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Showing metabocard for 3-Amino-2-oxazolidone (HMDB0060739)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-04 18:56:13 UTC
Update Date2023-02-21 17:30:13 UTC
HMDB IDHMDB0060739
Secondary Accession Numbers
  • HMDB60739
Metabolite Identification
Common Name3-Amino-2-oxazolidone
Description3-Amino-2-oxazolidone belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. 3-Amino-2-oxazolidone is a metabolite of furazolidone. 3-Amino-2-oxazolidone is a strong basic compound (based on its pKa). Furazolidone is a nitrofuran antibacterial. It is marketed by Roberts Laboratories under the brand name Furoxone and by GlaxoSmithKline as Dependal-M.
Structure
Data?1677000613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060739 (3-Amino-2-oxazolidone)


  Mrv0541 07041311562D          

  7  7  0  0  0  0            999 V2000
    0.1553   -0.1553    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0060739 (3-Amino-2-oxazolidone)

HMDB0060739
     RDKit          3D
3-Amino-2-oxazolidone
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9983   -0.2924   -0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.0933   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6855   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -0.0376    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.3368    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.3805    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.4000    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.0831    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -1.2993   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.4437   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.7621   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.3232    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.2835    0.0067 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  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
Download

3D SDF for HMDB0060739 (3-Amino-2-oxazolidone)


  Mrv0541 07041311562D          

  7  7  0  0  0  0            999 V2000
    0.1553   -0.1553    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060739

> <DATABASE_NAME>
hmdb

> <SMILES>
NN1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2

> <INCHI_KEY>
KYCJNIUHWNJNCT-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O2

> <MOLECULAR_WEIGHT>
102.0919

> <EXACT_MASS>
102.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.988383528303146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-0.6553217626666666

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.232894665864932

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
23.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060739 (3-Amino-2-oxazolidone)

HMDB0060739
     RDKit          3D
3-Amino-2-oxazolidone
 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9983   -0.2924   -0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.0933   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -0.6855   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -0.0376    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.3368    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    1.3805    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.4000    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.0831    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -1.2993   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.4437   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -1.7621   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.3232    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.2835    0.0067 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  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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PDB for HMDB0060739 (3-Amino-2-oxazolidone)

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   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  N   UNK     0      -1.651   1.651   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6    7                                                  
CONECT    4    5                                                            
CONECT    5    1    3    4                                                  
CONECT    6    3                                                            
CONECT    7    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0060739 (3-Amino-2-oxazolidone)

COMPND    HMDB0060739
HETATM    1  N1  UNL     1       1.998  -0.292  -0.137  1.00  0.00           N  
HETATM    2  N2  UNL     1       0.671   0.093  -0.181  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.493  -0.686  -0.564  1.00  0.00           C  
HETATM    4  C2  UNL     1      -1.551  -0.038   0.318  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.240   1.337   0.162  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.164   1.381   0.154  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.875   2.400   0.405  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.476  -0.083   0.767  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.120  -1.299  -0.322  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.757  -0.444  -1.608  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.378  -1.762  -0.364  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.315  -0.323   1.364  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.569  -0.284   0.007  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    6
CONECT    3    4   10   11
CONECT    4    5   12   13
CONECT    5    6
CONECT    6    7    7
END
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SMILES for HMDB0060739 (3-Amino-2-oxazolidone)

NN1CCOC1=O
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INCHI for HMDB0060739 (3-Amino-2-oxazolidone)

InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-amino-2-OxazolidoneMeSH
Chemical FormulaC3H6N2O2
Average Molecular Weight102.0919
Monoisotopic Molecular Weight102.042927446
IUPAC Name3-amino-1,3-oxazolidin-2-one
Traditional Name3-amino-1,3-oxazolidin-2-one
CAS Registry Number80-65-9
SMILES
NN1CCOC1=O
InChI Identifier
InChI=1S/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2
InChI KeyKYCJNIUHWNJNCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidinones
Alternative Parents
Substituents
  • Oxazolidinone
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility1220 g/LALOGPS
logP-1.7ALOGPS
logP-0.66ChemAxon
logS1.08ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.5 m³·mol⁻¹ChemAxon
Polarizability8.99 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]+118.01231661259
DarkChem[M-H]-112.40531661259
DeepCCS[M+H]+128.11130932474
DeepCCS[M-H]-125.35130932474
DeepCCS[M-2H]-161.67830932474
DeepCCS[M+Na]+136.38730932474
AllCCS[M+H]+122.732859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-116.832859911
AllCCS[M+Na-2H]-120.032859911
AllCCS[M+HCOO]-123.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Amino-2-oxazolidoneNN1CCOC1=O2099.3Standard polar33892256
3-Amino-2-oxazolidoneNN1CCOC1=O1187.8Standard non polar33892256
3-Amino-2-oxazolidoneNN1CCOC1=O1307.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-2-oxazolidone,1TMS,isomer #1C[Si](C)(C)NN1CCOC1=O1382.7Semi standard non polar33892256
3-Amino-2-oxazolidone,1TMS,isomer #1C[Si](C)(C)NN1CCOC1=O1338.6Standard non polar33892256
3-Amino-2-oxazolidone,1TMS,isomer #1C[Si](C)(C)NN1CCOC1=O2300.5Standard polar33892256
3-Amino-2-oxazolidone,2TMS,isomer #1C[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C1477.6Semi standard non polar33892256
3-Amino-2-oxazolidone,2TMS,isomer #1C[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C1521.0Standard non polar33892256
3-Amino-2-oxazolidone,2TMS,isomer #1C[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C2046.4Standard polar33892256
3-Amino-2-oxazolidone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCOC1=O1608.9Semi standard non polar33892256
3-Amino-2-oxazolidone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCOC1=O1595.2Standard non polar33892256
3-Amino-2-oxazolidone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NN1CCOC1=O2312.6Standard polar33892256
3-Amino-2-oxazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C(C)(C)C1842.6Semi standard non polar33892256
3-Amino-2-oxazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C(C)(C)C1970.4Standard non polar33892256
3-Amino-2-oxazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N1CCOC1=O)[Si](C)(C)C(C)(C)C2038.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2-oxazolidone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-b89fbd66177496db0cd82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2-oxazolidone 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 - 3-Amino-2-oxazolidone 10V, Positive-QTOFsplash10-0udi-1900000000-82b1d35b228d40641d562016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 20V, Positive-QTOFsplash10-0udi-3900000000-7c49dff8c231137ed6502016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 40V, Positive-QTOFsplash10-08iu-9000000000-45ef0fddd22a5cc93a0c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 10V, Negative-QTOFsplash10-0pb9-9300000000-50f6398d5b96996e4bba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 20V, Negative-QTOFsplash10-0zfr-9700000000-758db9a315c3c0568ec02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 40V, Negative-QTOFsplash10-0a4i-9000000000-705e7b8ceca23853e71b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 10V, Positive-QTOFsplash10-0ufr-9800000000-66c21f4b0aca9b1a70012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 20V, Positive-QTOFsplash10-0zfr-9600000000-354e469b28b119c9e9212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 40V, Positive-QTOFsplash10-0a4i-9000000000-912a2b582131772787ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 10V, Negative-QTOFsplash10-0zfr-9500000000-6340e68ccd4960b3e9d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 20V, Negative-QTOFsplash10-0a4i-9000000000-873613959f75015291a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2-oxazolidone 40V, Negative-QTOFsplash10-0006-9000000000-bbc0e1556fff6a31e0b72021-10-12Wishart 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+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
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 Compound65725
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