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Showing metabocard for Ethyl furoate (HMDB0059862)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:34 UTC
Update Date2023-02-21 17:29:31 UTC
HMDB IDHMDB0059862
Secondary Accession Numbers
  • HMDB59862
Metabolite Identification
Common NameEthyl furoate
DescriptionEthyl furoate, also known as ethyl furoic acid, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl furoate is a plum tasting compound. Outside of the human body, Ethyl furoate has been detected, but not quantified in, milk (cow). This could make ethyl furoate a potential biomarker for the consumption of these foods. These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Structure
Data?1677000571
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059862 (Ethyl furoate)


  Mrv1652307171819462D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0059862 (Ethyl furoate)

HMDB0059862
     RDKit          3D
Ethyl furoate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.4497    0.6423    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -0.1814   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.2111   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.4930   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4364   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.1586   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.7804   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.1729    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.8218    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7847    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.6679    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.1348    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.7518   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.2577   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.0032   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.6192   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.4334    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.5218    1.6311 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
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0059862 (Ethyl furoate)


  Mrv1652307171819462D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059862

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

> <INCHI_KEY>
NHXSTXWKZVAVOQ-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.1366

> <EXACT_MASS>
140.047344122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.7668763865554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl furan-2-carboxylate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.3937773786666665

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0964089747596724

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
35.2228

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-furoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059862 (Ethyl furoate)

HMDB0059862
     RDKit          3D
Ethyl furoate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.4497    0.6423    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -0.1814   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.2111   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.4930   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4364   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.1586   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -0.7804   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.1729    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.8218    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7847    0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.6679    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.1348    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.7518   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.2577   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.0032   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.6192   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.4334    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.5218    1.6311 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
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0059862 (Ethyl furoate)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7                                                       
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0059862 (Ethyl furoate)

COMPND    HMDB0059862
HETATM    1  C1  UNL     1      -3.450   0.642   0.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.343  -0.181  -0.514  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.063   0.211  -0.029  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.024  -0.493  -0.498  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.115  -1.436  -1.316  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.379  -0.159  -0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.542  -0.780  -0.444  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.573  -0.173   0.194  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.020   0.822   0.974  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.722   0.785   0.789  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.137   1.668   0.345  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.886   0.135   0.941  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.238   0.752  -0.719  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.522  -1.258  -0.285  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.310  -0.003  -1.615  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.637  -1.619  -1.146  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.620  -0.433   0.097  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.549   1.522   1.631  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
END
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SMILES for HMDB0059862 (Ethyl furoate)

CCOC(=O)C1=CC=CO1
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INCHI for HMDB0059862 (Ethyl furoate)

InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl furoic acidGenerator
Ethyl furan-2-carboxylic acidGenerator
Ethyl 2-furoic acidGenerator
Chemical FormulaC7H8O3
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
IUPAC Nameethyl furan-2-carboxylate
Traditional Nameethyl 2-furoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChI KeyNHXSTXWKZVAVOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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 Solubility13.2 g/LALOGPS
logP1.77ALOGPS
logP1.39ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.22 m³·mol⁻¹ChemAxon
Polarizability13.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.431661259
DarkChem[M-H]-126.38631661259
DeepCCS[M+H]+145.88830932474
DeepCCS[M-H]-143.71630932474
DeepCCS[M-2H]-178.66330932474
DeepCCS[M+Na]+153.88430932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-130.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl furoate[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])[H]1594.7Standard polar33892256
Ethyl furoate[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])[H]1140.9Standard non polar33892256
Ethyl furoate[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])[H]1034.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl furoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004s-9000000000-6f7d5fe63c82fa3e2f642017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl furoate 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 - Ethyl furoate 10V, Positive-QTOFsplash10-0006-2900000000-eae95039bb7db44de9ab2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 20V, Positive-QTOFsplash10-0002-9400000000-e447bba3c6a98ab6e05e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 40V, Positive-QTOFsplash10-002k-9000000000-9a0ba3e4414dd3db991c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 10V, Negative-QTOFsplash10-000i-3900000000-16a9ecfb7b976863490e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 20V, Negative-QTOFsplash10-000b-9500000000-07ccc135226a48b2ee302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 40V, Negative-QTOFsplash10-00kk-9000000000-892401db5a0f9ad6cfb82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 10V, Positive-QTOFsplash10-0007-9700000000-d65053ef7350d62f2e6f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 20V, Positive-QTOFsplash10-0002-9000000000-2169cbff9ddc09e0058c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 40V, Positive-QTOFsplash10-000l-9000000000-5061730c64bf36ea4b892021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 10V, Negative-QTOFsplash10-014r-8900000000-08be8b3fda2618c5735e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 20V, Negative-QTOFsplash10-014i-9000000000-c2573eca7fa2cec4c9ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl furoate 40V, Negative-QTOFsplash10-00kf-9000000000-746a1b5d4466d5e706062021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029783
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11980
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 ReferencesNot Available