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Showing metabocard for 5-Chlorosalicylic acid (HMDB0246765)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:46:44 UTC
Update Date2021-09-26 22:56:03 UTC
HMDB IDHMDB0246765
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Chlorosalicylic acid
Description5-Chlorosalicylic acid, also known as 5 CSA or 2-hydroxy-5-chlorobenzoate, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review a significant number of articles have been published on 5-Chlorosalicylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-chlorosalicylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Chlorosalicylic acid 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 HMDB0246765 (5-Chlorosalicylic acid)


  Mrv1572004191603212D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -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    0.8250    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0246765 (5-Chlorosalicylic acid)

HMDB0246765
     RDKit          3D
5-Chlorosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6187   -2.3633   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.0755   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.5277   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.3834   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.1231   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.5430    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -1.5187    0.1447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    0.8242    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5792    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.9700    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.8022   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.8947    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.1979   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.2987    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.6598    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.4933   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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3D SDF for HMDB0246765 (5-Chlorosalicylic acid)


  Mrv1572004191603212D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -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    0.8250    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246765

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

> <INCHI_KEY>
NKBASRXWGAGQDP-UHFFFAOYSA-N

> <FORMULA>
C7H5ClO3

> <MOLECULAR_WEIGHT>
172.56

> <EXACT_MASS>
171.9927217

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.077604395936472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5813080786666665

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.576839480807337

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.589020061347929

> <JCHEM_PKA_STRONGEST_BASIC>
-6.591164851513356

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.0999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chlorosalicylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246765 (5-Chlorosalicylic acid)

HMDB0246765
     RDKit          3D
5-Chlorosalicylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6187   -2.3633   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.0755   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.5277   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.3834   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.1231   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.5430    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -1.5187    0.1447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    0.8242    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.5792    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.9700    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.8022   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.8947    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.1979   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.2987    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.6598    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.4933   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  3 12  1  0
  5 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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PDB for HMDB0246765 (5-Chlorosalicylic acid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    8                                                  
CONECT    5    3    6    7                                                  
CONECT    6    2    5    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246765 (5-Chlorosalicylic acid)

COMPND    HMDB0246765
HETATM    1  O1  UNL     1      -1.619  -2.363  -0.416  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.668  -1.076  -0.301  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.915  -0.528  -0.368  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.404  -0.383  -0.117  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.793  -1.123  -0.072  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.026  -0.543   0.099  1.00  0.00           C  
HETATM    7 CL1  UNL     1       3.471  -1.519   0.145  1.00  0.00          CL  
HETATM    8  C5  UNL     1       2.125   0.824   0.235  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.988   1.579   0.198  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.280   0.970   0.021  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.374   1.802  -0.005  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.686  -0.895   0.209  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.714  -2.198  -0.180  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.093   1.299   0.371  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.026   2.660   0.302  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.291   1.493  -0.121  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   10
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    8    9   14
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   16
END
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SMILES for HMDB0246765 (5-Chlorosalicylic acid)

OC(=O)C1=C(O)C=CC(Cl)=C1
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INCHI for HMDB0246765 (5-Chlorosalicylic acid)

InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-5-chlorobenzoic acidChEBI
5 CSAChEBI
5-Chloro-2-hydroxybenzoic acidChEBI
2-Hydroxy-5-chlorobenzoateGenerator
5-Chloro-2-hydroxybenzoateGenerator
5-ChlorosalicylateGenerator
Chemical FormulaC7H5ClO3
Average Molecular Weight172.56
Monoisotopic Molecular Weight171.9927217
IUPAC Name5-chloro-2-hydroxybenzoic acid
Traditional Name5-chlorosalicylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C=CC(Cl)=C1
InChI Identifier
InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChI KeyNKBASRXWGAGQDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Halobenzoic acid
  • 3-halobenzoic acid
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Salicylic acid
  • Benzoic acid
  • 4-chlorophenol
  • Benzoyl
  • 4-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.65ALOGPS
logP2.58ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.59ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability15.08 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]+134.79530932474
DeepCCS[M-H]-131.11130932474
DeepCCS[M-2H]-168.80330932474
DeepCCS[M+Na]+144.34130932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-129.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Chlorosalicylic acidOC(=O)C1=C(O)C=CC(Cl)=C12704.0Standard polar33892256
5-Chlorosalicylic acidOC(=O)C1=C(O)C=CC(Cl)=C11474.0Standard non polar33892256
5-Chlorosalicylic acidOC(=O)C1=C(O)C=CC(Cl)=C11497.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-2900000000-733c53d21cdd4eae6e1d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Chlorosalicylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 10V, Positive-QTOFsplash10-00di-0900000000-2000c49ce9a7b64d929a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 20V, Positive-QTOFsplash10-0uk9-0900000000-6fc901ebd7f49de584b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 40V, Positive-QTOFsplash10-0udi-3900000000-981e189f27d16e774ea72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 10V, Negative-QTOFsplash10-00fr-0900000000-91923a8332c74f6ca9ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 20V, Negative-QTOFsplash10-004i-0900000000-6f447cfec287ab816b562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 40V, Negative-QTOFsplash10-004i-4900000000-577b16271ae5061b20852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 10V, Positive-QTOFsplash10-0udi-0900000000-dd25b0fe0ca8aa76bf5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 20V, Positive-QTOFsplash10-0udi-0900000000-aa7c6587a54378232fac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 40V, Positive-QTOFsplash10-0fb9-0900000000-731ff7d5fcd7919d093e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 10V, Negative-QTOFsplash10-00di-0900000000-675cdc9a7cd89ca3f0192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 20V, Negative-QTOFsplash10-004i-0900000000-9a5ea2ea217cefd1f3102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Chlorosalicylic acid 40V, Negative-QTOFsplash10-001j-9100000000-1604785c26bc20f47eef2021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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 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 ID9075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9447
PDB IDNot Available
ChEBI ID420128
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1209891
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 ]