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Showing metabocard for 5-Methylfuran-2-carboxylic acid (HMDB0059735)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:05 UTC
Update Date2023-02-21 17:29:17 UTC
HMDB IDHMDB0059735
Secondary Accession Numbers
  • HMDB59735
Metabolite Identification
Common Name5-Methylfuran-2-carboxylic acid
Description5-Methylfuran-2-carboxylic 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-Methylfuran-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000557
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059735 (5-Methylfuran-2-carboxylic acid)


  Mrv0541 02261312012D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

HMDB0059735
     RDKit          3D
5-Methylfuran-2-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4302   -0.7707   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.1221   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.2383   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.4089   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.1431    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -0.1088    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    0.8357    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.4016    0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -0.7096    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.8325   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.6425    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -0.3292   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.0502   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.3444   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -2.1037   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0059735 (5-Methylfuran-2-carboxylic acid)


  Mrv0541 02261312012D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059735

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
OVOCLWJUABOAPL-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.059794247996386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8906366910000001

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1619034237516916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126643490001144

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
30.854800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

HMDB0059735
     RDKit          3D
5-Methylfuran-2-carboxylic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.4302   -0.7707   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.1221   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.2383   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.4089   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    0.1431    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -0.1088    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    0.8357    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -1.4016    0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -0.7096    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.8325   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.6425    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -0.3292   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    2.0502   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.3444   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -2.1037   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   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  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

COMPND    HMDB0059735
HETATM    1  C1  UNL     1      -2.430  -0.771  -0.072  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.076  -0.122  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.871   1.238  -0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.493   1.409  -0.004  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.078   0.143   0.125  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.504  -0.109   0.247  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.313   0.836   0.243  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.955  -1.402   0.367  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.085  -0.710   0.109  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.286  -1.833  -0.321  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.992  -0.642   0.853  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.023  -0.329  -0.901  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.575   2.050  -0.199  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.050   2.344  -0.026  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.773  -2.104  -0.315  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

CC1=CC=C(O1)C(O)=O
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INCHI for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Methylfuran-2-carboxylateGenerator
Chemical FormulaC6H6O3
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
IUPAC Name5-methylfuran-2-carboxylic acid
Traditional Name5-methylfuran-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=C(O1)C(O)=O
InChI Identifier
InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChI KeyOVOCLWJUABOAPL-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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 Solubility19.5 g/LALOGPS
logP1.15ALOGPS
logP0.89ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.85 m³·mol⁻¹ChemAxon
Polarizability12.06 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
DarkChem[M+H]+125.35131661259
DarkChem[M-H]-123.45531661259
DeepCCS[M+H]+123.20130932474
DeepCCS[M-H]-119.98130932474
DeepCCS[M-2H]-156.82230932474
DeepCCS[M+Na]+131.81930932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.032859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-120.932859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-125.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methylfuran-2-carboxylic acidCC1=CC=C(O1)C(O)=O2134.4Standard polar33892256
5-Methylfuran-2-carboxylic acidCC1=CC=C(O1)C(O)=O1137.1Standard non polar33892256
5-Methylfuran-2-carboxylic acidCC1=CC=C(O1)C(O)=O1207.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methylfuran-2-carboxylic acid,1TMS,isomer #1CC1=CC=C(C(=O)O[Si](C)(C)C)O11236.5Semi standard non polar33892256
5-Methylfuran-2-carboxylic acid,1TBDMS,isomer #1CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)O11482.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zir-9400000000-ec9e1f01e611501a64f72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0fn9-9400000000-ea18f44e5a746fa7789d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic 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-Methylfuran-2-carboxylic acid 10V, Positive-QTOFsplash10-056r-0900000000-69619c92fb874511f3752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Positive-QTOFsplash10-0a7i-5900000000-e13ac8a20c8f8a3eb0cc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Positive-QTOFsplash10-0ue9-9100000000-792e5d4a88142827bea52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Negative-QTOFsplash10-004i-1900000000-127dfa6a117f83d6e7a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Negative-QTOFsplash10-057i-8900000000-9022fd2cc5efcc2177482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Negative-QTOFsplash10-0f6t-9100000000-b4a105ba6787349272d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Negative-QTOFsplash10-001i-9200000000-c1b764323d99d44b56892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Negative-QTOFsplash10-01q9-9100000000-b49c087e95d01b21ccb62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Negative-QTOFsplash10-01q9-9000000000-e234820b8821143795dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Positive-QTOFsplash10-003r-9500000000-d6226b3a9da390e35c642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Positive-QTOFsplash10-0f8i-9000000000-5224e35e79793f5a4df62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Positive-QTOFsplash10-0udr-9000000000-c9d7e33e94724808ae4d2021-09-24Wishart 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 Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74710
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