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Showing metabocard for 5-Hydroxy-2-furoic acid (HMDB0059784)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-02-26 19:04:11 UTC
Update Date2023-02-21 17:29:24 UTC
HMDB IDHMDB0059784
Secondary Accession Numbers
  • HMDB59784
Metabolite Identification
Common Name5-Hydroxy-2-furoic acid
Description5-Hydroxy-2-furoic acid belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. 5-Hydroxy-2-furoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000564
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059784 (5-Hydroxy-2-furoic acid)


  Mrv0541 06081214512D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
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3D MOL for HMDB0059784 (5-Hydroxy-2-furoic acid)

HMDB0059784
     RDKit          3D
5-Hydroxy-2-furoic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.8145    2.2999   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    1.0494   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.3478   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.4109   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.9697   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2019   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.0684    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.2517    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.9652   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.3936   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.7084   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.1646   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.0449   -0.1348 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
Download

3D SDF for HMDB0059784 (5-Hydroxy-2-furoic acid)


  Mrv0541 06081214512D          

  9  9  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059784

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)

> <INCHI_KEY>
JVUTYZQGCHCOPB-UHFFFAOYSA-N

> <FORMULA>
C5H4O4

> <MOLECULAR_WEIGHT>
128.0829

> <EXACT_MASS>
128.010958616

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.85476857727577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyfuran-2-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.476801055

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.287584372617771

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1341256897095877

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2088140406705135

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
26.9393

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyfuran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059784 (5-Hydroxy-2-furoic acid)

HMDB0059784
     RDKit          3D
5-Hydroxy-2-furoic acid
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.8145    2.2999   -0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    1.0494   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.3478   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    0.4109   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -0.9697   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2019   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.0684    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064    0.2517    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.9652   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.3936   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.7084   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -2.1646   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.0449   -0.1348 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0059784 (5-Hydroxy-2-furoic acid)

HEADER    PROTEIN                                 08-JUN-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-12         0                                  
HETATM    1  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059784 (5-Hydroxy-2-furoic acid)

COMPND    HMDB0059784
HETATM    1  O1  UNL     1       1.815   2.300  -0.516  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.759   1.049  -0.548  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.928   0.348  -0.776  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.465   0.411  -0.342  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.239  -0.970  -0.349  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.101  -1.202  -0.121  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.647   0.068   0.017  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.006   0.252   0.262  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.699   0.965  -0.119  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.265  -0.394  -0.166  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.025  -1.708  -0.511  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.569  -2.165  -0.071  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.474   1.045  -0.135  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   13
END
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SMILES for HMDB0059784 (5-Hydroxy-2-furoic acid)

OC(=O)C1=CC=C(O)O1
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INCHI for HMDB0059784 (5-Hydroxy-2-furoic acid)

InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-2-furoateGenerator
5-Hydroxyfuran-2-carboxylateGenerator
Chemical FormulaC5H4O4
Average Molecular Weight128.0829
Monoisotopic Molecular Weight128.010958616
IUPAC Name5-hydroxyfuran-2-carboxylic acid
Traditional Name5-hydroxyfuran-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(O)O1
InChI Identifier
InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)
InChI KeyJVUTYZQGCHCOPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acids
Alternative Parents
Substituents
  • Furoic acid
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility28.9 g/LALOGPS
logP0.81ALOGPS
logP0.48ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.94 m³·mol⁻¹ChemAxon
Polarizability10.85 ųChemAxon
Number of Rings1ChemAxon
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]+125.8930932474
DeepCCS[M-H]-123.79630932474
DeepCCS[M-2H]-159.67130932474
DeepCCS[M+Na]+134.41130932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.632859911
AllCCS[M-H]-119.932859911
AllCCS[M+Na-2H]-121.832859911
AllCCS[M+HCOO]-124.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-2-furoic acidOC(=O)C1=CC=C(O)O12588.3Standard polar33892256
5-Hydroxy-2-furoic acidOC(=O)C1=CC=C(O)O11287.7Standard non polar33892256
5-Hydroxy-2-furoic acidOC(=O)C1=CC=C(O)O11232.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-2-furoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O)O11426.4Semi standard non polar33892256
5-Hydroxy-2-furoic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)O)O11401.2Semi standard non polar33892256
5-Hydroxy-2-furoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)O11444.7Semi standard non polar33892256
5-Hydroxy-2-furoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)O11684.4Semi standard non polar33892256
5-Hydroxy-2-furoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)O11638.7Semi standard non polar33892256
5-Hydroxy-2-furoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)O11900.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7i-9400000000-532368f1ce4f7d5b0ada2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-05gi-5920000000-536bcb36dc081d2d415a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-2-furoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-2-furoic 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 - 5-Hydroxy-2-furoic acid 10V, Positive-QTOFsplash10-01t9-0900000000-e57558143c6d8752b9102016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Positive-QTOFsplash10-03fr-1900000000-7e490b3d813fef5ba1bc2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Positive-QTOFsplash10-03xu-9400000000-9d717bac4fcf903654b72016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Negative-QTOFsplash10-004i-2900000000-fe3ca1e7921dc8609f232016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Negative-QTOFsplash10-001i-9400000000-d9d952fa4a8e332f16802016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Negative-QTOFsplash10-014r-9000000000-b59e0a3af5d659ccf57e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Positive-QTOFsplash10-004r-6900000000-db31af58688c6126dc552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Positive-QTOFsplash10-000i-9200000000-2e991c0f93486e2b4ffb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Positive-QTOFsplash10-052r-9000000000-41441f06c50685470a292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 10V, Negative-QTOFsplash10-001i-9200000000-5b62eb9f3d71c5472fde2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 20V, Negative-QTOFsplash10-00li-9000000000-8a4604ab3a95b81dc83a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-2-furoic acid 40V, Negative-QTOFsplash10-0ldi-9000000000-00c8ad40762b5b0e6c592021-09-24Wishart 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+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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID3373337
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4161539
PDB IDNot Available
ChEBI ID86395
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. Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]