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Showing metabocard for 2-Hydroxy-4-imino-2,5-cyclohexadienone (HMDB0031713)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:59 UTC
Update Date2023-02-21 17:21:14 UTC
HMDB IDHMDB0031713
Secondary Accession Numbers
  • HMDB31713
Metabolite Identification
Common Name2-Hydroxy-4-imino-2,5-cyclohexadienone
Description2-Hydroxy-4-imino-2,5-cyclohexadienone, also known as 2-hydroxy-1,4-benzoquinone-4-imine or 4-amino-3,5-cyclohexadiene-1,2-dione, belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship. Based on a literature review very few articles have been published on 2-Hydroxy-4-imino-2,5-cyclohexadienone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)


  Mrv0541 05061306052D          

  9  9  0  0  0  0            999 V2000
   -0.9079    0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    0.7841    0.0000 N   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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

HMDB0031713
     RDKit          3D
2-Hydroxy-4-imino-2,5-cyclohexadienone
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9857   -1.7290   -0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.8251   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.5979   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.5030    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.1289    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.9822    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.2888    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.7049    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.1957    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -1.4127   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.8776   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    2.5700   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.2459   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -2.2575    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)


  Mrv0541 05061306052D          

  9  9  0  0  0  0            999 V2000
   -0.9079    0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    0.7841    0.0000 N   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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031713

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=N)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,7,9H

> <INCHI_KEY>
FYWMPJHTFWPBOS-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.180876763110977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-iminocyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.7474252787921858

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.292889988469748

> <JCHEM_PKA_STRONGEST_BASIC>
11.537024841897933

> <JCHEM_POLAR_SURFACE_AREA>
61.15

> <JCHEM_REFRACTIVITY>
45.468199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-iminocyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

HMDB0031713
     RDKit          3D
2-Hydroxy-4-imino-2,5-cyclohexadienone
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9857   -1.7290   -0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.8251   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    0.5979   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.5030    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.1289    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8879    1.9822    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.2888    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.7049    0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -1.1957    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -1.4127   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    0.8776   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    2.5700   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318   -0.2459   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -2.2575    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  8 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -1.695   1.464   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.082   0.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.469   1.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.702   0.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.702  -0.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.469  -1.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.082  -0.847   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.695  -1.618   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -7.090   1.464   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

COMPND    HMDB0031713
HETATM    1  N1  UNL     1      -1.986  -1.729  -0.195  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.079  -0.825  -0.084  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.397   0.598  -0.105  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.433   1.503   0.013  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.969   1.129   0.167  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.888   1.982   0.279  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.292  -0.289   0.189  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.600  -0.705   0.332  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.327  -1.196   0.071  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.975  -1.413  -0.303  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.440   0.878  -0.220  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.665   2.570  -0.003  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.332  -0.246  -0.226  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.568  -2.258   0.087  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    9
CONECT    3    4    4   11
CONECT    4    5   12
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   13
CONECT    9   14
END
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SMILES for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

OC1=CC(=N)C=CC1=O
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INCHI for HMDB0031713 (2-Hydroxy-4-imino-2,5-cyclohexadienone)

InChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,7,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-1,4-benzoquinone-4-imineHMDB
4-Amino-3,5-cyclohexadiene-1,2-dioneHMDB
490 QuinoneHMDB
Chemical FormulaC6H5NO2
Average Molecular Weight123.1094
Monoisotopic Molecular Weight123.032028409
IUPAC Name2-hydroxy-4-iminocyclohexa-2,5-dien-1-one
Traditional Name2-hydroxy-4-iminocyclohexa-2,5-dien-1-one
CAS Registry Number74331-93-4
SMILES
OC1=CC(=N)C=CC1=O
InChI Identifier
InChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,7,9H
InChI KeyFYWMPJHTFWPBOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuinonimines
Direct ParentP-quinonimines
Alternative Parents
Substituents
  • P-quinonimine
  • Cyclic ketone
  • Ketone
  • Ketimine
  • Enol
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Imine
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
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 Solubility3.2 g/LALOGPS
logP-0.16ALOGPS
logP-1.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.29ChemAxon
pKa (Strongest Basic)11.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.47 m³·mol⁻¹ChemAxon
Polarizability11.18 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]+123.9930932474
DeepCCS[M-H]-121.00430932474
DeepCCS[M-2H]-157.71130932474
DeepCCS[M+Na]+132.56130932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-121.232859911
AllCCS[M+Na-2H]-123.232859911
AllCCS[M+HCOO]-125.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-imino-2,5-cyclohexadienoneOC1=CC(=N)C=CC1=O2585.2Standard polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienoneOC1=CC(=N)C=CC1=O1193.2Standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienoneOC1=CC(=N)C=CC1=O1441.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-imino-2,5-cyclohexadienone,1TMS,isomer #1C[Si](C)(C)OC1=CC(=N)C=CC1=O1603.8Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,1TMS,isomer #2C[Si](C)(C)N=C1C=CC(=O)C(O)=C11608.1Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,2TMS,isomer #1C[Si](C)(C)N=C1C=CC(=O)C(O[Si](C)(C)C)=C11619.6Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,2TMS,isomer #1C[Si](C)(C)N=C1C=CC(=O)C(O[Si](C)(C)C)=C11478.0Standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=N)C=CC1=O1833.3Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C(O)=C11853.3Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C12156.2Semi standard non polar33892256
2-Hydroxy-4-imino-2,5-cyclohexadienone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C(O[Si](C)(C)C(C)(C)C)=C11875.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9000000000-5a1d9d2557f67d83a4702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone GC-MS (1 TMS) - 70eV, Positivesplash10-008c-9400000000-53f2671f355b9f97aeda2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 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-Hydroxy-4-imino-2,5-cyclohexadienone 10V, Positive-QTOFsplash10-00di-0900000000-ae860fd7ebd60df0ba802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 20V, Positive-QTOFsplash10-00di-3900000000-eea6b4f6be61af98df3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 40V, Positive-QTOFsplash10-0udi-9000000000-56038fadf16c3b1f81ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 10V, Negative-QTOFsplash10-00di-0900000000-8e180c10d8cc27edc1432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 20V, Negative-QTOFsplash10-00di-2900000000-b59039d2f59811b48b312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 40V, Negative-QTOFsplash10-01bc-9300000000-0614484ba9014fa9210f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 10V, Negative-QTOFsplash10-00di-1900000000-16aab8b1117d14f484612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 20V, Negative-QTOFsplash10-00dl-9500000000-fa8b95ccb28c6900299a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 40V, Negative-QTOFsplash10-0f6x-9000000000-a48b5ac30a91e22b498d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 10V, Positive-QTOFsplash10-00di-1900000000-d7a58132e8a8e32d9fd72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 20V, Positive-QTOFsplash10-00di-9500000000-2af7df42e4fab7d0a2702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-imino-2,5-cyclohexadienone 40V, Positive-QTOFsplash10-0udi-9000000000-496f93eacae276e1fbe22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB008376
KNApSAcK IDC00054198
Chemspider ID30776915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .