Standard Compound Records

Database Entry: cq_03000

2D-Structure

3D-Structure

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Basic Information

Name:Nicotinurate;Nicotinuric acid;Nicotinylglycine
Synonyms:Nicotinurate;Nicotinuric acid;Nicotinylglycine;583-08-4;EINECS 209-497-0;Glycine, N-(3-pyridinylcarbonyl)- (9CI);Glycine, N-nicotinoyl- (8CI);N-(Pyridin-3-ylcarbonyl)glycine;N-Nicotinylglycine;NSC 71273;Nicotinoylglycine;2-nicotinamidoacetic acid;2-(pyridin-3-ylcarbonylamino)ethanoic acid;2-(pyridine-3-carbonylamino)acetic acid;2-[[oxo-(3-pyridyl)methyl]amino]acetic acid;N-(3-pyridinylcarbonyl)-(9CI)-glycine;N-(3-pyridinylcarbonyl)-glycine;N-Nicotinurate;N-Nicotinuric acid;N-nicotinoyl-(8CI)-Glycine;N-nicotinoyl-Glycine;Nicotinoyl-glycine
Molecular Weight:180.16072
Formula:C8H8N2O3
CAS:583-08-4
Isomeric SMILES:C1=CC(=CN=C1)C(=O)NCC(=O)O
Canonical SMILES:C1=CC(=CN=C1)C(=O)NCC(=O)O
InChI:InChI=1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:4.46 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.23 [Predicted by ALOGPS]; -2.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05380
PubChem SID:210620
PubChem CID:68499
ChemIDplus:000583084
CHEBI:
HMDB:|HMDB03269|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|nicotinuric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00722 ||

HMDB_EXPERIMENTAL_HNMR: HMDB03269||

HMDB_EXPERIMENTAL_HSQC: HMDB03269||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171618,14,511125.0N_AN_AN_A
2C3181717,20,622138.0N_AN_AN_A
3C3141317,12,333148.0N_AN_AN_A
4C3151420,12,444153.5N_AN_AN_A
5C2212016,13,7,85543.0N_AN_AN_A
6C4201918,15,1966130.5N_AN_AN_A
7C4161521,11,977173.0N_AN_AN_A
8C4191820,13,1088168.0N_AN_AN_A
9N121114,1599N_AN_AN_AN_A
10N131221,19,21010N_AN_AN_AN_A
11O111016,11111N_AN_AN_AN_A
12O98161211N_AN_AN_AN_A
13O109191313N_AN_AN_AN_A
14H7721N_AN_A3.9N_AN_AN_A
15H8721N_AN_A3.9N_AN_AN_A
16H5517N_AN_A7.55N_AN_AN_A
17H6618N_AN_A8.13N_AN_AN_A
18H3314N_AN_A8.76N_AN_AN_A
19H4415N_AN_A8.93N_AN_AN_A
20H2213N_AN_A8.14N_AN_AN_A
21H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03269||

C12N14 Mass data:180.053492134
C13N14 Mass data:188.080330836
C12N15 Mass data:182.04756192
C13N15 Mass data:190.074400622

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 4 A1
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: