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Showing metabocard for 2-Hydroxyglutaric acid lactone (HMDB0059743)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:35 UTC
Update Date2023-02-21 17:29:19 UTC
HMDB IDHMDB0059743
Secondary Accession Numbers
  • HMDB59743
Metabolite Identification
Common Name2-Hydroxyglutaric acid lactone
Description2-Hydroxyglutaric acid lactone, also known as 2-hydroxyglutarate gamma-lactone or 5-otfc acid, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-Hydroxyglutaric acid lactone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing exactly two carboxylic acid groups.
Structure
Data?1677000559
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059743 (2-Hydroxyglutaric acid lactone)


  Mrv0541 06301311542D          

  9  9  0  0  0  0            999 V2000
    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.3297   -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
   -0.0997    0.6294    0.0000 C   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
  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
  5  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059743 (2-Hydroxyglutaric acid lactone)

HMDB0059743
     RDKit          3D
2-Hydroxyglutaric acid lactone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9751    2.3131   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    1.2720   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.1149   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.9580   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.0503   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.3540    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.4194   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    0.4489    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.2756   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.3789   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.3633    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.6969    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.5332   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.2242   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    1.2343    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0059743 (2-Hydroxyglutaric acid lactone)


  Mrv0541 06301311542D          

  9  9  0  0  0  0            999 V2000
    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
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.3297   -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
   -0.0997    0.6294    0.0000 C   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
  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
  5  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059743

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)

> <INCHI_KEY>
QVADRSWDTZDDGR-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.131556689734726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.1605090983333332

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32854914135714

> <JCHEM_PKA_STRONGEST_BASIC>
-7.066958044761141

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
26.138

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059743 (2-Hydroxyglutaric acid lactone)

HMDB0059743
     RDKit          3D
2-Hydroxyglutaric acid lactone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9751    2.3131   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    1.2720   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.1149   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.9580   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.0503   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.3540    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.4194   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    0.4489    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.2756   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.3789   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.3633    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.6969    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.5332   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.2242   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    1.2343    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9  2  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0059743 (2-Hydroxyglutaric acid lactone)

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059743 (2-Hydroxyglutaric acid lactone)

COMPND    HMDB0059743
HETATM    1  O1  UNL     1      -1.975   2.313  -0.530  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.275   1.272  -0.282  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.718  -0.115  -0.152  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.494  -0.958  -0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.612   0.050  -0.584  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.824  -0.354   0.166  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.398  -1.419  -0.155  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.282   0.449   1.188  1.00  0.00           O  
HETATM    9  O4  UNL     1       0.101   1.276  -0.084  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.566  -0.379  -0.814  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.067  -0.363   0.890  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.296  -1.697   0.368  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.635  -1.533  -1.382  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.893   0.224  -1.646  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.917   1.234   1.064  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6    9   14
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for HMDB0059743 (2-Hydroxyglutaric acid lactone)

OC(=O)C1CCC(=O)O1
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INCHI for HMDB0059743 (2-Hydroxyglutaric acid lactone)

InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxyglutaric acid gamma-lactoneChEBI
alpha-Hydroxyglutaric acid gamma-lactoneChEBI
2-Hydroxyglutarate g-lactoneGenerator
2-Hydroxyglutarate gamma-lactoneGenerator
2-Hydroxyglutarate γ-lactoneGenerator
2-Hydroxyglutaric acid g-lactoneGenerator
2-Hydroxyglutaric acid γ-lactoneGenerator
a-Hydroxyglutarate g-lactoneGenerator
a-Hydroxyglutaric acid g-lactoneGenerator
alpha-Hydroxyglutarate gamma-lactoneGenerator
Α-hydroxyglutarate γ-lactoneGenerator
Α-hydroxyglutaric acid γ-lactoneGenerator
2-Hydroxyglutarate lactoneGenerator
5-Oxotetrahydrofuran-2-carboxylateHMDB
5-OTFC acidHMDB
5-oxo-2-Tetrahydrofurancarboxylic acidHMDB
(R)-5-oxo-2-Tetrahydrofurancarboxylic acidHMDB
Chemical FormulaC5H6O4
Average Molecular Weight130.0987
Monoisotopic Molecular Weight130.02660868
IUPAC Name5-oxooxolane-2-carboxylic acid
Traditional Name5-oxooxolane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCC(=O)O1
InChI Identifier
InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)
InChI KeyQVADRSWDTZDDGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility470 g/LALOGPS
logP-0.22ALOGPS
logP-0.16ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.14 m³·mol⁻¹ChemAxon
Polarizability11.13 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]+127.57131661259
DarkChem[M-H]-124.36631661259
DeepCCS[M+H]+125.89830932474
DeepCCS[M-H]-123.70130932474
DeepCCS[M-2H]-159.8530932474
DeepCCS[M+Na]+134.48630932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+123.732859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-122.332859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-126.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxyglutaric acid lactoneOC(=O)C1CCC(=O)O12423.8Standard polar33892256
2-Hydroxyglutaric acid lactoneOC(=O)C1CCC(=O)O11142.7Standard non polar33892256
2-Hydroxyglutaric acid lactoneOC(=O)C1CCC(=O)O11424.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyglutaric acid lactone,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CCC(=O)O11365.7Semi standard non polar33892256
2-Hydroxyglutaric acid lactone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)O11615.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyglutaric acid lactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-580d7a3be58bb7abdc972017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyglutaric acid lactone GC-MS (1 TMS) - 70eV, Positivesplash10-002r-9200000000-218f9483ae1b66ad01bf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyglutaric acid lactone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyglutaric acid lactone 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 - 2-Hydroxyglutaric acid lactone 10V, Positive-QTOFsplash10-01q9-1900000000-89f01971ae5503deea9c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 20V, Positive-QTOFsplash10-03ei-7900000000-25a841461a595c60c5a32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 40V, Positive-QTOFsplash10-0pbl-9000000000-c916c05f8ec8d7d66e952017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 10V, Negative-QTOFsplash10-004i-2900000000-8fada35c95fcba6e07c42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 20V, Negative-QTOFsplash10-01ri-9600000000-3617d6ce22e2483027522017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 40V, Negative-QTOFsplash10-0006-9000000000-29a215f4d12f6c3cad5e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 10V, Negative-QTOFsplash10-004r-6900000000-8f3813c364e293576df22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 20V, Negative-QTOFsplash10-05du-9100000000-5dc2fed4fed47b13c1f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 40V, Negative-QTOFsplash10-0006-9000000000-7fa1c6d807281bf0bac62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 10V, Positive-QTOFsplash10-000i-9400000000-8d64d5ccb20dd0e2f9952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 20V, Positive-QTOFsplash10-000l-9000000000-57456fe958e391d2d4032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyglutaric acid lactone 40V, Positive-QTOFsplash10-052f-9000000000-baea80a2c792dc6c9efb2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 Compound251524
PDB IDNot Available
ChEBI ID74524
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