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Showing metabocard for 4-Bromocatechol (HMDB0062396)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:13:53 UTC
Update Date2023-02-21 17:30:51 UTC
HMDB IDHMDB0062396
Secondary Accession Numbers
  • HMDB62396
Metabolite Identification
Common Name4-Bromocatechol
Description4-bromobenzene-1,2-diol, also known as 4-bromocatechol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-bromobenzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000651
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062396 (4-Bromocatechol)


  Mrv1652303211707132D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062396 (4-Bromocatechol)

HMDB0062396
     RDKit          3D
4-Bromocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4191   -0.4468   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.3250   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.4392   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.2734    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.0079    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.2386    0.6147 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.0873    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.9478   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.0516   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.3952   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -2.4214   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -2.1137    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.1125    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.9849   -0.1060 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  2  0
  8  9  1  0
  8  2  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 HMDB0062396 (4-Bromocatechol)


  Mrv1652303211707132D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062396

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(Br)C=C1

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

> <INCHI_KEY>
AQVKHRQMAUJBBP-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO2

> <MOLECULAR_WEIGHT>
189.008

> <EXACT_MASS>
187.947292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.095212959103003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromobenzene-1,2-diol

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.1348677979999997

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229408133459101

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.765628345454306

> <JCHEM_PKA_STRONGEST_BASIC>
-6.595468258012519

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.6426

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromocatechol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062396 (4-Bromocatechol)

HMDB0062396
     RDKit          3D
4-Bromocatechol
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.4191   -0.4468   -0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.3250   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -1.4392   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -1.2734    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.0079    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012    0.2386    0.6147 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.0873    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.9478   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.0516   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.3952   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -2.4214   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -2.1137    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.1125    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.9849   -0.1060 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  2  0
  8  9  1  0
  8  2  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 HMDB0062396 (4-Bromocatechol)

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       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0062396 (4-Bromocatechol)

COMPND    HMDB0062396
HETATM    1  O1  UNL     1      -2.419  -0.447  -0.431  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.051  -0.325  -0.190  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.232  -1.439  -0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.114  -1.273   0.166  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.659  -0.008   0.289  1.00  0.00           C  
HETATM    6 BR1  UNL     1       3.501   0.239   0.615  1.00  0.00          BR  
HETATM    7  C5  UNL     1       0.827   1.087   0.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.529   0.948  -0.071  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.377   2.052  -0.194  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.807  -1.395  -0.520  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.681  -2.421  -0.173  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.776  -2.114   0.262  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.210   2.113   0.258  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.991   2.985  -0.106  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8    9
CONECT    9   14
END
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SMILES for HMDB0062396 (4-Bromocatechol)

OC1=C(O)C=C(Br)C=C1
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INCHI for HMDB0062396 (4-Bromocatechol)

InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-BromocatecholMeSH
Chemical FormulaC6H5BrO2
Average Molecular Weight189.008
Monoisotopic Molecular Weight187.947292
IUPAC Name4-bromobenzene-1,2-diol
Traditional Name4-bromocatechol
CAS Registry Number17345-77-6
SMILES
OC1=C(O)C=C(Br)C=C1
InChI Identifier
InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChI KeyAQVKHRQMAUJBBP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 4-halophenol
  • 3-halophenol
  • 3-bromophenol
  • 4-bromophenol
  • Halobenzene
  • Bromobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl bromide
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility16.3 g/lALOGPS
LogP1.65ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.65ALOGPS
logP2.13ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.64 m³·mol⁻¹ChemAxon
Polarizability14.1 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]+128.31930932474
DeepCCS[M-H]-124.74130932474
DeepCCS[M-2H]-161.94330932474
DeepCCS[M+Na]+137.48230932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-BromocatecholOC1=C(O)C=C(Br)C=C12585.6Standard polar33892256
4-BromocatecholOC1=C(O)C=C(Br)C=C11317.9Standard non polar33892256
4-BromocatecholOC1=C(O)C=C(Br)C=C11530.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Bromocatechol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(Br)C=C1O1482.0Semi standard non polar33892256
4-Bromocatechol,1TMS,isomer #2C[Si](C)(C)OC1=CC(Br)=CC=C1O1459.8Semi standard non polar33892256
4-Bromocatechol,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(Br)C=C1O[Si](C)(C)C1549.2Semi standard non polar33892256
4-Bromocatechol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C=C1O1744.5Semi standard non polar33892256
4-Bromocatechol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(Br)=CC=C1O1728.7Semi standard non polar33892256
4-Bromocatechol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(Br)C=C1O[Si](C)(C)C(C)(C)C2048.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromocatechol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-14a8f78206679a2dbffa2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromocatechol GC-MS (2 TMS) - 70eV, Positivesplash10-00xr-7294000000-f823c4fd6b731ca657a52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromocatechol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromocatechol 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-Bromocatechol 10V, Positive-QTOFsplash10-000i-0900000000-b7aab33d8bdb2553bffe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 20V, Positive-QTOFsplash10-000i-0900000000-3a11fb968e662a78d1352017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 40V, Positive-QTOFsplash10-0a7r-3900000000-3d1a041ab4c8ebdbb1612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 10V, Negative-QTOFsplash10-000i-0900000000-49cefc18425029b069762017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 20V, Negative-QTOFsplash10-000i-0900000000-d65b249e277a2191271d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 40V, Negative-QTOFsplash10-0a4i-2900000000-03a96c557dd1a4d377052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 10V, Negative-QTOFsplash10-000i-0900000000-cb73379868ba688f2e2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 20V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 40V, Negative-QTOFsplash10-004i-9000000000-abb69a363cc923ebb9e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 10V, Positive-QTOFsplash10-000i-0900000000-c97af754d2efbf0fd3802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 20V, Positive-QTOFsplash10-0006-0900000000-d24a49d9605397f62c692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromocatechol 40V, Positive-QTOFsplash10-0gc3-2900000000-c8d064c9da23708459282021-09-22Wishart 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 IDC14843
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28487
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00973
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available