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Showing metabocard for Quinolacetic acid (HMDB0240257)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-02-28 20:23:00 UTC
Update Date2023-02-21 17:33:47 UTC
HMDB IDHMDB0240257
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinolacetic acid
DescriptionQuinolacetic acid is a by-product of the partially defective enzyme, 4-hydroxyphenylpyruvate dioxygenase (PMID: 6619234 ). When present in sufficiently high levels, quinolacetic acid can act as an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of quinolacetic acid are associated with hawkinsinuria (PMID: 6619234 ). Hawkinsinuria is characterized by the inability to break down the amino acid tyrosine. The features of this condition usually appear around the time infants are weaned off breast milk and begin to use formula. The signs and symptoms may include the following: failure to gain weight and grow at the expected rate (failure to thrive), abnormally high acid levels in the blood (acidosis), and fine or sparse hair. Hawkinsin is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated hawkinsinuria. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures.
Structure
Data?1677000827
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240257 (Quinolacetic acid)


  Mrv1652302281821312D          

 12 12  0  0  0  0            999 V2000
10001.351310001.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.780910001.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.637410001.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4967 9999.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.924510001.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9245 9999.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9  6  2  0  0  0  0
 12  5  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240257 (Quinolacetic acid)

HMDB0240257
     RDKit          3D
Quinolacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6811    0.6514    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.3576    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.9199   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.1686   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.2445   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.0038   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -0.8770    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.1427    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.3437   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.9205    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    1.0341    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    1.3178    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.6367   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.1478   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.0824   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.8049   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -1.1299    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.1583    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.7858    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    2.2961    1.0093 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0240257 (Quinolacetic acid)


  Mrv1652302281821312D          

 12 12  0  0  0  0            999 V2000
10001.351310001.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.780910001.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.066010000.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.637410001.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4967 9999.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.924510001.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.210010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9245 9999.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.639010000.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9  6  2  0  0  0  0
 12  5  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240257

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1(O)C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)

> <INCHI_KEY>
RFJUCKOEXRTZPN-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.024644137915034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.04770239533333312

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.953810531470687

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065688409320586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3819778395846116

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
42.4691

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240257 (Quinolacetic acid)

HMDB0240257
     RDKit          3D
Quinolacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6811    0.6514    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.3576    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.9199   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.1686   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.2445   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.0038   -1.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -0.8770    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.1427    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.3437   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401    0.9205    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    1.0341    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465    1.3178    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.6367   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.1478   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.0824   -2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.8049   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -1.1299    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.1583    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    1.7858    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    2.2961    1.0093 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0240257 (Quinolacetic acid)

HEADER    PROTEIN                                 28-FEB-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-FEB-18         0                                  
HETATM    1  C   UNK     0    8669.1898669.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.5238668.234   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8671.8588669.003   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8670.5238666.695   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8667.8578669.772   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8663.8608665.927   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.5268669.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.1928668.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.1928666.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.5268665.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.8608666.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.8608668.235   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5   12                                                            
CONECT    6    9                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    6                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    5    1                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0240257 (Quinolacetic acid)

COMPND    HMDB0240257
HETATM    1  O1  UNL     1      -3.681   0.651   0.853  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.534   0.358   0.429  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.213  -0.920  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.005  -1.169  -0.611  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.122  -0.244  -0.517  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.546   0.004  -1.849  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.286  -0.877   0.235  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.373   0.143   0.273  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.110   0.344  -0.738  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.640   0.920   1.397  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.242   1.034   0.115  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.447   1.318   0.549  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.032  -1.637  -0.278  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.801  -2.148  -1.077  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.233  -0.082  -2.454  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.630  -1.805  -0.265  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.968  -1.130   1.260  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.588   1.158   1.638  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.562   1.786   0.221  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.637   2.296   1.009  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    7   11
CONECT    6   15
CONECT    7    8   16   17
CONECT    8    9    9   10
CONECT   10   18
CONECT   11   12   12   19
CONECT   12   20
END
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SMILES for HMDB0240257 (Quinolacetic acid)

OC(=O)CC1(O)C=CC(=O)C=C1
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INCHI for HMDB0240257 (Quinolacetic acid)

InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
QuinolacetateGenerator
Chemical FormulaC8H8O4
Average Molecular Weight168.148
Monoisotopic Molecular Weight168.042258738
IUPAC Name2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
Traditional Name(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CAS Registry Number55604-87-0
SMILES
OC(=O)CC1(O)C=CC(=O)C=C1
InChI Identifier
InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)
InChI KeyRFJUCKOEXRTZPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP0.048ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability15.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-132.95431661259
AllCCS[M+H]+135.95831661259
DeepCCS[M+H]+136.0230932474
DeepCCS[M-H]-133.25130932474
DeepCCS[M-2H]-169.43930932474
DeepCCS[M+Na]+144.73430932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.232859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Quinolacetic acidOC(=O)CC1(O)C=CC(=O)C=C13072.2Standard polar33892256
Quinolacetic acidOC(=O)CC1(O)C=CC(=O)C=C11300.9Standard non polar33892256
Quinolacetic acidOC(=O)CC1(O)C=CC(=O)C=C11605.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Quinolacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1(O)C=CC(=O)C=C11661.0Semi standard non polar33892256
Quinolacetic acid,1TMS,isomer #2C[Si](C)(C)OC1(CC(=O)O)C=CC(=O)C=C11758.2Semi standard non polar33892256
Quinolacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C)C=CC(=O)C=C11800.4Semi standard non polar33892256
Quinolacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1(O)C=CC(=O)C=C11938.2Semi standard non polar33892256
Quinolacetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1(CC(=O)O)C=CC(=O)C=C12011.3Semi standard non polar33892256
Quinolacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1(O[Si](C)(C)C(C)(C)C)C=CC(=O)C=C12258.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinolacetic acid 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 - Quinolacetic acid 10V, Positive-QTOFsplash10-0zfr-0900000000-b74e59f3f97c304eeeec2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 20V, Positive-QTOFsplash10-0a4i-0900000000-f9b2555f2482f77e52472019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 40V, Positive-QTOFsplash10-057i-9100000000-2a88148606d5002a77ed2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 10V, Negative-QTOFsplash10-00xr-0900000000-c796bc9c0c0b00401b982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 20V, Negative-QTOFsplash10-0601-0900000000-695ee30579653a8efd2a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 40V, Negative-QTOFsplash10-0a4j-9800000000-18e8d652c4fb6f0f70432019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 10V, Negative-QTOFsplash10-06dj-0900000000-7efa0d0f69626d635cb02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 20V, Negative-QTOFsplash10-0a4i-1900000000-39081639d57ec836aef12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 40V, Negative-QTOFsplash10-0a6r-9600000000-6c1bc32765f590952b1e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 10V, Positive-QTOFsplash10-0pw9-0900000000-dd348ad9926ba52359682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 20V, Positive-QTOFsplash10-0a4i-3900000000-a012b8b9b41e080c409e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolacetic acid 40V, Positive-QTOFsplash10-0pbc-9200000000-262583d93387842730882021-09-25Wishart 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 ID4955602
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinolacetic acid
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. Hocart CH, Halpern B, Hick LA, Wong CO: Hawkinsinuria--identification of quinolacetic acid and pyroglutamic acid during an acidotic phase. J Chromatogr. 1983 Jul 8;275(2):237-43. [PubMed:6619234 ]