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Showing metabocard for 2-dehydropantoate (HMDB0304068)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:53:11 UTC
Update Date2021-09-24 06:53:11 UTC
HMDB IDHMDB0304068
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-dehydropantoate
Description2-dehydropantoic acid, also known as ketopantoate, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-dehydropantoic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-dehydropantoic acid can be found in a number of food items such as radish (variety), red algae, cherimoya, and avocado, which makes 2-dehydropantoic acid a potential biomarker for the consumption of these food products. 2-dehydropantoic acid exists in E.coli (prokaryote) and yeast (eukaryote).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304068 (2-dehydropantoate)


  Mrv0541 02231217112D          

 10  9  0  0  0  0            999 V2000
    1.6500    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
    0.5230    0.3020    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    1.1270    0.0000 C   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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for HMDB0304068 (2-dehydropantoate)

HMDB0304068
     RDKit          3D
2-dehydropantoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6665    1.2184   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.2481    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    1.0061    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.9180    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.5934   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.1781    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.0406    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8300   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.0760   -2.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.2018   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7644   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.6344   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    1.9542   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.3294    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.4166    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.8233    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.6737    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.5497    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.4608   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9539   -0.2143 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0304068 (2-dehydropantoate)


  Mrv0541 02231217112D          

 10  9  0  0  0  0            999 V2000
    1.6500    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
    0.5230    0.3020    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    1.1270    0.0000 C   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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304068

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

> <INCHI_KEY>
PKVVTUWHANFMQC-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.833096792405735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,3-dimethyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.5846392240000005

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980989916536032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245393682919492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.820508568337858

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketopantoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304068 (2-dehydropantoate)

HMDB0304068
     RDKit          3D
2-dehydropantoate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6665    1.2184   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.2481    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080    1.0061    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.9180    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.5934   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.1781    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    0.0406    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -0.8300   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -1.0760   -2.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.2018   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.7644   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.6344   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    1.9542   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.3294    2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.4166    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.8233    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.6737    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.5497    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -1.4608   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -0.9539   -0.2143 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0304068 (2-dehydropantoate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       3.080   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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   0.564   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  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0304068 (2-dehydropantoate)

COMPND    HMDB0304068
HETATM    1  C1  UNL     1      -0.667   1.218  -0.804  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.229   0.248   0.272  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.408   1.006   1.598  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.194  -0.918   0.256  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.234  -1.593  -0.955  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.164  -0.178   0.143  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.935   0.041   1.131  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.751  -0.830  -1.010  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.073  -1.076  -2.035  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.083  -1.202  -1.016  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.545   1.764  -0.403  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.043   0.634  -1.683  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.099   1.954  -1.065  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.213   0.329   2.439  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.427   1.417   1.566  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.318   1.823   1.607  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.836  -1.674   1.011  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.215  -0.550   0.553  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.097  -1.461  -1.390  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.683  -0.954  -0.214  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    6
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for HMDB0304068 (2-dehydropantoate)

CC(C)(CO)C(=O)C(O)=O
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INCHI for HMDB0304068 (2-dehydropantoate)

InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ketopantoic acidChEBI
KetopantoateGenerator
2-Dehydropantoic acidGenerator
2-DehydropantoateChEBI, Generator
Chemical FormulaC6H10O4
Average Molecular Weight146.1412
Monoisotopic Molecular Weight146.057908808
IUPAC Name4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
Traditional Nameketopantoic acid
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
InChI KeyPKVVTUWHANFMQC-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
  • Branched fatty acid
  • Hydroxy fatty acid
  • Short-chain keto acid
  • Methyl-branched fatty acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-0.35ALOGPS
logP0.58ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.47 m³·mol⁻¹ChemAxon
Polarizability13.83 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
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.61932859911
AllCCS[M+Na]+137.37832859911
AllCCS[M+NH4]+136.30932859911
AllCCS[M-H]-129.01832859911
AllCCS[M+Na-2H]-131.38532859911
AllCCS[M+HCOO]-134.03132859911
DeepCCS[M+H]+128.86930932474
DeepCCS[M-H]-125.23230932474
DeepCCS[M-2H]-162.61230932474
DeepCCS[M+Na]+137.70530932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-dehydropantoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9300000000-21671ab14de5342f11852016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 10V, Positive-QTOFsplash10-0fba-1900000000-65021b449e2495c028852015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 20V, Positive-QTOFsplash10-0fk9-9600000000-094d64c5b115d0ef1bb62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 40V, Positive-QTOFsplash10-00dl-9100000000-e52d8a1685278ec9f7b62015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 10V, Negative-QTOFsplash10-0f6t-1900000000-f912860fc8aba37cf9802015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 20V, Negative-QTOFsplash10-0gi1-7900000000-cd2194ab1aec775efa092015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 40V, Negative-QTOFsplash10-01b9-9100000000-e74573027b9636f2c9222015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 10V, Positive-QTOFsplash10-004r-4900000000-473fb2fde1bc77d59c762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 20V, Positive-QTOFsplash10-05fr-9000000000-874b2513b4eef1599bed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 40V, Positive-QTOFsplash10-052f-9000000000-07d66309a39c6a4c42a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 10V, Negative-QTOFsplash10-0002-2900000000-3ee21bf40b0c9d2e5c442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 20V, Negative-QTOFsplash10-01ba-9200000000-442c33f9de33eb4f24d02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-dehydropantoate 40V, Negative-QTOFsplash10-00xr-9000000000-6b2df4e05ef546297ed72021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDB03795
Phenol Explorer Compound IDNot Available
FooDB IDFDB030332
KNApSAcK IDC00007477
Chemspider ID37
KEGG Compound IDC00966
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17094
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 ReferencesNot Available