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Showing metabocard for 2-Amino-3-fluoropropanoic acid (HMDB0244980)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:05:51 UTC
Update Date2021-09-26 22:53:07 UTC
HMDB IDHMDB0244980
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-3-fluoropropanoic acid
Description2-Amino-3-fluoropropanoic acid, also known as 3-fluoro-D-alanine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 2-Amino-3-fluoropropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-3-fluoropropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-3-fluoropropanoic 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 HMDB0244980 (2-Amino-3-fluoropropanoic acid)


  Mrv1652309112100062D          

  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
    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
    0.8250   -1.4289    0.0000 N   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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0244980 (2-Amino-3-fluoropropanoic acid)

HMDB0244980
     RDKit          3D
2-Amino-3-fluoropropanoic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0417    1.4055    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    0.2061   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.4842   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.8293    0.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.7143   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -1.8376   -0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.4282    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    2.0369    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.7305    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.4752   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.3898   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.1793   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.3501    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0244980 (2-Amino-3-fluoropropanoic acid)


  Mrv1652309112100062D          

  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
    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
    0.8250   -1.4289    0.0000 N   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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244980

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)

> <INCHI_KEY>
UYTSRQMXRROFPU-UHFFFAOYSA-N

> <FORMULA>
C3H6FNO2

> <MOLECULAR_WEIGHT>
107.084

> <EXACT_MASS>
107.0382566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.623957042628813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-fluoropropanoic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-2.994348978969065

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9548055307196868

> <JCHEM_PKA_STRONGEST_BASIC>
8.281362934146179

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
20.3489

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-fluoropropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244980 (2-Amino-3-fluoropropanoic acid)

HMDB0244980
     RDKit          3D
2-Amino-3-fluoropropanoic acid
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.0417    1.4055    0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097    0.2061   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.4842   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.8293    0.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -0.7143   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -1.8376   -0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -0.4282    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    2.0369    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.7305    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.4752   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.3898   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.1793   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -0.3501    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0244980 (2-Amino-3-fluoropropanoic 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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+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    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0244980 (2-Amino-3-fluoropropanoic acid)

COMPND    HMDB0245871
HETATM    1  N1  UNL     1      -1.087   0.813  -0.393  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.342  -0.070   0.441  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.020  -1.368  -0.314  1.00  0.00           C  
HETATM    4  F1  UNL     1      -1.188  -1.995  -0.696  1.00  0.00           F  
HETATM    5  C3  UNL     1       0.950   0.566   0.770  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.755  -0.048   1.495  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.296   1.814   0.302  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.811   1.367   0.060  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.266   0.493  -1.348  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.911  -0.293   1.348  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.604  -2.032   0.293  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.522  -1.117  -1.250  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.498   1.870  -0.710  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    5   10
CONECT    3    4   11   12
CONECT    5    6    6    7
CONECT    7   13
END
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SMILES for HMDB0244980 (2-Amino-3-fluoropropanoic acid)

NC(CF)C(O)=O
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INCHI for HMDB0244980 (2-Amino-3-fluoropropanoic acid)

InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-fluoropropanoateGenerator
3-Fluoro-D-alanineHMDB
3-FluoroalanineHMDB
3-Fluoroalanine, (D-ala)-isomerHMDB
3-Fluoroalanine, (DL-ala)-isomerHMDB
3-Fluoroalanine, (L-ala)-isomerHMDB
beta-FluoroalanineHMDB
Chemical FormulaC3H6FNO2
Average Molecular Weight107.084
Monoisotopic Molecular Weight107.0382566
IUPAC Name2-amino-3-fluoropropanoic acid
Traditional Name2-amino-3-fluoropropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CF)C(O)=O
InChI Identifier
InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
InChI KeyUYTSRQMXRROFPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl fluoride
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-3.1ALOGPS
logP-3ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)1.95ChemAxon
pKa (Strongest Basic)8.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.35 m³·mol⁻¹ChemAxon
Polarizability8.62 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]+129.18930932474
DeepCCS[M-H]-126.3930932474
DeepCCS[M-2H]-162.74330932474
DeepCCS[M+Na]+137.32830932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-130.732859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-3-fluoropropanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C1119.0Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C1144.4Standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C1187.2Standard polar33892256
2-Amino-3-fluoropropanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C1308.7Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C1192.0Standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C1356.7Standard polar33892256
2-Amino-3-fluoropropanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C)[Si](C)(C)C1340.6Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C)[Si](C)(C)C1257.7Standard non polar33892256
2-Amino-3-fluoropropanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C)[Si](C)(C)C1207.8Standard polar33892256
2-Amino-3-fluoropropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CF)C(=O)O1324.7Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CF)C(=O)O1227.7Standard non polar33892256
2-Amino-3-fluoropropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CF)C(=O)O1574.0Standard polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C(C)(C)C1547.3Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C(C)(C)C1543.7Standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CF)C(=O)O[Si](C)(C)C(C)(C)C1513.9Standard polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C(C)(C)C1721.9Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C(C)(C)C1578.5Standard non polar33892256
2-Amino-3-fluoropropanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CF)C(=O)O)[Si](C)(C)C(C)(C)C1595.0Standard polar33892256
2-Amino-3-fluoropropanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1963.8Semi standard non polar33892256
2-Amino-3-fluoropropanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1890.9Standard non polar33892256
2-Amino-3-fluoropropanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CF)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1640.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9000000000-f23d77c2046f8e3a193e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-3-fluoropropanoic 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 - 2-Amino-3-fluoropropanoic acid 10V, Positive-QTOFsplash10-03di-9000000000-d64cbd2f6f87647ace932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-fluoropropanoic acid 20V, Positive-QTOFsplash10-03di-9000000000-9ef03d939481fa265edd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-fluoropropanoic acid 40V, Positive-QTOFsplash10-0002-9000000000-d41dbac27ed27c93ec362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-fluoropropanoic acid 10V, Negative-QTOFsplash10-0aor-7900000000-a7c2315f0759d3c6550a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-fluoropropanoic acid 20V, Negative-QTOFsplash10-014i-9000000000-292905fbf11dc3acf1402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-3-fluoropropanoic acid 40V, Negative-QTOFsplash10-014i-9000000000-292905fbf11dc3acf1402021-10-12Wishart 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 IDNot Available
Chemspider ID34105
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37164
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 ]