790    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    1.7819    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.4143   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.3706   -0.0726 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
  2 11  1  0
  3 12  1  0
  5 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0244884 (Indazole)


  Mrv1652304272018272D          

  9 10  0  0  0  0            999 V2000
    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
   -0.9646    1.3276    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
   -1.7182    0.9921    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244884

> <DATABASE_NAME>
hmdb

> <SMILES>
N1N=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

> <INCHI_KEY>
BAXOFTOLAUCFNW-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.06658598688632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indazole

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.296307688333333

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1487168137669

> <JCHEM_PKA_STRONGEST_BASIC>
1.6686715334593096

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
36.0731

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244884 (Indazole)

HMDB0244884
     RDKit          3D
Indazole
 15 16  0  0  0  0  0  0  0  0999 V2000
    1.8916   -0.4382   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.9315    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.5001    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.6244    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.8310    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -0.3331    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.3434   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.7456   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.2791   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.8962   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.5726    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.5790    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    1.7819    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.4143   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.3706   -0.0726 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
  2 11  1  0
  3 12  1  0
  5 13  1  0
  7 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0244884 (Indazole)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   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      -1.801   2.478   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.207   1.852   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -3.046   0.320   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0244884 (Indazole)

COMPND    HMDB0244884
HETATM    1  C1  UNL     1       1.892  -0.438  -0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.716   0.931   0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.464   1.500   0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.617   0.624   0.022  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.948   0.831   0.039  1.00  0.00           N  
HETATM    6  N2  UNL     1      -2.588  -0.333   0.013  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.704  -1.343  -0.022  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.460  -0.746  -0.017  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.809  -1.279  -0.042  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.887  -0.896  -0.049  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.600   1.573   0.021  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.296   2.579   0.068  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.370   1.782   0.069  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.877  -2.414  -0.050  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.902  -2.371  -0.073  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6   13
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9    9
CONECT    9   15
END
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SMILES for HMDB0244884 (Indazole)

N1N=CC2=CC=CC=C12
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INCHI for HMDB0244884 (Indazole)

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-DiazaindeneChEBI
1H-BenzopyrazoleChEBI
2-AzaindoleChEBI
IndazolesMeSH
IndazoleChEBI
Chemical FormulaC7H6N2
Average Molecular Weight118.1359
Monoisotopic Molecular Weight118.053098202
IUPAC Name1H-indazole
Traditional Nameindazole
CAS Registry NumberNot Available
SMILES
N1N=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
InChI KeyBAXOFTOLAUCFNW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrazoles
Sub ClassIndazoles
Direct ParentIndazoles
Alternative Parents
Substituents
  • Indazole
  • Benzopyrazole
  • Benzenoid
  • 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
logP1.61ALOGPS
logP1.3ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)12.15ChemAxon
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.07 m³·mol⁻¹ChemAxon
Polarizability12.07 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-2H]-155.78530932474
DeepCCS[M+Na]+130.55530932474
AllCCS[M+H]+122.732859911
AllCCS[M+H-H2O]+117.632859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.832859911
AllCCS[M-H]-119.132859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-122.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IndazoleN1N=CC2=CC=CC=C122387.1Standard polar33892256
IndazoleN1N=CC2=CC=CC=C121304.9Standard non polar33892256
IndazoleN1N=CC2=CC=CC=C121315.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Indazole,1TMS,isomer #1C[Si](C)(C)N1N=CC2=CC=CC=C211346.5Semi standard non polar33892256
Indazole,1TMS,isomer #1C[Si](C)(C)N1N=CC2=CC=CC=C211413.0Standard non polar33892256
Indazole,1TMS,isomer #1C[Si](C)(C)N1N=CC2=CC=CC=C211877.5Standard polar33892256
Indazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=CC=CC=C211618.3Semi standard non polar33892256
Indazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=CC=CC=C211607.0Standard non polar33892256
Indazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC2=CC=CC=C211955.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Indazole GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-6900000000-840cf39610cb7efed7652021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Indazole 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 - Indazole LC-ESI-QFT 8V, positive-QTOFsplash10-014i-0900000000-0e96121a7702fe31ffcf2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 35V, Positive-QTOFsplash10-014i-0900000000-be1eed7ebe72f55b7f362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 35V, Positive-QTOFsplash10-014i-0900000000-0e96121a7702fe31ffcf2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 75V, Positive-QTOFsplash10-014i-2900000000-0542e6e94699d280ca7f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 90V, Positive-QTOFsplash10-014i-5900000000-a17f59a79cd58dee212f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 65V, Positive-QTOFsplash10-0006-9000000000-f7f22c1a9159311890b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 45V, Positive-QTOFsplash10-014i-0900000000-c06883043e4d5e3efaeb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 60V, Positive-QTOFsplash10-014i-0900000000-9bd7289654daa5c207222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 105V, Positive-QTOFsplash10-014l-9700000000-8bbf3e2a1264585fc8e92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 120V, Positive-QTOFsplash10-014l-9400000000-ebf3fa8b1c4a131757612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 75V, Positive-QTOFsplash10-014i-0900000000-617c630f2de78c87d1302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 180V, Positive-QTOFsplash10-014i-9000000000-259ece698da0358837fb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 45V, Positive-QTOFsplash10-0006-9000000000-79ff95be504a5efad2642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 150V, Positive-QTOFsplash10-014l-9100000000-d37b68ad65249486c4f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Indazole 35V, Positive-QTOFsplash10-0006-9000000000-a24b21c2b33cce56e2e92021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 10V, Positive-QTOFsplash10-014i-0900000000-b264926dd01c80902ad82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 20V, Positive-QTOFsplash10-014i-0900000000-b264926dd01c80902ad82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 40V, Positive-QTOFsplash10-014i-0900000000-b264926dd01c80902ad82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 10V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 20V, Negative-QTOFsplash10-014i-0900000000-6e1aa709126082eacb982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Indazole 40V, Negative-QTOFsplash10-014i-1900000000-6fec175f6e68c590f13c2021-10-12Wishart 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 ID8866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIndazole
METLIN IDNot Available
PubChem Compound9221
PDB IDNot Available
ChEBI ID36669
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 ]