Standard Compound Records

Database Entry: cq_01101

2D-Structure

3D-Structure

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Basic Information

Name:4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate
Synonyms:4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate;2-Quinolinecarboxylic acid, 4-hydroxy-;4-Hydroxyquinaldic acid;4-Hydroxyquinaldinic acid;4-Hydroxyquinoline-2-carboxylic acid;492-27-3;CCRIS 4428;EINECS 207-751-5;KYNURENIC ACID;Kinurenic acid;Kynuronic acid;NSC 58973;Quinaldic acid, 4-hydroxy- (8CI);Quinurenic acid;4-oxo-1H-quinoline-2-carboxylic acid;HMDB00715;;2-Carboxy-4-hydroxyquinoline;4-Hydroxyquinaldate;4-Hydroxyquinaldinate;4-Hydroxyquinoline-2-carboxylate;4-hydroxy-Quinaldate;4-hydroxy-Quinaldic acid
Molecular Weight:189.16748
Formula:C10H7NO3
CAS:492-27-3
Isomeric SMILES:C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
InChI:InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Experimental Water Solubility:
Predicted Water Solubility:0.265 mg/mL [MEYLAN,WM et al. (1996)]; 0.965 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.16 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]; 1.54 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01717
PubChem SID:153561
PubChem CID:3845
ChemIDplus:000492273
CHEBI:18344
HMDB:|HMDB00715|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00398 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00715||

HMDB_EXPERIMENTAL_HSQC: HMDB00715||

HMDB_PREDICTED_HNMR: HMDB00715 ||

HMDB_PREDICTED_CNMR: HMDB00715 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141413,16,411119.5N_AN_AN_A
2C3131314,15,322135.5N_AN_AN_A
3C3161614,21,633130.5N_AN_AN_A
4C3151513,20,544117.0N_AN_AN_A
5C3171718,19,755113.5N_AN_AN_A
6C4212116,20,1866130.0N_AN_AN_A
7C4202015,21,1177149.0N_AN_AN_A
8C4181817,21,999182.0N_AN_AN_A
9C4191917,12,1188139.0N_AN_AN_A
10C4121219,10,81010162.5N_AN_AN_A
11N111120,19,21111N_AN_AN_AN_A
12O101012,11313N_AN_AN_AN_A
13O99181212N_AN_AN_AN_A
14O88121413N_AN_AN_AN_A
15H4414N_AN_A6.94N_AN_AN_A
16H3313N_AN_A7.45N_AN_AN_A
17H6616N_AN_A7.78N_AN_AN_A
18H5515N_AN_A6.88N_AN_AN_A
19H7717N_AN_A7.19N_AN_AN_A
20H2211N_AN_A4.0N_AN_AN_A
21H1110N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00715||

C12N14 Mass data:189.042593096
C13N14 Mass data:199.076141474
C12N15 Mass data:190.039627989
C13N15 Mass data:200.073176367

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:Fridge C UW Box 2 F4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: