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Showing metabocard for 4-(Trifluoromethyl)benzoic acid (HMDB0246315)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:20:34 UTC
Update Date2021-09-26 22:55:19 UTC
HMDB IDHMDB0246315
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Trifluoromethyl)benzoic acid
Description4-(Trifluoromethyl)benzoic acid, also known as p-carboxybenzotrifluoride or a,a,a-trifluoro-p-toluate, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 4-(Trifluoromethyl)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(trifluoromethyl)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Trifluoromethyl)benzoic 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 HMDB0246315 (4-(Trifluoromethyl)benzoic acid)


  Mrv1652309112101202D          

 13 13  0  0  0  0            999 V2000
    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
    0.7145    1.2375    0.0000 C   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
   -0.0000    2.4750    0.0000 O   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
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
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3D MOL for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

HMDB0246315
     RDKit          3D
4-(Trifluoromethyl)benzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3315   -1.3567   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.2539   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.8280    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.1460   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0400    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.1492    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.0426   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    0.0660   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.0772    1.1559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1845   -0.8118 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.0884   -0.7803 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.1210   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.2360   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.9831    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.9300    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.0740    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.9945   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -2.1778   -0.6198 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 12 17  1  0
 13 18  1  0
M  END
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3D SDF for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)


  Mrv1652309112101202D          

 13 13  0  0  0  0            999 V2000
    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
    0.7145    1.2375    0.0000 C   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
   -0.0000    2.4750    0.0000 O   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
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246315

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

> <INCHI_KEY>
SWKPKONEIZGROQ-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O2

> <MOLECULAR_WEIGHT>
190.121

> <EXACT_MASS>
190.02416389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.461777551702543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)benzoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.5086772056666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.048705404865522

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
39.2879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-trifluoromethylbenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

HMDB0246315
     RDKit          3D
4-(Trifluoromethyl)benzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3315   -1.3567   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.2539   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.8280    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.1460   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0400    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.1492    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.0426   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    0.0660   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.0772    1.1559 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    1.1845   -0.8118 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.0884   -0.7803 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.1210   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.2360   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.9831    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.9300    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.0740    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -1.9945   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -2.1778   -0.6198 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
 12 17  1  0
 13 18  1  0
M  END
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PDB for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   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   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

COMPND    HMDB0246315
HETATM    1  O1  UNL     1       3.332  -1.357  -0.293  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.798  -0.254  -0.011  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.570   0.828   0.325  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.373  -0.146  -0.029  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.714   1.040   0.269  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.665   1.149   0.229  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.440   0.043  -0.123  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.922   0.066  -0.161  1.00  0.00           C  
HETATM    9  F1  UNL     1      -3.354   0.077   1.156  1.00  0.00           F  
HETATM   10  F2  UNL     1      -3.424   1.184  -0.812  1.00  0.00           F  
HETATM   11  F3  UNL     1      -3.375  -1.088  -0.780  1.00  0.00           F  
HETATM   12  C7  UNL     1      -0.765  -1.121  -0.415  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.597  -1.236  -0.375  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.766   0.983   1.324  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.246   1.930   0.530  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.205   2.074   0.462  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.362  -1.995  -0.677  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.115  -2.178  -0.620  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   12
CONECT    8    9   10   11
CONECT   12   13   13   17
CONECT   13   18
END
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SMILES for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

OC(=O)C1=CC=C(C=C1)C(F)(F)F
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INCHI for HMDB0246315 (4-(Trifluoromethyl)benzoic acid)

InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha,alpha,alpha-Trifluoro-p-toluic acidChEBI
p-CarboxybenzotrifluorideChEBI
p-Trifluoroformylbenzoic acidChEBI
p-Trifluoromethylbenzoic acidChEBI
a,a,a-Trifluoro-p-toluateGenerator
a,a,a-Trifluoro-p-toluic acidGenerator
alpha,alpha,alpha-Trifluoro-p-toluateGenerator
Α,α,α-trifluoro-p-toluateGenerator
Α,α,α-trifluoro-p-toluic acidGenerator
p-TrifluoroformylbenzoateGenerator
p-TrifluoromethylbenzoateGenerator
4-(Trifluoromethyl)benzoateGenerator
4-TFMBAHMDB
Para-(trifluoromethyl)benzoic acidHMDB
Chemical FormulaC8H5F3O2
Average Molecular Weight190.121
Monoisotopic Molecular Weight190.02416389
IUPAC Name4-(trifluoromethyl)benzoic acid
Traditional Name4-trifluoromethylbenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChI KeySWKPKONEIZGROQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organohalogen compound
  • Organofluoride
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.56ALOGPS
logP2.51ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.29 m³·mol⁻¹ChemAxon
Polarizability14.46 ųChemAxon
Number of Rings1ChemAxon
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]+141.42330932474
DeepCCS[M-H]-139.02830932474
DeepCCS[M-2H]-173.76830932474
DeepCCS[M+Na]+148.08930932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-132.732859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Trifluoromethyl)benzoic acidOC(=O)C1=CC=C(C=C1)C(F)(F)F1785.5Standard polar33892256
4-(Trifluoromethyl)benzoic acidOC(=O)C1=CC=C(C=C1)C(F)(F)F1149.3Standard non polar33892256
4-(Trifluoromethyl)benzoic acidOC(=O)C1=CC=C(C=C1)C(F)(F)F1210.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Trifluoromethyl)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1900000000-0ca9fa4d7ed331d8b96c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Trifluoromethyl)benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Trifluoromethyl)benzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Trifluoromethyl)benzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 10V, Positive-QTOFsplash10-006x-0900000000-fde5b16673a73e0753ee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 20V, Positive-QTOFsplash10-00di-0900000000-1043ca8510b15f95343c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 40V, Positive-QTOFsplash10-0hc1-7900000000-c263034a126fa85c07772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 10V, Negative-QTOFsplash10-000i-0900000000-eeed7dd2f6164779f2782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 20V, Negative-QTOFsplash10-000b-0900000000-c5826116976aa44ffb572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Trifluoromethyl)benzoic acid 40V, Negative-QTOFsplash10-0002-0900000000-88621b5b816c1d94daca2021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 300 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, 400 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, 500 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 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 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 NMR1H NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID9572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9966
PDB IDNot Available
ChEBI ID60696
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048121
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 ]