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Showing metabocard for 4-Hydroxy-2-oxobutanoic acid (HMDB0031204)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:36 UTC
Update Date2023-02-21 17:20:02 UTC
HMDB IDHMDB0031204
Secondary Accession Numbers
  • HMDB31204
Metabolite Identification
Common Name4-Hydroxy-2-oxobutanoic acid
Description4-Hydroxy-2-oxobutanoic acid, also known as g-hydroxy-a-ketobutyric acid, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on 4-Hydroxy-2-oxobutanoic acid.
Structure
Data?1677000002
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)


  Mrv0541 05061305482D          

  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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

HMDB0031204
     RDKit          3D
4-Hydroxy-2-oxobutanoic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.0889   -0.9103    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.1524    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.0056    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5788   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.3344   -1.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    0.5333   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.3751    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.4263    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.0298   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    0.0946   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.5656   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.4191    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.0072    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.8064    1.1827 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
  7  8  1  0
  3  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

3D SDF for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)


  Mrv0541 05061305482D          

  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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   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
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031204

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)

> <INCHI_KEY>
PUWWONYMIXRVQF-UHFFFAOYSA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.13867204829907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2-oxobutanoic acid

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-0.5143613563333335

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.817298203766416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.909263094058005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.451055381370659

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

HMDB0031204
     RDKit          3D
4-Hydroxy-2-oxobutanoic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.0889   -0.9103    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.1524    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.0056    0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5788   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.3344   -1.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    0.5333   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.3751    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.4263    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.0298   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    0.0946   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    1.5656   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -1.4191    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.0072    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.8064    1.1827 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
  7  8  1  0
  3  9  1  0
  6 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    6                                                  
CONECT    4    3    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

COMPND    HMDB0031204
HETATM    1  O1  UNL     1       1.089  -0.910   1.249  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.589  -0.152   0.392  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.987   0.006   0.344  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.802   0.579  -0.563  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.412   1.334  -1.406  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.668   0.533  -0.657  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.235  -0.375   0.376  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.653  -0.426   0.295  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.468  -0.030  -0.555  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.895   0.095  -1.676  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.079   1.566  -0.606  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.892  -1.419   0.228  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.001   0.007   1.396  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.924  -0.806   1.183  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    5    6
CONECT    6    7   10   11
CONECT    7    8   12   13
CONECT    8   14
END
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SMILES for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

OCCC(=O)C(O)=O
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INCHI for HMDB0031204 (4-Hydroxy-2-oxobutanoic acid)

InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-2-oxobutanoateGenerator
4-Hydroxy-2-oxo-butanoic acidHMDB
g-Hydroxy-a-ketobutyric acidHMDB
Chemical FormulaC4H6O4
Average Molecular Weight118.088
Monoisotopic Molecular Weight118.02660868
IUPAC Name4-hydroxy-2-oxobutanoic acid
Traditional Name4-hydroxy-2-oxobutanoic acid
CAS Registry Number22136-38-5
SMILES
OCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)
InChI KeyPUWWONYMIXRVQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Short-chain keto acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility203 g/LALOGPS
logP-1.2ALOGPS
logP-0.51ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.39 m³·mol⁻¹ChemAxon
Polarizability10.14 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
DarkChem[M+H]+123.53331661259
DarkChem[M-H]-118.21931661259
DeepCCS[M+H]+124.58230932474
DeepCCS[M-H]-121.78230932474
DeepCCS[M-2H]-158.10630932474
DeepCCS[M+Na]+132.71730932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-125.732859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-2-oxobutanoic acidOCCC(=O)C(O)=O2187.1Standard polar33892256
4-Hydroxy-2-oxobutanoic acidOCCC(=O)C(O)=O1410.3Standard non polar33892256
4-Hydroxy-2-oxobutanoic acidOCCC(=O)C(O)=O1107.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-2-oxobutanoic acid,1TMS,isomer #1C[Si](C)(C)OCCC(=O)C(=O)O1226.7Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCO1223.0Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,1TMS,isomer #3C[Si](C)(C)OC(=CCO)C(=O)O1309.9Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TMS,isomer #1C[Si](C)(C)OCCC(=O)C(=O)O[Si](C)(C)C1365.2Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TMS,isomer #2C[Si](C)(C)OCC=C(O[Si](C)(C)C)C(=O)O1431.3Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(=CCO)O[Si](C)(C)C1351.2Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,3TMS,isomer #1C[Si](C)(C)OCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1486.4Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,3TMS,isomer #1C[Si](C)(C)OCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1421.0Standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(=O)C(=O)O1507.8Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCO1471.6Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCO)C(=O)O1542.4Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1795.5Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O1885.7Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(=CCO)O[Si](C)(C)C(C)(C)C1818.5Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2097.8Semi standard non polar33892256
4-Hydroxy-2-oxobutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1980.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9100000000-d0698ba038fb5d80f8222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2-oxobutanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-006t-9710000000-69d2970585db07d452c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 10V, Positive-QTOFsplash10-0udi-5900000000-0f6e948f61492d54b2d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 20V, Positive-QTOFsplash10-0k9t-9300000000-28903bba658087b823362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-acd931ff66cf173f13d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 10V, Negative-QTOFsplash10-014i-9600000000-134036db6972db4380112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 20V, Negative-QTOFsplash10-00ds-9100000000-8bdecbb3506f8407b3322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-70fc01d526a0dea4fff22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 10V, Negative-QTOFsplash10-00xu-9300000000-c27713d5d449f82615062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 20V, Negative-QTOFsplash10-0abc-9000000000-69800db2e7337c8e0ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-d03872d32ed7236816772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 10V, Positive-QTOFsplash10-0zmm-9200000000-d0d888f695ef34dea50a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-ab2177a215acd5680e342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2-oxobutanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-b26bc7baa541a6fbbc022021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003226
KNApSAcK IDNot Available
Chemspider ID10137246
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11963036
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .