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Showing metabocard for 1-Cyclohexene-1-carboxylic acid (HMDB0243852)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:04:36 UTC
Update Date2021-09-26 22:51:10 UTC
HMDB IDHMDB0243852
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Cyclohexene-1-carboxylic acid
Description1-Cyclohexene-1-carboxylic acid, also known as cyclohex-1-enecarboxylate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review a significant number of articles have been published on 1-Cyclohexene-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-cyclohexene-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Cyclohexene-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 HMDB0243852 (1-Cyclohexene-1-carboxylic acid)


  Mrv1652309102123042D          

  9  9  0  0  0  0            999 V2000
    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
    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    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

HMDB0243852
     RDKit          3D
1-Cyclohexene-1-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8911   -1.2804   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.2101    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.7562    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.0342   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.1742    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.3501   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    0.1090   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -1.1673   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.0333   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.4380    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.9465    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.7422   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.1503    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.1012    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.0953   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.9222   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.6063    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.6974   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.9802   -0.6968 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
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)


  Mrv1652309102123042D          

  9  9  0  0  0  0            999 V2000
    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
    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    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243852

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)

> <INCHI_KEY>
NMEZJSDUZQOPFE-UHFFFAOYSA-N

> <FORMULA>
C7H10O2

> <MOLECULAR_WEIGHT>
126.155

> <EXACT_MASS>
126.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.414728206028707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.740544204

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845265716828189

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.721799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexenecarboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

HMDB0243852
     RDKit          3D
1-Cyclohexene-1-carboxylic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8911   -1.2804   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -0.2101    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    0.7562    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.0342   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    1.1742    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.3501   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    0.1090   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -1.1673   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.0333   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.4380    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    1.9465    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    1.7422   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.1503    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.1012    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.0953   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.9222   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.6063    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.6974   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -1.9802   -0.6968 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
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   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
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

COMPND    HMDB0243852
HETATM    1  O1  UNL     1       2.891  -1.280  -0.006  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.322  -0.210   0.284  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.067   0.756   0.952  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.938   0.034  -0.054  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.314   1.174   0.249  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.111   1.350  -0.133  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.935   0.109  -0.043  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.172  -1.167  -0.095  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.181  -1.033  -0.770  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.627   0.438   1.739  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.836   1.946   0.759  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.193   1.742  -1.189  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.574   2.150   0.492  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.524   0.101   0.921  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.710   0.095  -0.851  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.744  -1.922  -0.662  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.993  -1.606   0.916  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.071  -0.697  -1.812  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.709  -1.980  -0.697  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7   12   13
CONECT    7    8   14   15
CONECT    8    9   16   17
CONECT    9   18   19
END
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SMILES for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

OC(=O)C1=CCCCC1
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INCHI for HMDB0243852 (1-Cyclohexene-1-carboxylic acid)

InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cyclohex-1-enecarboxylic acidKegg
Cyclohex-1-enecarboxylateGenerator
1-Cyclohexene-1-carboxylateGenerator
1-Cyclohexenecarboxylic acidHMDB
1-Cyclohexenecarboxylic acid, ion (1-)-isomerHMDB
Chemical FormulaC7H10O2
Average Molecular Weight126.155
Monoisotopic Molecular Weight126.068079562
IUPAC Namecyclohex-1-ene-1-carboxylic acid
Traditional Name1-cyclohexenecarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CCCCC1
InChI Identifier
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
InChI KeyNMEZJSDUZQOPFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP1.65ALOGPS
logP1.74ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.72 m³·mol⁻¹ChemAxon
Polarizability13.41 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]+132.37930932474
DeepCCS[M-H]-129.86830932474
DeepCCS[M-2H]-165.69730932474
DeepCCS[M+Na]+140.84830932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-126.432859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Cyclohexene-1-carboxylic acidOC(=O)C1=CCCCC12087.5Standard polar33892256
1-Cyclohexene-1-carboxylic acidOC(=O)C1=CCCCC11088.7Standard non polar33892256
1-Cyclohexene-1-carboxylic acidOC(=O)C1=CCCCC11204.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclohexene-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9200000000-3ac91bf3fb571c2cb1972021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclohexene-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclohexene-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Cyclohexene-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 - 1-Cyclohexene-1-carboxylic acid 10V, Positive-QTOFsplash10-056r-2900000000-e7e1f6a303f2f762f7ef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclohexene-1-carboxylic acid 20V, Positive-QTOFsplash10-053r-9200000000-8919897e7f5d50ca150b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclohexene-1-carboxylic acid 40V, Positive-QTOFsplash10-0kcr-9000000000-f9fa9cebffc0c306cf0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclohexene-1-carboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-751ea2d0c404cb070f022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclohexene-1-carboxylic acid 20V, Negative-QTOFsplash10-001i-9600000000-22cbeae086bc8f50fa4f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Cyclohexene-1-carboxylic acid 40V, Negative-QTOFsplash10-000x-9000000000-a2232f8845225dd2c0572021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDC00000336
Chemspider ID62677
KEGG Compound IDC12101
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69470
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 ]