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Showing metabocard for 6-Fluoromevalonate (HMDB0247063)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:04:48 UTC
Update Date2021-09-26 22:56:31 UTC
HMDB IDHMDB0247063
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Fluoromevalonate
Description6-Fluoromevalonate, also known as 6-FMVA, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on 6-Fluoromevalonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-fluoromevalonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Fluoromevalonate 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 HMDB0247063 (6-Fluoromevalonate)


  Mrv1652309112102052D          

 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 O   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 O   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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0247063 (6-Fluoromevalonate)

HMDB0247063
     RDKit          3D
6-Fluoromevalonate
 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0359    2.5993   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.5939   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    1.1600    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -0.2997    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.7001    1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.1960   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.0340   -1.2960 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.4332    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.1450   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.8814   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.7173    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    1.4038   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1226    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -2.2432   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.0366   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -1.4892    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.2355    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.1710    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.0625   -0.7715 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  6 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 HMDB0247063 (6-Fluoromevalonate)


  Mrv1652309112102052D          

 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 O   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 O   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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247063

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(CF)CCOC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2

> <INCHI_KEY>
DPPMVKMESJJAJZ-UHFFFAOYSA-N

> <FORMULA>
C6H9FO3

> <MOLECULAR_WEIGHT>
148.133

> <EXACT_MASS>
148.053572313

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.823493592084827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(fluoromethyl)-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.5847266266666665

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.394539325119364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.50102849919279

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
30.8708

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(fluoromethyl)-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247063 (6-Fluoromevalonate)

HMDB0247063
     RDKit          3D
6-Fluoromevalonate
 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0359    2.5993   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    1.5939   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    1.1600    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -0.2997    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.7001    1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.1960   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.0340   -1.2960 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.4332    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.1450   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.8814   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.7173    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    1.4038   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.1226    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -2.2432   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -1.0366   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -1.4892    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417    0.2355    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.1710    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.0625   -0.7715 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  6 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 HMDB0247063 (6-Fluoromevalonate)

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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   1.540   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  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0      -0.928   3.723   0.000  0.00  0.00           F+0
HETATM   10  O   UNK     0       2.057   3.670   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8   10                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0247063 (6-Fluoromevalonate)

COMPND    HMDB0247063
HETATM    1  O1  UNL     1       0.036   2.599  -1.613  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.226   1.594  -0.888  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.774   1.160   0.101  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.580  -0.300   0.411  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.449  -0.700   1.423  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.734  -1.196  -0.782  1.00  0.00           C  
HETATM    7  F1  UNL     1      -2.027  -1.034  -1.296  1.00  0.00           F  
HETATM    8  C5  UNL     1       0.833  -0.433   0.946  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.812  -0.145  -0.160  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.391   0.881  -1.018  1.00  0.00           O  
HETATM   11  H1  UNL     1      -0.580   1.717   1.043  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.812   1.404  -0.192  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.259  -0.123   1.397  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.697  -2.243  -0.417  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.005  -1.037  -1.562  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.926  -1.489   1.303  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.942   0.236   1.805  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.801   0.171   0.268  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.940  -1.063  -0.771  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5    6    8
CONECT    5   13
CONECT    6    7   14   15
CONECT    8    9   16   17
CONECT    9   10   18   19
END
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SMILES for HMDB0247063 (6-Fluoromevalonate)

OC1(CF)CCOC(=O)C1
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INCHI for HMDB0247063 (6-Fluoromevalonate)

InChI=1S/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Fluoromevalonic acidGenerator
6-FMVAMeSH
6-FluoromevalonolactoneMeSH
Chemical FormulaC6H9FO3
Average Molecular Weight148.133
Monoisotopic Molecular Weight148.053572313
IUPAC Name4-(fluoromethyl)-4-hydroxyoxan-2-one
Traditional Name4-(fluoromethyl)-4-hydroxyoxan-2-one
CAS Registry NumberNot Available
SMILES
OC1(CF)CCOC(=O)C1
InChI Identifier
InChI=1S/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2
InChI KeyDPPMVKMESJJAJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta valerolactone
  • Delta_valerolactone
  • Oxane
  • Tertiary alcohol
  • Carboxylic acid ester
  • Fluorohydrin
  • Halohydrin
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organofluoride
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.48ALOGPS
logP-0.58ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)13.39ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.87 m³·mol⁻¹ChemAxon
Polarizability12.82 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]+129.99230932474
DeepCCS[M-H]-126.92430932474
DeepCCS[M-2H]-163.91630932474
DeepCCS[M+Na]+138.93830932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-FluoromevalonateOC1(CF)CCOC(=O)C12023.1Standard polar33892256
6-FluoromevalonateOC1(CF)CCOC(=O)C11151.8Standard non polar33892256
6-FluoromevalonateOC1(CF)CCOC(=O)C11330.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Fluoromevalonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-21b8a250685650377c692021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Fluoromevalonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Fluoromevalonate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Fluoromevalonate 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 - 6-Fluoromevalonate 10V, Positive-QTOFsplash10-000t-0900000000-5feb250cdef5cb3f21b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Fluoromevalonate 20V, Positive-QTOFsplash10-001v-9700000000-5b2d9a1e2238a2d744292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Fluoromevalonate 40V, Positive-QTOFsplash10-000l-9200000000-35013d6856cf28ef1afc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Fluoromevalonate 10V, Negative-QTOFsplash10-0002-0900000000-dc269c1924704359be6a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Fluoromevalonate 20V, Negative-QTOFsplash10-014i-9000000000-292905fbf11dc3acf1402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Fluoromevalonate 40V, Negative-QTOFsplash10-0006-9100000000-0c1d47eb14a7b32e91432021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR1H NMR Spectrum (1D, 200 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, 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 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 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 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 ID106499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119214
PDB IDNot Available
ChEBI ID125368
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 ]