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Showing metabocard for Hydroxyminaline (HMDB0034368)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:11:33 UTC
Update Date2023-02-21 17:24:11 UTC
HMDB IDHMDB0034368
Secondary Accession Numbers
  • HMDB34368
Metabolite Identification
Common NameHydroxyminaline
DescriptionHydroxyminaline belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2. Based on a literature review very few articles have been published on Hydroxyminaline.
Structure
Data?1677000251
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034368 (Hydroxyminaline)


  Mrv0541 05061307462D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.5678    1.1143    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
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3D MOL for HMDB0034368 (Hydroxyminaline)

HMDB0034368
     RDKit          3D
Hydroxyminaline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5211    0.5900   -1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.5784   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.9933    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.1375   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.0690    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -0.3937    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.6082    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -0.6087   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.2828   -1.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.3846    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.3396    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.1308    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.9779   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.3520   -2.2930 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  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0034368 (Hydroxyminaline)


  Mrv0541 05061307462D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.5678    1.1143    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
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034368

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(O)=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)

> <INCHI_KEY>
FCGOBISRCUOUQH-UHFFFAOYSA-N

> <FORMULA>
C5H5NO3

> <MOLECULAR_WEIGHT>
127.0981

> <EXACT_MASS>
127.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.244281273531564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.32714863866666666

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.623920993404246

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579833341276751

> <JCHEM_PKA_STRONGEST_BASIC>
-6.191918037000698

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
29.9314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034368 (Hydroxyminaline)

HMDB0034368
     RDKit          3D
Hydroxyminaline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.5211    0.5900   -1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    0.5784   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.9933    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.1375   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.0690    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -0.3937    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.6082    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -0.6087   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.2828   -1.2877 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.3846    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.3396    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.1308    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.9779   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.3520   -2.2930 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  1  0
  6  8  2  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0034368 (Hydroxyminaline)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   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       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    6                                                       
CONECT    3    1    2    7                                                  
CONECT    4    1    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    2    4                                                       
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0034368 (Hydroxyminaline)

COMPND    HMDB0034368
HETATM    1  O1  UNL     1       2.521   0.590  -1.584  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.966   0.578  -0.460  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.718   0.993   0.620  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.564   0.138  -0.308  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.179   0.069   0.848  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.453  -0.394   0.580  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.509  -0.608   1.462  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.466  -0.609  -0.792  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.252  -0.283  -1.288  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.415   0.385   1.055  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.190   0.340   1.815  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.187   0.131   1.675  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.332  -0.978  -1.330  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.005  -0.352  -2.293  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    8    8
CONECT    7   12
CONECT    8    9   13
CONECT    9   14
END
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SMILES for HMDB0034368 (Hydroxyminaline)

OC(=O)C1=CC(O)=CN1
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INCHI for HMDB0034368 (Hydroxyminaline)

InChI=1S/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-1H-pyrrole-2-carboxylateHMDB
Chemical FormulaC5H5NO3
Average Molecular Weight127.0981
Monoisotopic Molecular Weight127.026943031
IUPAC Name4-hydroxy-1H-pyrrole-2-carboxylic acid
Traditional Name4-hydroxy-1H-pyrrole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(O)=CN1
InChI Identifier
InChI=1S/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)
InChI KeyFCGOBISRCUOUQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassPyrrole carboxylic acids and derivatives
Direct ParentPyrrole 2-carboxylic acids
Alternative Parents
Substituents
  • Pyrrole-2-carboxylic acid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 Solubility60.1 g/LALOGPS
logP0.27ALOGPS
logP0.33ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.93 m³·mol⁻¹ChemAxon
Polarizability11.24 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]+122.49130932474
DeepCCS[M-H]-118.65330932474
DeepCCS[M-2H]-156.22830932474
DeepCCS[M+Na]+131.35230932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-120.632859911
AllCCS[M+Na-2H]-122.632859911
AllCCS[M+HCOO]-124.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HydroxyminalineOC(=O)C1=CC(O)=CN12646.4Standard polar33892256
HydroxyminalineOC(=O)C1=CC(O)=CN11441.7Standard non polar33892256
HydroxyminalineOC(=O)C1=CC(O)=CN11457.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydroxyminaline,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O)=C[NH]11591.5Semi standard non polar33892256
Hydroxyminaline,1TMS,isomer #2C[Si](C)(C)OC1=C[NH]C(C(=O)O)=C11583.4Semi standard non polar33892256
Hydroxyminaline,1TMS,isomer #3C[Si](C)(C)N1C=C(O)C=C1C(=O)O1582.9Semi standard non polar33892256
Hydroxyminaline,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C[NH]11523.1Semi standard non polar33892256
Hydroxyminaline,2TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC(O)=CN1[Si](C)(C)C1649.1Semi standard non polar33892256
Hydroxyminaline,2TMS,isomer #3C[Si](C)(C)OC1=CN([Si](C)(C)C)C(C(=O)O)=C11646.7Semi standard non polar33892256
Hydroxyminaline,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CN1[Si](C)(C)C1655.4Semi standard non polar33892256
Hydroxyminaline,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=CN1[Si](C)(C)C1703.8Standard non polar33892256
Hydroxyminaline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C[NH]11863.3Semi standard non polar33892256
Hydroxyminaline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C[NH]C(C(=O)O)=C11830.5Semi standard non polar33892256
Hydroxyminaline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(O)C=C1C(=O)O1839.4Semi standard non polar33892256
Hydroxyminaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C[NH]11983.0Semi standard non polar33892256
Hydroxyminaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=CN1[Si](C)(C)C(C)(C)C2133.5Semi standard non polar33892256
Hydroxyminaline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CN([Si](C)(C)C(C)(C)C)C(C(=O)O)=C12160.0Semi standard non polar33892256
Hydroxyminaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C2325.0Semi standard non polar33892256
Hydroxyminaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C2313.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyminaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9500000000-f429b2b69a4aa2b5887f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyminaline GC-MS (2 TMS) - 70eV, Positivesplash10-00di-6590000000-7542c41de3fce18a306f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydroxyminaline 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 - Hydroxyminaline 10V, Positive-QTOFsplash10-01t9-2900000000-b357b5e9a0c59a635ac02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 20V, Positive-QTOFsplash10-001i-9500000000-25780df30a0b30c94bc22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 40V, Positive-QTOFsplash10-0a4i-9100000000-875d476cbffe4397258b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 10V, Negative-QTOFsplash10-004i-2900000000-02cb702ccd33fb5a7db52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 20V, Negative-QTOFsplash10-0560-8900000000-a96e6854c74ec6b69f712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 40V, Negative-QTOFsplash10-0fsl-9000000000-4c6b4b127701f770286c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 10V, Negative-QTOFsplash10-001i-9300000000-e500122462ae6b1e23592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 20V, Negative-QTOFsplash10-001i-9000000000-b4642f9292d8de8fb7502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 40V, Negative-QTOFsplash10-001i-9000000000-c2cbeb277cafd34185be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 10V, Positive-QTOFsplash10-01si-6900000000-0b7639cca577e7ffd2132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 20V, Positive-QTOFsplash10-001i-9200000000-15294ec7d26f97f17c8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydroxyminaline 40V, Positive-QTOFsplash10-0udi-9000000000-d7083a03aa092b2198402021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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]-)2023-02-04FELIX 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 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 IDFDB012742
KNApSAcK IDNot Available
Chemspider ID30777050
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55287504
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.. .