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Showing metabocard for Fluoro-beta-alanine (HMDB0252366)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:06 UTC
Update Date2021-09-26 23:04:53 UTC
HMDB IDHMDB0252366
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoro-beta-alanine
DescriptionFluoro-beta-alanine belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Fluoro-beta-alanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoro-beta-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoro-beta-alanine 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 HMDB0252366 (Fluoro-beta-alanine)


  Mrv1652309112112152D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0252366 (Fluoro-beta-alanine)

HMDB0252366
     RDKit          3D
Fluoro-beta-alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.9030    0.0052   -1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.2344   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.0939   -0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -0.8731    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.1556    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.6746   -0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.5951   -0.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    1.0526   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.6509   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -1.3688    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.3491    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.9602    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -0.0608   -1.0548 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
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0252366 (Fluoro-beta-alanine)


  Mrv1652309112112152D          

  7  6  0  0  0  0            999 V2000
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252366

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCNF

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FNO2/c4-5-2-1-3(6)7/h5H,1-2H2,(H,6,7)

> <INCHI_KEY>
LASFZUMWPDIASP-UHFFFAOYSA-N

> <FORMULA>
C3H6FNO2

> <MOLECULAR_WEIGHT>
107.084

> <EXACT_MASS>
107.0382566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.695929419131426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(fluoroamino)propanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.32401720533333345

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160089872498999

> <JCHEM_PKA_STRONGEST_BASIC>
1.8622482707672225

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
31.896900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(fluoroamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252366 (Fluoro-beta-alanine)

HMDB0252366
     RDKit          3D
Fluoro-beta-alanine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.9030    0.0052   -1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -0.2344   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    0.0939   -0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -0.8731    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.1556    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.6746   -0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.5951   -0.1000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    1.0526   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.6509   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -1.3688    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -0.3491    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.9602    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -0.0608   -1.0548 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
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0252366 (Fluoro-beta-alanine)

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       3.644   2.104   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  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    4  F   UNK     0      -0.357   1.334   0.000  0.00  0.00           F+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252366 (Fluoro-beta-alanine)

COMPND    HMDB0252366
HETATM    1  O1  UNL     1      -0.903   0.005  -1.858  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.220  -0.234  -0.662  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.475   0.094  -0.164  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.260  -0.873   0.251  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.755   0.156   0.759  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.430   0.675  -0.424  1.00  0.00           N  
HETATM    7  F1  UNL     1       2.358   1.595  -0.100  1.00  0.00           F  
HETATM    8  H1  UNL     1      -2.793   1.053  -0.331  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.362  -1.651  -0.274  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.728  -1.369   1.106  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.471  -0.349   1.441  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.249   0.960   1.311  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.754  -0.061  -1.055  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7   13
END
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SMILES for HMDB0252366 (Fluoro-beta-alanine)

OC(=O)CCNF
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INCHI for HMDB0252366 (Fluoro-beta-alanine)

InChI=1S/C3H6FNO2/c4-5-2-1-3(6)7/h5H,1-2H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Fluoro-b-alanineGenerator
Fluoro-β-alanineGenerator
3-(Fluoroamino)propanoateHMDB
Chemical FormulaC3H6FNO2
Average Molecular Weight107.084
Monoisotopic Molecular Weight107.0382566
IUPAC Name3-(fluoroamino)propanoic acid
Traditional Name3-(fluoroamino)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCNF
InChI Identifier
InChI=1S/C3H6FNO2/c4-5-2-1-3(6)7/h5H,1-2H2,(H,6,7)
InChI KeyLASFZUMWPDIASP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.62ALOGPS
logP-0.32ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.9 m³·mol⁻¹ChemAxon
Polarizability8.7 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]+120.02530932474
DeepCCS[M-H]-117.88130932474
DeepCCS[M-2H]-153.6930932474
DeepCCS[M+Na]+128.42530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6265 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.22 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid481.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid63.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid259.2 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 Acid240.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)719.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid547.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid656.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate648.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA400.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water325.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fluoro-beta-alanineOC(=O)CCNF1934.3Standard polar33892256
Fluoro-beta-alanineOC(=O)CCNF928.5Standard non polar33892256
Fluoro-beta-alanineOC(=O)CCNF990.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fluoro-beta-alanine,2TMS,isomer #1C[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C1224.0Semi standard non polar33892256
Fluoro-beta-alanine,2TMS,isomer #1C[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C1179.3Standard non polar33892256
Fluoro-beta-alanine,2TMS,isomer #1C[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C1178.9Standard polar33892256
Fluoro-beta-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C(C)(C)C1622.3Semi standard non polar33892256
Fluoro-beta-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C(C)(C)C1593.7Standard non polar33892256
Fluoro-beta-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCN(F)[Si](C)(C)C(C)(C)C1505.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p2-9000000000-1e101336dcb5fe4317e52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoro-beta-alanine 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 - Fluoro-beta-alanine 10V, Positive-QTOFsplash10-052f-9500000000-5fcfa0640f97b59f05072021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoro-beta-alanine 20V, Positive-QTOFsplash10-0002-9000000000-af568c97d5c74c4261c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoro-beta-alanine 40V, Positive-QTOFsplash10-0002-9000000000-52c278e5f6e7b36167592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoro-beta-alanine 10V, Negative-QTOFsplash10-000i-9200000000-0f40e103d1eb1c1c6ac82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoro-beta-alanine 20V, Negative-QTOFsplash10-000i-9000000000-3d701ec99fe021ab87842021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoro-beta-alanine 40V, Negative-QTOFsplash10-014l-9000000000-67313bddf196463d51522021-10-12Wishart 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 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 ID11531370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22665129
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 ]