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Showing metabocard for 2,4-Quinolinediol (HMDB0245468)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:32:04 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245468
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Quinolinediol
Description2,4-Quinolinediol, also known as 4-hydroxycarbostyril or DHQ quinolinol, belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. 2,4-Quinolinediol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2,4-Quinolinediol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-quinolinediol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Quinolinediol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245468 (2,4-Quinolinediol)


  Mrv1533004161501592D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245468 (2,4-Quinolinediol)

HMDB0245468
     RDKit          3D
2,4-Quinolinediol
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0822   -2.0998   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.2870   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.0437   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.9731    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.2968    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    0.4999    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.3968    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8937    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -0.4421    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.3328   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -0.8582   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.6954   -0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.4012   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    3.0141    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.4497    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.6017    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -0.7688    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -2.3781   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -2.7087   -0.2532 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 11  6  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
M  END
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3D SDF for HMDB0245468 (2,4-Quinolinediol)


  Mrv1533004161501592D          

 12 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245468

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)

> <INCHI_KEY>
HDHQZCHIXUUSMK-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.16

> <EXACT_MASS>
161.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.714325261319729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.8435954426666665

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.867888067370124

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.30527521174524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.668633390744934

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
47.1715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyquinolin-2(1H)-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245468 (2,4-Quinolinediol)

HMDB0245468
     RDKit          3D
2,4-Quinolinediol
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.0822   -2.0998   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.2870   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    0.0437   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.9731    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    2.2968    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    0.4999    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    1.3968    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8937    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -0.4421    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.3328   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -0.8582   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.6954   -0.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    0.4012   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    3.0141    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.4497    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.6017    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -0.7688    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -2.3781   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -2.7087   -0.2532 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 11  6  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 12 19  1  0
M  END
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PDB for HMDB0245468 (2,4-Quinolinediol)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0245468 (2,4-Quinolinediol)

COMPND    HMDB0245468
HETATM    1  O1  UNL     1       3.082  -2.100  -0.248  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.100  -1.287  -0.156  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.418   0.044  -0.044  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.371   0.973   0.059  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.729   2.297   0.170  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.080   0.500   0.043  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.964   1.397   0.143  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.259   0.894   0.124  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.558  -0.442   0.011  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.516  -1.333  -0.088  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.224  -0.858  -0.072  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.834  -1.695  -0.167  1.00  0.00           N  
HETATM   13  H1  UNL     1       3.435   0.401  -0.032  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.049   3.014   0.247  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.792   2.450   0.233  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.072   1.602   0.203  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.604  -0.769   0.003  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.740  -2.378  -0.177  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.631  -2.709  -0.253  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5    6
CONECT    5   14
CONECT    6    7    7   11
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12
CONECT   12   19
END
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SMILES for HMDB0245468 (2,4-Quinolinediol)

OC1=CC(=O)NC2=CC=CC=C12
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INCHI for HMDB0245468 (2,4-Quinolinediol)

InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-2(1H)-quinoloneChEBI
4-Hydroxy-2-quinolinoneChEBI
4-HydroxycarbostyrilChEBI
HydroxycarbostyrilChEBI
2,4-DihydroxyquinolineKegg
DHQ QuinolinolHMDB
Chemical FormulaC9H7NO2
Average Molecular Weight161.16
Monoisotopic Molecular Weight161.047678469
IUPAC Name4-hydroxy-1,2-dihydroquinolin-2-one
Traditional Name4-hydroxyquinolin-2(1H)-one
CAS Registry NumberNot Available
SMILES
OC1=CC(=O)NC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
InChI KeyHDHQZCHIXUUSMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroxyquinolones
Alternative Parents
Substituents
  • Hydroxyquinolone
  • Dihydroquinolone
  • Hydroxyquinoline
  • Dihydroquinoline
  • Hydroxypyridine
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.63ALOGPS
logP0.84ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.31ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.17 m³·mol⁻¹ChemAxon
Polarizability15.71 ųChemAxon
Number of Rings2ChemAxon
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-2H]-162.23130932474
DeepCCS[M+Na]+137.7630932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.232859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-QuinolinediolOC1=CC(=O)NC2=CC=CC=C122855.1Standard polar33892256
2,4-QuinolinediolOC1=CC(=O)NC2=CC=CC=C121896.5Standard non polar33892256
2,4-QuinolinediolOC1=CC(=O)NC2=CC=CC=C122009.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Quinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C)C2=CC=CC=C122074.0Semi standard non polar33892256
2,4-Quinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C)C2=CC=CC=C121912.9Standard non polar33892256
2,4-Quinolinediol,2TMS,isomer #1C[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C)C2=CC=CC=C121954.5Standard polar33892256
2,4-Quinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C122403.9Semi standard non polar33892256
2,4-Quinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C122330.0Standard non polar33892256
2,4-Quinolinediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C122240.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-0900000000-1d291c865419a2d72a752021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Quinolinediol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 10V, Positive-QTOFsplash10-03di-0900000000-d2b094746088a17847e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 20V, Positive-QTOFsplash10-03di-0900000000-a6c0f35b31ad57b6590c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 40V, Positive-QTOFsplash10-014l-9700000000-53b9c8c879a0576e8f1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 10V, Negative-QTOFsplash10-03di-0900000000-29ea448bd0cee5fb98df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 20V, Negative-QTOFsplash10-03di-0900000000-2402d71a37a1b37e82822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Quinolinediol 40V, Negative-QTOFsplash10-014l-6900000000-530f4db43566420e0fcc2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 IDC00026388
Chemspider ID6602
KEGG Compound IDC16716
BioCyc IDCPD-12840
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6864
PDB IDNot Available
ChEBI ID75926
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1164651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]