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Showing metabocard for 4-Bromophenol-2,3-epoxide (HMDB0062398)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:13:58 UTC
Update Date2023-02-21 17:30:51 UTC
HMDB IDHMDB0062398
Secondary Accession Numbers
  • HMDB62398
Metabolite Identification
Common Name4-Bromophenol-2,3-epoxide
Description5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). 5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000651
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062398 (4-Bromophenol-2,3-epoxide)


  Mrv1652303211707132D          

  9 10  0  0  0  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0062398 (4-Bromophenol-2,3-epoxide)

HMDB0062398
     RDKit          3D
4-Bromophenol-2,3-epoxide
 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1983    1.3620    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    0.6747    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.3266    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.6961    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.5581   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -1.3272   -0.5395 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.3351   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.7066    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.7282   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.0055    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    2.3822    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    1.2566    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.0581   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.9905   -0.8366 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9  7  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0062398 (4-Bromophenol-2,3-epoxide)


  Mrv1652303211707132D          

  9 10  0  0  0  0            999 V2000
    2.6197    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062398

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(Br)C2OC12

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H

> <INCHI_KEY>
NIXDKVLCYSTGRG-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO2

> <MOLECULAR_WEIGHT>
189.008

> <EXACT_MASS>
187.947292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.779537421575847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6860891840000001

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.262861411264904

> <JCHEM_PKA_STRONGEST_BASIC>
-4.289660328797127

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
38.4786

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromophenol-2,3-epoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062398 (4-Bromophenol-2,3-epoxide)

HMDB0062398
     RDKit          3D
4-Bromophenol-2,3-epoxide
 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1983    1.3620    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    0.6747    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.3266    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.6961    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.5581   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -1.3272   -0.5395 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.3351   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.7066    0.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.7282   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.0055    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    2.3822    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    1.2566    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.0581   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.9905   -0.8366 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  9  7  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0062398 (4-Bromophenol-2,3-epoxide)

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  O   UNK     0       4.890   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.890   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.224   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.224   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.890  -0.770   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       4.890  -2.310   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       3.556   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.223   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.556   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    2    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0062398 (4-Bromophenol-2,3-epoxide)

COMPND    HMDB0062398
HETATM    1  O1  UNL     1      -2.198   1.362   0.418  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.976   0.675   0.178  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.142   1.327   0.353  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.423   0.696   0.129  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.498  -0.558  -0.262  1.00  0.00           C  
HETATM    6 BR1  UNL     1       3.253  -1.327  -0.540  1.00  0.00          BR  
HETATM    7  C5  UNL     1       0.287  -1.335  -0.486  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.494  -1.707   0.606  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.001  -0.728  -0.253  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.876   1.005   1.076  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.136   2.382   0.680  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.368   1.257   0.281  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.355  -2.058  -1.344  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.918  -0.990  -0.837  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    9
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    9   13
CONECT    8    9
CONECT    9   14
END
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SMILES for HMDB0062398 (4-Bromophenol-2,3-epoxide)

OC1=CC=C(Br)C2OC12
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INCHI for HMDB0062398 (4-Bromophenol-2,3-epoxide)

InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H5BrO2
Average Molecular Weight189.008
Monoisotopic Molecular Weight187.947292
IUPAC Name5-bromo-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ol
Traditional Name4-bromophenol-2,3-epoxide
CAS Registry NumberNot Available
SMILES
OC1=CC=C(Br)C2OC12
InChI Identifier
InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H
InChI KeyNIXDKVLCYSTGRG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Bromoalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl bromide
  • Ether
  • Oxirane
  • Enol
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility23.2 g/lALOGPS
LogP0.70ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.7ALOGPS
logP0.69ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)6.26ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.48 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-159.39830932474
DeepCCS[M+Na]+134.26830932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Bromophenol-2,3-epoxideOC1=CC=C(Br)C2OC122000.0Standard polar33892256
4-Bromophenol-2,3-epoxideOC1=CC=C(Br)C2OC121325.7Standard non polar33892256
4-Bromophenol-2,3-epoxideOC1=CC=C(Br)C2OC121324.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Bromophenol-2,3-epoxide,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(Br)C2OC121507.5Semi standard non polar33892256
4-Bromophenol-2,3-epoxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C2OC121746.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol-2,3-epoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-9400000000-6338572d83f3382c08182017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol-2,3-epoxide GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9510000000-201299e6f49383d0c0ee2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromophenol-2,3-epoxide 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 - 4-Bromophenol-2,3-epoxide 10V, Positive-QTOFsplash10-000i-0900000000-9a1a4334bdb0b10f3f6b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 20V, Positive-QTOFsplash10-000i-0900000000-b197caa3d334fe49faf22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 40V, Positive-QTOFsplash10-014l-4900000000-4dae156bf32d3af02e9f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 10V, Negative-QTOFsplash10-000i-0900000000-d1f75cd407e044a3d1712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 20V, Negative-QTOFsplash10-000i-0900000000-0c3e7b3ea978b7b6ce5e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 40V, Negative-QTOFsplash10-00kf-6900000000-3db290fbb5ba1c2381172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 10V, Positive-QTOFsplash10-000i-0900000000-c69558a8b68563b74bbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 20V, Positive-QTOFsplash10-000l-1900000000-ed68446a9424e874dea12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 40V, Positive-QTOFsplash10-000i-2900000000-f63aa139f46a1f9a9c5a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 10V, Negative-QTOFsplash10-000i-2900000000-eb262cc2eb9685d50c1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 20V, Negative-QTOFsplash10-000i-0900000000-cb73379868ba688f2e2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromophenol-2,3-epoxide 40V, Negative-QTOFsplash10-004i-9300000000-c025e56663c1369816ff2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 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 IDNot Available
KEGG Compound IDC14845
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954064
PDB IDNot Available
ChEBI ID34390
Food Biomarker OntologyNot Available
VMH IDM00975
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available