Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:15:59 UTC

Update Date

2023-02-21 17:23:22 UTC

HMDB ID

HMDB0033528

Secondary Accession Numbers

HMDB33528

Metabolite Identification

Common Name

4,6-Dihydroxy-2-quinolinecarboxylic acid

Description

4,6-Dihydroxy-2-quinolinecarboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 4,6-Dihydroxy-2-quinolinecarboxylic acid has been detected, but not quantified in, fats and oils. This could make 4,6-dihydroxy-2-quinolinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4,6-Dihydroxy-2-quinolinecarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 04091307432D          

 15 16  0  0  0  0            999 V2000
   -4.2821   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033528

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)

> <INCHI_KEY>
CQUUHDQRJWXDPY-UHFFFAOYSA-N

> <FORMULA>
C10H7NO4

> <MOLECULAR_WEIGHT>
205.1669

> <EXACT_MASS>
205.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.066219389530655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.2739911296666666

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26322105201768

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8473105551072453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3220036307341188

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
54.30490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxykynurenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-13         0                                  
HETATM    1  C   UNK     0      -7.993  -5.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.327  -6.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.327  -8.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.993  -9.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.660  -8.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.660  -6.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.660  -3.630   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.993  -4.400   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.326  -5.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.326  -4.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.992  -6.710   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.660  -2.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.326  -1.320   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.993  -1.320   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.993 -10.560   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    9    1                                                  
CONECT    7    8   10   12                                                  
CONECT    8    1    7                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,6-Dihydroxy-2-quinolinecarboxylate	Generator
1,4-dihydro-6-Hydroxy-4-oxo-2-quinolinecarboxylic acid, 9ci	HMDB
6-Hydroxykynurenic acid	HMDB
6-Hydroxykynurenate	Generator

Chemical Formula

C₁₀H₇NO₄

Average Molecular Weight

205.1669

Monoisotopic Molecular Weight

205.037507717

IUPAC Name

6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

Traditional Name

6-hydroxykynurenic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1

InChI Identifier

InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)

InChI Key

CQUUHDQRJWXDPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-2-carboxylic acid
Dihydroquinolone
Hydroxyquinoline
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0033528)

Source

Exogenous

Exogenous (HMDB: HMDB0033528)

Food

Food (HMDB: HMDB0033528)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033528)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	287 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.3 m³·mol⁻¹	ChemAxon
Polarizability	19.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.095	31661259
DarkChem	[M-H]-	145.746	31661259
DeepCCS	[M+H]+	135.722	30932474
DeepCCS	[M-H]-	133.364	30932474
DeepCCS	[M-2H]-	168.082	30932474
DeepCCS	[M+Na]+	143.479	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Dihydroxy-2-quinolinecarboxylic acid	OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1	2864.2	Standard polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid	OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1	1861.9	Standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid	OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1	2459.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2[NH]1	2278.4	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C(C(=O)O)=CC(=O)C2=C1	2282.5	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)O)=CC(=O)C2=CC(O)=CC=C21	2283.1	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2[NH]1	2303.3	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1[Si](C)(C)C	2293.4	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C=C(C(=O)O)N2[Si](C)(C)C	2347.5	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	2348.0	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	2439.3	Standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2[NH]1	2523.4	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C(C(=O)O)=CC(=O)C2=C1	2549.5	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=CC(=O)C2=CC(O)=CC=C21	2523.2	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2[NH]1	2820.4	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1[Si](C)(C)C(C)(C)C	2744.4	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C=C(C(=O)O)N2[Si](C)(C)C(C)(C)C	2839.0	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3006.7	Semi standard non polar	33892256
4,6-Dihydroxy-2-quinolinecarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3066.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-0910000000-d884a54c845a02e6c0b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0259-4092000000-b7ba882d7d781a36e4c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Positive-QTOF	splash10-0a4i-0590000000-1b3db11309d25e1a379b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Positive-QTOF	splash10-03di-0920000000-28220437184664f79fff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Positive-QTOF	splash10-03di-0900000000-4cc80cfcfc1effe15c91	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Negative-QTOF	splash10-0udi-0390000000-fc99faf0ea2b2b20d575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Negative-QTOF	splash10-0w29-0970000000-b0a6b0dec0ca6c718d6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Negative-QTOF	splash10-08fr-2900000000-3c18eae53a0aa07cebbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Negative-QTOF	splash10-03di-0900000000-b44dbf0aa7e0d2b66dce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Negative-QTOF	splash10-03di-0900000000-46309f364e5159f20898	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Negative-QTOF	splash10-001i-0900000000-010defeb34aa99c684bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 10V, Positive-QTOF	splash10-0a4r-0690000000-dd64869199a0e5469f2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 20V, Positive-QTOF	splash10-03di-0900000000-89f18e0e55bdcf5c9a2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Dihydroxy-2-quinolinecarboxylic acid 40V, Positive-QTOF	splash10-053r-0900000000-d5db8b4fca98b4599b60	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440752

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,6-Dihydroxy-2-quinolinecarboxylic acid (HMDB0033528)

MOL for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D MOL for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D SDF for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D-SDF for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

PDB for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D PDB for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

SMILES for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

INCHI for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

Structure for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

3D Structure for HMDB0033528 (4,6-Dihydroxy-2-quinolinecarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra