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Showing metabocard for 4-Fluorocyclohexane-1-carboxylic acid (HMDB0246426)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:26:49 UTC
Update Date2021-09-26 22:55:30 UTC
HMDB IDHMDB0246426
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Fluorocyclohexane-1-carboxylic acid
Description4-fluorocyclohexane-1-carboxylic acid, also known as 4-fluorocc6cooh, belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom. Based on a literature review very few articles have been published on 4-fluorocyclohexane-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-fluorocyclohexane-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Fluorocyclohexane-1-carboxylic 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 HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)


  Mrv1652309112101272D          

 10 10  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 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  END
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3D MOL for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)

HMDB0246426
     RDKit          3D
4-Fluorocyclohexane-1-carboxylic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.7602   -0.3086    1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.2676    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.3701   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -0.1165    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.3074   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.9513   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.0709    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.3759    1.5111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    1.3637    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.1117   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.2105   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0088    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.5452   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1573    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.5492   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.8209   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.2678   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    2.0484    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.8502   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.8548   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    2.0008    0.0325 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)


  Mrv1652309112101272D          

 10 10  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 F   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  END
> <DATABASE_ID>
HMDB0246426

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCC(F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)

> <INCHI_KEY>
IUMDEBKXOXPBEX-UHFFFAOYSA-N

> <FORMULA>
C7H11FO2

> <MOLECULAR_WEIGHT>
146.161

> <EXACT_MASS>
146.074307757

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.127986121080719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-fluorocyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.3945297503333332

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.564846995273712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.8233

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorocyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)

HMDB0246426
     RDKit          3D
4-Fluorocyclohexane-1-carboxylic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.7602   -0.3086    1.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -0.2676    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.3701   -0.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -0.1165    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.3074   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.9513   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.0709    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -0.3759    1.5111 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    1.3637    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.1117   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.2105   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0088    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.5452   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1573    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.5492   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -1.8209   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.2678   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    2.0484    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.8502   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.8548   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    2.0008    0.0325 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic 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  F   UNK     0       1.334  -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                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)

COMPND    HMDB0246426
HETATM    1  O1  UNL     1       2.760  -0.309   1.732  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.187  -0.268   0.618  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.988  -0.370  -0.510  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.726  -0.116   0.559  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.081  -1.307  -0.154  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.277  -0.951  -0.708  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.925   0.071   0.224  1.00  0.00           C  
HETATM    8  F1  UNL     1      -1.935  -0.376   1.511  1.00  0.00           F  
HETATM    9  C6  UNL     1      -1.151   1.364   0.045  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.318   1.112  -0.226  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.821   0.211  -0.630  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.329  -0.009   1.586  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.761  -1.545  -1.013  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.027  -2.157   0.531  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.248  -0.549  -1.726  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.968  -1.821  -0.721  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.975   0.268  -0.071  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.283   2.048   0.911  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.551   1.850  -0.893  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.462   0.855  -1.308  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.907   2.001   0.033  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   10   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    9   10   18   19
CONECT   10   20   21
END
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SMILES for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)

OC(=O)C1CCC(F)CC1
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INCHI for HMDB0246426 (4-Fluorocyclohexane-1-carboxylic acid)

InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Fluorocyclohexane-1-carboxylateGenerator
4-FluorocC6coohMeSH
4-Fluorocyclohexanecarboxylic acidMeSH
Chemical FormulaC7H11FO2
Average Molecular Weight146.161
Monoisotopic Molecular Weight146.074307757
IUPAC Name4-fluorocyclohexane-1-carboxylic acid
Traditional Name4-fluorocyclohexane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCC(F)CC1
InChI Identifier
InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)
InChI KeyIUMDEBKXOXPBEX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassCyclohexyl halides
Direct ParentCyclohexyl halides
Alternative Parents
Substituents
  • Cyclohexyl halide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Carbonyl group
  • Alkyl fluoride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP1.13ALOGPS
logP1.39ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability14.13 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]+130.80730932474
DeepCCS[M-H]-127.03430932474
DeepCCS[M-2H]-164.17130932474
DeepCCS[M+Na]+139.58230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Fluorocyclohexane-1-carboxylic acidOC(=O)C1CCC(F)CC12069.5Standard polar33892256
4-Fluorocyclohexane-1-carboxylic acidOC(=O)C1CCC(F)CC11104.8Standard non polar33892256
4-Fluorocyclohexane-1-carboxylic acidOC(=O)C1CCC(F)CC11186.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-9200000000-ba7cbf543d6491cb70a02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Fluorocyclohexane-1-carboxylic 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-Fluorocyclohexane-1-carboxylic acid 10V, Positive-QTOFsplash10-0f6t-0900000000-ee9f777f868ce2dbc4642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid 20V, Positive-QTOFsplash10-0ufs-4900000000-06746759fd0c7bc57aad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid 40V, Positive-QTOFsplash10-0k92-9200000000-2fa5390ac17c1ac68ce52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid 10V, Negative-QTOFsplash10-0002-0900000000-23a80d4f5279b56b35252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid 20V, Negative-QTOFsplash10-0002-3900000000-9493b1222c7b2e1ebff22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Fluorocyclohexane-1-carboxylic acid 40V, Negative-QTOFsplash10-0006-9100000000-103b6f4867831b9b6e462021-10-12Wishart 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 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 ID10172465
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11999998
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 ]