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Showing metabocard for 2,3-Dihydroxybutanoic acid (HMDB0245394)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:28:07 UTC
Update Date2021-09-26 22:53:50 UTC
HMDB IDHMDB0245394
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dihydroxybutanoic acid
Description2,3-Dihydroxybutanoic acid, also known as 4-deoxy-erythronic acid, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2,3-Dihydroxybutanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2,3-Dihydroxybutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydroxybutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydroxybutanoic 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 HMDB0245394 (2,3-Dihydroxybutanoic acid)


  Mrv1652309112100282D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245394 (2,3-Dihydroxybutanoic acid)

HMDB0245394
     RDKit          3D
2,3-Dihydroxybutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5291    0.5896    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -0.2898   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.2019   -1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.1972   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.6330   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.0480    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6829    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.8097    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.2632    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    1.6493    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.4220    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -1.3206    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.0258   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    1.2559   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.2405   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.5870    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0245394 (2,3-Dihydroxybutanoic acid)


  Mrv1652309112100282D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245394

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)

> <INCHI_KEY>
LOUGYXZSURQALL-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.104

> <EXACT_MASS>
120.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.725450466235637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.10216446

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.296398808965975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6336046018399046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1229185806545976

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
24.802300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245394 (2,3-Dihydroxybutanoic acid)

HMDB0245394
     RDKit          3D
2,3-Dihydroxybutanoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5291    0.5896    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -0.2898   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.2019   -1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.1972   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.6330   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.0480    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    0.6829    1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.8097    0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.2632    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    1.6493    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.4220    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -1.3206    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.0258   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    1.2559   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319   -0.2405   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.5870    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0245394 (2,3-Dihydroxybutanoic 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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245394 (2,3-Dihydroxybutanoic acid)

COMPND    HMDB0245394
HETATM    1  C1  UNL     1      -1.529   0.590   0.763  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.804  -0.290  -0.242  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.496  -0.202  -1.437  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.618   0.197  -0.468  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.175  -0.633  -1.434  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.392   0.048   0.766  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.123   0.683   1.835  1.00  0.00           O  
HETATM    8  O4  UNL     1       2.474  -0.810   0.825  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.608   0.263   0.718  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.511   1.649   0.440  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.200   0.422   1.792  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.798  -1.321   0.097  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.913  -1.026  -1.731  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.591   1.256  -0.834  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.132  -0.240  -2.322  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.353  -0.587   1.230  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13
CONECT    4    5    6   14
CONECT    5   15
CONECT    6    7    7    8
CONECT    8   16
END
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SMILES for HMDB0245394 (2,3-Dihydroxybutanoic acid)

CC(O)C(O)C(O)=O
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INCHI for HMDB0245394 (2,3-Dihydroxybutanoic acid)

InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Deoxy-erythronic acidChEBI
4-Deoxy-erythronateGenerator
2,3-DihydroxybutanoateGenerator
Chemical FormulaC4H8O4
Average Molecular Weight120.104
Monoisotopic Molecular Weight120.042258738
IUPAC Name2,3-dihydroxybutanoic acid
Traditional Name2,3-dihydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(O)C(O)=O
InChI Identifier
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)
InChI KeyLOUGYXZSURQALL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Sugar acid
  • Monosaccharide
  • Hydroxy acid
  • Alpha-hydroxy acid
  • Fatty acid
  • Secondary alcohol
  • 1,2-diol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • 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-1.2ALOGPS
logP-1.1ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.8 m³·mol⁻¹ChemAxon
Polarizability10.73 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]+125.3430932474
DeepCCS[M-H]-122.54130932474
DeepCCS[M-2H]-158.93930932474
DeepCCS[M+Na]+133.60730932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+126.532859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.732859911
AllCCS[M-H]-122.132859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-128.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydroxybutanoic acidCC(O)C(O)C(O)=O2567.4Standard polar33892256
2,3-Dihydroxybutanoic acidCC(O)C(O)C(O)=O1082.7Standard non polar33892256
2,3-Dihydroxybutanoic acidCC(O)C(O)C(O)=O1111.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9000000000-4f8b3914e68986e2fc762021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydroxybutanoic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 10V, Positive-QTOFsplash10-0002-9200000000-794a2a36a438372a84c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 20V, Positive-QTOFsplash10-0a4j-9000000000-1db4f99bbccdd36ec8b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 40V, Positive-QTOFsplash10-0002-9000000000-488ae4d8cef018c0dfe12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 10V, Negative-QTOFsplash10-00or-9800000000-2fbe96770b983d31a58d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 20V, Negative-QTOFsplash10-004l-9000000000-a0881fec62969be92bad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydroxybutanoic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-16140d690957c073bf982021-10-12Wishart 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 IDC00052587
Chemspider ID219301
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound250402
PDB IDNot Available
ChEBI ID86347
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 ]