Standard Compound Records

Database Entry: cq_00681

2D-Structure

3D-Structure

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Basic Information

Name:N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine
Synonyms:N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;3-Carboxy-1-methylpyridinium hydroxide inner salt;3-Carboxy-1-methylpyridinium hydroxide, inner salt;5-22-02-00143 (Beilstein Handbook Reference);535-83-1;60388-20-7;6138-41-6;BRN 3905114;Betain nicotinate;CCRIS 1332;Caffearine;Coffearin;Coffearine;EINECS 208-620-5;N-Methylnicotinic acid;Nicotinic acid N-methylbetaine;Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI);Trigenolline;Trigonellin;1-methylpyridine-5-carboxylate;HMDB00875;;1-Methyl-3-pyridiniumcarboxylate;3-carboxy-1-methyl-Pyridinium hydroxide inner salt;N'-Methylnicotinate;N'-Methylnicotinic acid
Molecular Weight:137.13598
Formula:C7H7NO2
CAS:535-83-1;60388-20-7;6138-41-6
Isomeric SMILES:C[N+]1=CC=CC(=C1)C(=O)[O-]
Canonical SMILES:C[N+]1=CC=CC(=C1)C(=O)[O-]
InChI:InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 0.329 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.30 [Predicted by ALOGPS]; -4.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01004
PubChem SID:210423
PubChem CID:5570
ChemIDplus:000535831
CHEBI:18123
HMDB:|HMDB00875|
PDB Component ID:
MetaCyc ID:|METHYLNICOTINATE|
UM-BBD ID:
BMRB ID:|trigonelline|

NMR related

MMCD Experimental_NMR: expnmr_00159 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00875||

HMDB_EXPERIMENTAL_HSQC: HMDB00875||

HMDB_PREDICTED_HNMR: HMDB00875 ||

HMDB_PREDICTED_CNMR: HMDB00875 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171516,6,7,81148.0N_AN_AN_A
2C311912,13,222129.0N_AN_AN_A
3C3121011,15,333146.0N_AN_AN_A
4C3131111,16,444151.5N_AN_AN_A
5C3141215,16,555147.0N_AN_AN_A
6C4151312,14,1066143.0N_AN_AN_A
7C410815,1,977177.0N_AN_AN_A
8N161417,13,1488N_AN_AN_AN_A
9O111099N_AN_AN_AN_A
10O9710109N_AN_AN_AN_A
11H6617N_AN_A0.86N_AN_AN_A
12H7617N_AN_A0.86N_AN_AN_A
13H8617N_AN_A0.86N_AN_AN_A
14H2211N_AN_A8.62N_AN_AN_A
15H3312N_AN_A9.46N_AN_AN_A
16H4413N_AN_A9.16N_AN_AN_A
17H5514N_AN_A9.68N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00875||

C12N14 Mass data:137.047678474
C13N14 Mass data:144.071162339
C12N15 Mass data:138.044713367
C13N15 Mass data:145.068197232

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: