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Showing metabocard for 4-Bromo-3,5-cyclohexadiene-1,2-dione (HMDB0062395)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:13:46 UTC
Update Date2023-02-21 17:30:50 UTC
HMDB IDHMDB0062395
Secondary Accession Numbers
  • HMDB62395
Metabolite Identification
Common Name4-Bromo-3,5-cyclohexadiene-1,2-dione
Description4-Bromo-3,5-cyclohexadiene-1,2-dione, also known as 4-bromo-1,2-Benzoquinone, is classified as a member of the O-benzoquinones. O-benzoquinones are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. 4-Bromo-3,5-cyclohexadiene-1,2-dione is considered to be slightly soluble (in water) and basic
Structure
Data?1677000650
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)


  Mrv1652303211707132D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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 O   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
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3D MOL for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

HMDB0062395
     RDKit          3D
4-Bromo-3,5-cyclohexadiene-1,2-dione
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.7113    0.3184    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.1777    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.1524   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.3268   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -0.1504   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.4007   -0.0222 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    1.0873    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.3619    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    2.4944    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -2.0485   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.3197   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.9588    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)


  Mrv1652303211707132D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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 O   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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>
HMDB0062395

> <DATABASE_NAME>
hmdb

> <SMILES>
BrC1=CC(=O)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <INCHI_KEY>
LTHKZYVCVXHKLZ-UHFFFAOYSA-N

> <FORMULA>
C6H3BrO2

> <MOLECULAR_WEIGHT>
186.992

> <EXACT_MASS>
185.931642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.100645614843382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromocyclohexa-3,5-diene-1,2-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.7299632946666663

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.540165055046646

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
38.7132

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H3BrO2

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

HMDB0062395
     RDKit          3D
4-Bromo-3,5-cyclohexadiene-1,2-dione
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.7113    0.3184    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.1777    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -1.1524   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.3268   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -0.1504   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.4007   -0.0222 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8396    1.0873    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.3619    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    2.4944    0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -2.0485   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.3197   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.9588    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

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 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+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                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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 HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

COMPND    HMDB0062395
HETATM    1  O1  UNL     1      -2.711   0.318   0.018  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.473   0.178   0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.869  -1.152  -0.004  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.448  -1.327  -0.014  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.327  -0.150  -0.009  1.00  0.00           C  
HETATM    6 BR1  UNL     1       3.225  -0.401  -0.022  1.00  0.00          BR  
HETATM    7  C5  UNL     1       0.840   1.087   0.004  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.598   1.362   0.015  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.094   2.494   0.027  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.497  -2.048  -0.008  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.904  -2.320  -0.025  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.499   1.959   0.007  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    7    7
CONECT    7    8   12
CONECT    8    9    9
END
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SMILES for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

BrC1=CC(=O)C(=O)C=C1
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INCHI for HMDB0062395 (4-Bromo-3,5-cyclohexadiene-1,2-dione)

InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-bromo-1,2-BenzoquinoneKEGG
Chemical FormulaC6H3BrO2
Average Molecular Weight186.992
Monoisotopic Molecular Weight185.931642
IUPAC Name4-bromocyclohexa-3,5-diene-1,2-dione
Traditional NameC6H3BrO2
CAS Registry NumberNot Available
SMILES
BrC1=CC(=O)C(=O)C=C1
InChI Identifier
InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChI KeyLTHKZYVCVXHKLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-benzoquinones
Alternative Parents
Substituents
  • O-benzoquinone
  • Vinylogous halide
  • Bromoalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl bromide
  • Organic oxide
  • Hydrocarbon derivative
  • Organobromide
  • Organohalogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.46 g/lALOGPS
LogP0.89ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.89ALOGPS
logP1.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.71 m³·mol⁻¹ChemAxon
Polarizability13.1 ųChemAxon
Number of Rings1ChemAxon
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+H]+126.5130932474
DeepCCS[M-H]-122.6830932474
DeepCCS[M-2H]-160.07330932474
DeepCCS[M+Na]+135.61330932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-135.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.5.05 minutes32390414
Predicted by Siyang on May 30, 20229.9613 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.81 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1105.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid113.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid255.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid334.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid412.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)278.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid769.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid248.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid922.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate574.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA338.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water138.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Bromo-3,5-cyclohexadiene-1,2-dioneBrC1=CC(=O)C(=O)C=C11990.4Standard polar33892256
4-Bromo-3,5-cyclohexadiene-1,2-dioneBrC1=CC(=O)C(=O)C=C11221.6Standard non polar33892256
4-Bromo-3,5-cyclohexadiene-1,2-dioneBrC1=CC(=O)C(=O)C=C11295.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5900000000-04e70ad16ae9650eb2e72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 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-Bromo-3,5-cyclohexadiene-1,2-dione 10V, Positive-QTOFsplash10-000i-0900000000-61e18bce026dfc00c01f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 20V, Positive-QTOFsplash10-000i-0900000000-8a46837ed07be0140da62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 40V, Positive-QTOFsplash10-0zi0-3900000000-ae70899f689fc17fd7292017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 10V, Negative-QTOFsplash10-001i-0900000000-0040b35a2b520d32f3552017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 20V, Negative-QTOFsplash10-001i-0900000000-25eb36d1570d8bada2172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 40V, Negative-QTOFsplash10-053r-3900000000-f8c076d7f6fc96cbadf72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 10V, Positive-QTOFsplash10-000i-0900000000-8f0a9cc75b9aca46ce6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 20V, Positive-QTOFsplash10-000i-0900000000-42f2df81dc313295a1752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 40V, Positive-QTOFsplash10-056r-3900000000-d2a9b81007c974fbb0712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 10V, Negative-QTOFsplash10-001i-0900000000-33fd18399d5026cb64002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 20V, Negative-QTOFsplash10-057i-5900000000-4126399c987a983d8b6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Bromo-3,5-cyclohexadiene-1,2-dione 40V, Negative-QTOFsplash10-004i-9200000000-7a8fb3e10f6936b8dd712021-09-24Wishart 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+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 IDC14846
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954065
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00972
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available