Dataset
Caffeine
Chemical Info
InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
---|---|
SMILES | Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 |
InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
Molecular Formula | C8H10N4O2 |
Exact Mass | 194.080 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00568 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:41:23.280532 |
MetadataModified | 2024-01-11T16:41:23.461594 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
DB00201 | DrugBank |
C07481 | KEGG Ligand |
CHEMBL113 | ChEMBL |
407 | Guide to Pharmacology |
27732 | ChEBI |
CFF | PDBe |
27517656 | eMolecules |
493944 | eMolecules |
CAFFEINE | rxnorm |
ZINC000000001084 | ZINC |
CAFFEINE CITRATE | rxnorm |
VIVARIN | rxnorm |
CAFFEINE | DailyMed |
10849 | BindingDB |
CAFCIT | rxnorm |
ANHYDROUS CAFFEINE | clinicaltrials |
CAFCIT | clinicaltrials |
CAFFEINE | clinicaltrials |
CAFFEINE CITRATE | clinicaltrials |
PEYONA | clinicaltrials |
DTXSID0020232 | EPA CompTox Dashboard |
463 | DrugCentral |
MTBLC27732 | Metabolights |
51266 | Brenda |
7965 | Brenda |
882 | Brenda |
HMDB0001847 | Human Metabolome Database |
207635 | Brenda |
207634 | Brenda |
27732 | Rhea |
caffeine | DailyMed |
2519 | PubChem |
PD002448 | ProbesDrugs |
caffeine | Atlas |
3G6A5W338E | FDA SRS |
14772978 | PubChem: Thomson Pharma |
58-08-2 | ACToR |
PA448710 | PharmGKB |
LSM-2026 | LINCS |
MCULE-3362813910 | Mcule |
J2.330B | Nikkaji |
10016316 | NMRShiftDB |
SCHEMBL5671 | SureChEMBL |
NIWFEE | CCDC |
The data in this table is sourced from UniChem at EBI. |