Trigonelline (Compound)
Go to Compound classificationID | 1582 |
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Name | Trigonelline |
Synonyms | N-Methylnicotinate; N'-Methylnicotinate; 1-Methylnicotinate; Betaine nicotinate; Caffearine |
Structure | |
Description | Metabolite of niacin with no vitamin activity. Occurs in many plants; abundant in coffee. |
Classification | Compounds > Chemical entities > Organic compounds > Alkaloids and derivatives |
CAS number | 535-83-1 |
PubChem ID | 5570 |
ChEBI ID | 18123 |
FooDB ID | |
HMDB ID | HMDB0000875 |
Chemical data
MolDBi data
IUPAC Name | 1-methylpyridin-1-ium-3-carboxylate |
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Traditional IUPAC Name | trigonelline |
Formula | C7H7NO2 |
InChI | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 |
InChI Key | WWNNZCOKKKDOPX-UHFFFAOYSA-N |
Molecular weight | 137.136 |
Exact mass | 137.047678473 |
SMILES | C[N+]1=CC=CC(=C1)C([O-])=O |
ClassyFire Taxonomy
Description | belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
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Kingdom | Organic compounds |
Super Class | Alkaloids and derivatives |
Class | Not Available |
Sub Class | Not Available |
Direct Parent | Alkaloids and derivatives |
Alternative Parents |
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Publications with Trigonelline
ID | Title | First author | Authors | Year | Journal | Volume | Issue | Pages | PubMed ID | DOI | Study design | No. of Biomarkers | No. of Intake values | No. of Concentration values | No. of Reproducibility values | No. of Correlation values | No. of Metabolomic associations | No. of Microbiota associations | No. of Cancer associations |
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Biomarker data
Measurements of Trigonelline in biospecimens
Concentration values
ID | Parent ID | Depth | Subject group | Population | Country | Cohort | Biomarker Time definition | Biospecimen | Analytical method | Biomarker | Biomarker detail | Measurement size | Detected (nb) | Detected (%) | Detected only? | Arithmethic mean | Arithmethic SD | Geometric mean | Geometric SD | Min | Min (detected) | Percentile_05 | Percentile_10 | Percentile_25 | Median | Percentile_75 | Percentile_90 | Percentile_95 | Max | Interquartile range | Mean 95% CI lower | Mean 95% CI upper | GMean 95% CI lower | GMean 95% CI upper | Unit | Converted arithmetic mean | Converted geometric mean | Converted median | Converted unit | Adjustment type | Adjusted on | Regressed on | Expressed as | Publication |
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Reproducibility values
ID | Excretion ID | Subject group | Population | Country | Cohort | Biomarker Time definition | Biospecimen | Analytical method | Biomarker | Biomarker detail | Arithmetic mean | Geometric mean | Median | Unit | Adjusted on | Reproducibility size | ICC | ICC 95% CI lower | ICC 95% CI upper | CV% WS | CV% BS | VAR WS | VAR BS | Publication |
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Associations of Trigonelline with exposures
Correlation values
ID | Intake ID | Excretion ID | Subject group | Population | Country | Cohort | Intake Time definition | Intake Assessment method | Intake | Intake detail | Supplement intakes included? | Intake Arithmetic mean | Intake Geometric mean | Intake Median | Intake Unit | Intake Adjusted on | Biomarker Time definition | Biospecimen | Analytical method | Biomarker | Biomarker detail | Biomarker Arithmetic mean | Biomarker Geometric mean | Biomarker Median | Biomarker Unit | Biomarker Adjusted on | Correlation size | Correlation type | Correlation value | Correlation 95% CI lower | Correlation 95% CI upper | Correlation p-value | Significant? | Measurement adjustment | Deattenuated? | Covariates | Publication |
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Metabolomic associations
ID | Intake ID | Excretion ID | Subject group | Population | Country | Cohort | No. of subjects | Intake Assessment method | Intake | Intervention dose | Biospecimen | Analytical method | Biomarker | Structural identification | Feature selection | Area under curve | Sensitivity | Specificity | PLS-DA VIP | Beta coefficient | Beta coefficient p-value | ANOVA p-value | Publication |
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Microbiota associations
ID | Biomarker | Experimental evidence | Organism | Biospecimen | Antibiotic | Bacterial source | Substrate | Publication |
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Associations of Trigonelline with cancer risk
Cancer associations
ID | Excretion ID | Subject group | Population | Country | Cohort | No. of subjects | No. of cases | No. of controls | Biospecimen | Analytical method | Biomarker | Biomarker detail | Cancer | Study design | Publication |
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Exposure data
Measurements of Trigonelline exposures in populations
Intake values
ID | Parent ID | Depth | Subject group | Population | Country | Cohort | Intake Time definition | Intake assessment tool | Intake food coverage | Intake time coverage | Intake Assessment method | Intake | Intake detail | Food description | Supplement intakes included? | Measurement size | Detected (nb) | Detected (%) | Detected only? | Arithmethic mean | Arithmethic SD | Geometric mean | Geometric SD | Min | Min (detected) | Percentile_05 | Percentile_10 | Percentile_25 | Median | Percentile_75 | Percentile_90 | Percentile_95 | Max | Interquartile range | Mean 95% CI lower | Mean 95% CI upper | GMean 95% CI lower | GMean 95% CI upper | Unit | Converted arithmetic mean | Converted geometric mean | Converted median | Converted unit | Adjustment type | Adjusted on | Regressed on | Expressed as | Publication |
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Associations of Trigonelline exposures with biomarkers
Correlation values
ID | Intake ID | Excretion ID | Subject group | Population | Country | Cohort | Intake Time definition | Intake Assessment method | Intake | Intake detail | Supplement intakes included? | Intake Arithmetic mean | Intake Geometric mean | Intake Median | Intake Unit | Intake Adjusted on | Biomarker Time definition | Biospecimen | Analytical method | Biomarker | Biomarker detail | Biomarker Arithmetic mean | Biomarker Geometric mean | Biomarker Median | Biomarker Unit | Biomarker Adjusted on | Correlation size | Correlation type | Correlation value | Correlation 95% CI lower | Correlation 95% CI upper | Correlation p-value | Significant? | Measurement adjustment | Deattenuated? | Covariates | Publication |
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