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Showing metabocard for 3-Fluoro-2-oxopropanoic acid (HMDB0252391)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:16:40 UTC
Update Date2021-09-26 23:04:56 UTC
HMDB IDHMDB0252391
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Fluoro-2-oxopropanoic acid
Description3-Fluoro-2-oxopropanoic acid, also known as 3-fluoropyruvate or fluoropyruvic acid, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Based on a literature review a significant number of articles have been published on 3-Fluoro-2-oxopropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-fluoro-2-oxopropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Fluoro-2-oxopropanoic 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 HMDB0252391 (3-Fluoro-2-oxopropanoic acid)


  Mrv1652309112112162D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)

HMDB0252391
     RDKit          3D
3-Fluoro-2-oxopropanoic acid
 10  9  0  0  0  0  0  0  0  0999 V2000
    0.9836    0.1030    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.5217    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.3218   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    0.1498   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.5670   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.7113    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.0273    1.4124 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.9642   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.6584   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.2304    0.0547 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
  4  6  1  0
  6  7  1  0
  3  8  1  0
  6  9  1  0
  6 10  1  0
M  END
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3D SDF for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)


  Mrv1652309112112162D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252391

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

> <INCHI_KEY>
CXABZTLXNODUTD-UHFFFAOYSA-N

> <FORMULA>
C3H3FO3

> <MOLECULAR_WEIGHT>
106.052

> <EXACT_MASS>
106.00662212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.400465053109487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-fluoro-2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
0.13971768133333334

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.550336926480423

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482878484039851

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
17.999799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoropyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)

HMDB0252391
     RDKit          3D
3-Fluoro-2-oxopropanoic acid
 10  9  0  0  0  0  0  0  0  0999 V2000
    0.9836    0.1030    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.5217    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.3218   -0.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    0.1498   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.5670   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -0.7113    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.0273    1.4124 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.9642   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.6584   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.2304    0.0547 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
  4  6  1  0
  6  7  1  0
  3  8  1  0
  6  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0252391 (3-Fluoro-2-oxopropanoic 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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    7  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)

COMPND    HMDB0252391
HETATM    1  O1  UNL     1       0.984   0.103   1.459  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.883   0.522   0.287  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.914   1.322  -0.179  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.277   0.150  -0.484  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.388   0.567  -1.668  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.307  -0.711   0.134  1.00  0.00           C  
HETATM    7  F1  UNL     1      -0.959  -1.027   1.412  1.00  0.00           F  
HETATM    8  H1  UNL     1       2.781   0.964  -0.545  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.324  -1.658  -0.471  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.307  -0.230   0.055  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    5    6
CONECT    6    7    9   10
END
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SMILES for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)

OC(=O)C(=O)CF
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INCHI for HMDB0252391 (3-Fluoro-2-oxopropanoic acid)

InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-FluoropyruvateChEBI
Fluoropyruvic acidChEBI
3-Fluoropyruvic acidGenerator
FluoropyruvateGenerator
3-Fluoro-2-oxopropanoateGenerator
3-Fluoropyruvate, sodium saltHMDB
3-Fluoro-2-oxopropanoic acidChEBI
Chemical FormulaC3H3FO3
Average Molecular Weight106.052
Monoisotopic Molecular Weight106.00662212
IUPAC Name3-fluoro-2-oxopropanoic acid
Traditional Namefluoropyruvic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=O)CF
InChI Identifier
InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChI KeyCXABZTLXNODUTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassAlpha-keto acids and derivatives
Direct ParentAlpha-keto acids and derivatives
Alternative Parents
Substituents
  • Alpha-keto acid
  • Alpha-haloketone
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.42ALOGPS
logP0.14ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)2.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18 m³·mol⁻¹ChemAxon
Polarizability7.4 ųChemAxon
Number of Rings0ChemAxon
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]+122.40230932474
DeepCCS[M-H]-119.59830932474
DeepCCS[M-2H]-156.21430932474
DeepCCS[M+Na]+130.97330932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-128.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.7632 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.25 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1051.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid381.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid275.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid381.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)308.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid666.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid162.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid963.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate722.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water289.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Fluoro-2-oxopropanoic acidOC(=O)C(=O)CF1632.0Standard polar33892256
3-Fluoro-2-oxopropanoic acidOC(=O)C(=O)CF1202.7Standard non polar33892256
3-Fluoro-2-oxopropanoic acidOC(=O)C(=O)CF824.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Fluoro-2-oxopropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C1092.1Semi standard non polar33892256
3-Fluoro-2-oxopropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C1079.2Standard non polar33892256
3-Fluoro-2-oxopropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C1068.7Standard polar33892256
3-Fluoro-2-oxopropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C(C)(C)C1529.6Semi standard non polar33892256
3-Fluoro-2-oxopropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C(C)(C)C1464.1Standard non polar33892256
3-Fluoro-2-oxopropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CF)O[Si](C)(C)C(C)(C)C1434.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01po-9000000000-8b63b5fbccc267c043c02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-2-oxopropanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 10V, Negative-QTOFsplash10-0udi-1900000000-2fe016445962735103872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 20V, Negative-QTOFsplash10-014l-9000000000-83ab758c5f3e2599fdfc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 40V, Negative-QTOFsplash10-07bf-9000000000-c6c13d30c63dc6c2df252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 10V, Positive-QTOFsplash10-000i-9200000000-d4fe3986ccb121cdaea32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 20V, Positive-QTOFsplash10-03di-9000000000-9119b183979c08a825e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-2-oxopropanoic acid 40V, Positive-QTOFsplash10-03e9-9000000000-f892561616b4daa37a642021-10-12Wishart 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 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 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 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 ID61263
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67946
PDB IDNot Available
ChEBI ID55521
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 ]