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Showing metabocard for Benzo[d]isoxazol-3-ol (HMDB0249006)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:28:11 UTC
Update Date2021-09-26 22:59:36 UTC
HMDB IDHMDB0249006
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzo[d]isoxazol-3-ol
Descriptionbenzo[d]isoxazol-3-ol belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety. Based on a literature review very few articles have been published on benzo[d]isoxazol-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo[d]isoxazol-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo[d]isoxazol-3-ol 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 HMDB0249006 (Benzo[d]isoxazol-3-ol)


  Mrv1652309112105282D          

 10 11  0  0  0  0            999 V2000
    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 C   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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
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3D MOL for HMDB0249006 (Benzo[d]isoxazol-3-ol)

HMDB0249006
     RDKit          3D
Benzo[d]isoxazol-3-ol
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3847   -1.8938   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.7865   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.3850   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.3212    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.8398    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.4090    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.6601    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.6793   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.2564   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.5000   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.5682   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    2.4583    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    1.0899    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.3084   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -2.3071   -0.4669 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0249006 (Benzo[d]isoxazol-3-ol)


  Mrv1652309112105282D          

 10 11  0  0  0  0            999 V2000
    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 C   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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249006

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NOC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
QLDQYRDCPNBPII-UHFFFAOYSA-N

> <FORMULA>
C7H5NO2

> <MOLECULAR_WEIGHT>
135.122

> <EXACT_MASS>
135.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.472246266133357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,2-benzoxazol-3-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.8833777383333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.228126544782414

> <JCHEM_PKA_STRONGEST_BASIC>
-5.171331827209844

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
35.102900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,2-benzoxazol-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249006 (Benzo[d]isoxazol-3-ol)

HMDB0249006
     RDKit          3D
Benzo[d]isoxazol-3-ol
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3847   -1.8938   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.7865   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.3850   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.3212    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.8398    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.4090    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.6601    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.6793   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.2564   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.5000   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.5682   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    2.4583    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    1.0899    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -1.3084   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -2.3071   -0.4669 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0249006 (Benzo[d]isoxazol-3-ol)

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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0249006 (Benzo[d]isoxazol-3-ol)

COMPND    HMDB0249006
HETATM    1  O1  UNL     1       2.385  -1.894  -0.539  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.847  -0.787  -0.272  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.471   0.385  -0.055  1.00  0.00           N  
HETATM    4  O2  UNL     1       1.610   1.321   0.194  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.373   0.840   0.160  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.870   1.409   0.351  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.016   0.660   0.254  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.889  -0.679  -0.041  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.643  -1.256  -0.234  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.504  -0.500  -0.135  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.506   0.568  -0.073  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.988   2.458   0.583  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.013   1.090   0.402  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.764  -1.308  -0.127  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.514  -2.307  -0.467  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9   14
CONECT    9   10   10   15
END
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SMILES for HMDB0249006 (Benzo[d]isoxazol-3-ol)

O=C1NOC2=CC=CC=C12
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INCHI for HMDB0249006 (Benzo[d]isoxazol-3-ol)

InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-1,2-benzisoxazoleMeSH
Chemical FormulaC7H5NO2
Average Molecular Weight135.122
Monoisotopic Molecular Weight135.032028405
IUPAC Name2,3-dihydro-1,2-benzoxazol-3-one
Traditional Name2H-1,2-benzoxazol-3-one
CAS Registry NumberNot Available
SMILES
O=C1NOC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChI KeyQLDQYRDCPNBPII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzisoxazoles
Sub ClassBenzisoxazolones
Direct ParentBenzisoxazolones
Alternative Parents
Substituents
  • Benzisoxazolone
  • Benzenoid
  • Azole
  • Isoxazole
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0.79ALOGPS
logP0.88ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.1 m³·mol⁻¹ChemAxon
Polarizability12.47 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]-158.19930932474
DeepCCS[M+Na]+133.16930932474
AllCCS[M+H]+126.332859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-123.232859911
AllCCS[M+HCOO]-124.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzo[d]isoxazol-3-olO=C1NOC2=CC=CC=C122356.9Standard polar33892256
Benzo[d]isoxazol-3-olO=C1NOC2=CC=CC=C121286.4Standard non polar33892256
Benzo[d]isoxazol-3-olO=C1NOC2=CC=CC=C121436.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzo[d]isoxazol-3-ol,1TMS,isomer #1C[Si](C)(C)N1OC2=CC=CC=C2C1=O1561.3Semi standard non polar33892256
Benzo[d]isoxazol-3-ol,1TMS,isomer #1C[Si](C)(C)N1OC2=CC=CC=C2C1=O1591.8Standard non polar33892256
Benzo[d]isoxazol-3-ol,1TMS,isomer #1C[Si](C)(C)N1OC2=CC=CC=C2C1=O1856.4Standard polar33892256
Benzo[d]isoxazol-3-ol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1OC2=CC=CC=C2C1=O1825.5Semi standard non polar33892256
Benzo[d]isoxazol-3-ol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1OC2=CC=CC=C2C1=O1793.8Standard non polar33892256
Benzo[d]isoxazol-3-ol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1OC2=CC=CC=C2C1=O1986.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[d]isoxazol-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-1900000000-8f74e94e28541782f9b62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzo[d]isoxazol-3-ol 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 - Benzo[d]isoxazol-3-ol 10V, Negative-QTOFsplash10-001i-0900000000-dfaff11718b97e70ed952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[d]isoxazol-3-ol 20V, Negative-QTOFsplash10-001i-0900000000-dfaff11718b97e70ed952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[d]isoxazol-3-ol 40V, Negative-QTOFsplash10-001i-0900000000-dfaff11718b97e70ed952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[d]isoxazol-3-ol 10V, Positive-QTOFsplash10-000i-0900000000-e2e7d043b3ca335bfaf02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[d]isoxazol-3-ol 20V, Positive-QTOFsplash10-0a4r-0900000000-bfacbdb34fe19acc844a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzo[d]isoxazol-3-ol 40V, Positive-QTOFsplash10-114i-9400000000-de0071cb1d6a475344062021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID182761
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound210830
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 ]