Standard Compound Records

Database Entry: cq_00695

2D-Structure

3D-Structure

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Basic Information

Name:6-Hydroxynicotinate;6-Hydroxynicotinic acid
Synonyms:6-Hydroxynicotinate;6-Hydroxynicotinic acid;1,6-Dihydro-6-oxo-3-pyridinecarboxylic acid;2-Pyridone-5-carboxylic acid;3-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-;4588-15-2;5006-66-6;AI3-52404;EINECS 225-682-9;NSC 35054;NSC 53377;NSC 8620;Nicotinic acid, 1,6-dihydro-6-oxo- (8CI);6-oxo-1H-pyridine-3-carboxylic acid
Molecular Weight:139.1088
Formula:C6H5NO3
CAS:4588-15-2;5006-66-6
Isomeric SMILES:C1=CC(=O)NC=C1C(=O)O
Canonical SMILES:C1=CC(=O)NC=C1C(=O)O
InChI:InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:573 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.96 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01020
PubChem SID:215169
PubChem CID:72924
ChemIDplus:005006666
CHEBI:16168
HMDB:|HMDB02658|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00325 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141413,15,511139.0N_AN_AN_A
2C3131314,12,422119.0N_AN_AN_A
3C3101015,9,333135.0N_AN_AN_A
4C4151514,10,1144107.5N_AN_AN_A
5C4121213,9,755161.0N_AN_AN_A
6C4111115,8,666166.0N_AN_AN_A
7N9910,12,277N_AN_AN_AN_A
8O8811,199N_AN_AN_AN_A
9O771288N_AN_AN_AN_A
10O6611109N_AN_AN_AN_A
11H5514N_AN_A6.95N_AN_AN_A
12H4413N_AN_A6.43N_AN_AN_A
13H3310N_AN_A8.26N_AN_AN_A
14H229N_AN_A11.05N_AN_AN_A
15H118N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:139.026943032
C13N14 Mass data:145.047072059
C12N15 Mass data:140.023977925
C13N15 Mass data:146.044106952

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; baa; ban; bar; bat; bca; bce; bcl; bcz; bja; bld; bli; bsu; btk; cdi; ddha; dfru; dkla; dkwa; dmgr; dncr; dyli; eath; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; gvi; hsa; lic; lil; map; mlo; mmu; nph; oih; pma; pmm; pmt; pub; rba; rpa; sil; sme; syn; syw; tth; ttj; vfi; aeh; ape; azo; bma; bpm; bps; bte; btl; dre; epba; fal; gfo; hwa; ko; mav; msm; mxa; osa; pmi; pol; rde; ret; reu; rme; sru; sye; syg; tcx; ter; afm; ani; aor; bbt; bra; cfa; dcin; dtni; fps; gga; llm; pic; sit; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: