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Showing metabocard for N-Hydroxybenzamide (HMDB0255153)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:43:43 UTC
Update Date2021-09-26 23:09:44 UTC
HMDB IDHMDB0255153
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Hydroxybenzamide
DescriptionBenzhydroxamic Acid, also known as benzhydroxamate, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Benzhydroxamic Acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxybenzamide 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 HMDB0255153 (N-Hydroxybenzamide)


  Mrv0541 02231215492D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0255153 (N-Hydroxybenzamide)

HMDB0255153
     RDKit          3D
N-Hydroxybenzamide
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0083   -1.6322   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.4381   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.5864   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.3736   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.2226   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -1.2966   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.1856    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.0887    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.1823    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.0391   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.5654   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.0736    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -2.2967   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -2.0309    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    0.2242    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    2.1824    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.9342   -0.0607 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0255153 (N-Hydroxybenzamide)


  Mrv0541 02231215492D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255153

> <DATABASE_NAME>
hmdb

> <SMILES>
ONC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)

> <INCHI_KEY>
VDEUYMSGMPQMIK-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.330714380304267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxybenzamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.820704383

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.594964089546416

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65089522522492

> <JCHEM_PKA_STRONGEST_BASIC>
-5.138278079937229

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
36.900999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzhydroxamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255153 (N-Hydroxybenzamide)

HMDB0255153
     RDKit          3D
N-Hydroxybenzamide
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0083   -1.6322   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -0.4381   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.5864   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.3736   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349   -0.2226   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -1.2966   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.1856    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.0887    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.1823    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.0391   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.5654   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.0736    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -2.2967   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -2.0309    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    0.2242    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    2.1824    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.9342   -0.0607 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0255153 (N-Hydroxybenzamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0255153 (N-Hydroxybenzamide)

COMPND    HMDB0255153
HETATM    1  O1  UNL     1      -2.008  -1.632  -0.122  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.553  -0.438  -0.107  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.524   0.586  -0.146  1.00  0.00           N  
HETATM    4  O2  UNL     1      -3.849   0.374  -0.196  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.135  -0.223  -0.054  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.736  -1.297  -0.018  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.089  -1.186   0.033  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.633   0.089   0.051  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.789   1.182   0.016  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.409   1.039  -0.036  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.190   1.565  -0.135  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.200  -0.074   0.625  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.312  -2.297  -0.032  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.760  -2.031   0.060  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.714   0.224   0.091  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.212   2.182   0.030  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.196   1.934  -0.061  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   11
CONECT    4   12
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   17
END
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SMILES for HMDB0255153 (N-Hydroxybenzamide)

ONC(=O)C1=CC=CC=C1
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INCHI for HMDB0255153 (N-Hydroxybenzamide)

InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BenzhydroxamateGenerator
N-HydroxybenzamideChEMBL
Benzoyl hydroxamic acidChEMBL
Benzoyl hydroxamateGenerator
Benzohydroxamic acidMeSH
Benzhydroxamic acid, monopotassium saltMeSH
Benzhydroxamic acid, monosodium saltMeSH
Benzhydroxamic acid, calcium salt (2:1)MeSH
Benzhydroxamic acidMeSH
N-HydroxybenzenecarboximidateGenerator
Chemical FormulaC7H7NO2
Average Molecular Weight137.136
Monoisotopic Molecular Weight137.047678473
IUPAC NameN-hydroxybenzamide
Traditional Namebenzhydroxamic acid
CAS Registry NumberNot Available
SMILES
ONC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
InChI KeyVDEUYMSGMPQMIK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Benzoic acid or derivatives
  • Benzoyl
  • Hydroxamic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP0.17ALOGPS
logP0.82ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.9 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings1ChemAxon
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]+126.01830932474
DeepCCS[M-H]-122.65130932474
DeepCCS[M-2H]-159.78130932474
DeepCCS[M+Na]+135.06130932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-129.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-HydroxybenzamideONC(=O)C1=CC=CC=C12129.5Standard polar33892256
N-HydroxybenzamideONC(=O)C1=CC=CC=C11480.3Standard non polar33892256
N-HydroxybenzamideONC(=O)C1=CC=CC=C11412.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Hydroxybenzamide,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CC=C11464.8Semi standard non polar33892256
N-Hydroxybenzamide,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CC=C11474.2Standard non polar33892256
N-Hydroxybenzamide,1TMS,isomer #1C[Si](C)(C)N(O)C(=O)C1=CC=CC=C11916.7Standard polar33892256
N-Hydroxybenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C11694.7Semi standard non polar33892256
N-Hydroxybenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C11651.3Standard non polar33892256
N-Hydroxybenzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C12052.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxybenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-70a2beb6261fa0e693b62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Hydroxybenzamide 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 - N-Hydroxybenzamide 15V, Negative-QTOFsplash10-0006-9000000000-9b90743c050de05380b82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Hydroxybenzamide 30V, Negative-QTOFsplash10-0006-9000000000-dedf4bb4ae8995cc867e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Hydroxybenzamide 60V, Negative-QTOFsplash10-0006-9000000000-307d4e92a005fa9b3dca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Hydroxybenzamide 45V, Negative-QTOFsplash10-0006-9000000000-fa1f8f0f472ff063e5f72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Hydroxybenzamide 90V, Negative-QTOFsplash10-0006-9000000000-d031f13cbcf4bec1ec092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Hydroxybenzamide 75V, Negative-QTOFsplash10-0006-9000000000-123ed6f0f4679b9938dd2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 10V, Positive-QTOFsplash10-000i-0900000000-407445c5e8eea6046c792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 20V, Positive-QTOFsplash10-0a4i-2900000000-87651d08fbf7fb32b97a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 40V, Positive-QTOFsplash10-0kdi-9300000000-29597bdf85a20add3eca2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 10V, Negative-QTOFsplash10-000i-0900000000-43f6706fb6b81cd3d4942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 20V, Negative-QTOFsplash10-052r-5900000000-363b30c4a22b0eadb73b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Hydroxybenzamide 40V, Negative-QTOFsplash10-0a6r-9100000000-9f9f4fb8d1f40694d2862016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDDB01924
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10313
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 ]