Dataset
caffeine.noesy
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 | CN1C(=O)C2=C(N=CN2C)N(C)C1=O |
InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
Molecular Formula | C8H10N4O2 |
Exact Mass | 194.190 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p42.s234.d1347 |
License URL | https://creativecommons.org/licenses/by/4.0/legalcode |
Source | https://nmrxiv.org/D1347 |
Version | |
Author | Peter Spiteller |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:14:03.878436 |
MetadataModified | 2024-09-23T09:32:31.257842 |
MetadataPublished | 2023-12-24 21:57:47 |
Field | Value |
---|---|
Measurement Technique | n |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
DB00201 | DrugBank |
C07481 | KEGG Ligand |
CHEMBL113 | ChEMBL |
407 | Guide to Pharmacology |
27732 | ChEBI |
CFF | PDBe |
10849 | BindingDB |
NIWFEE | CCDC |
VIVARIN | rxnorm |
CAFFEINE CITRATE | rxnorm |
CAFFEINE | rxnorm |
CAFCIT | rxnorm |
ANHYDROUS CAFFEINE | clinicaltrials |
CAFCIT | clinicaltrials |
CAFFEINE | clinicaltrials |
CAFFEINE CITRATE | clinicaltrials |
PEYONA | clinicaltrials |
DTXSID0020232 | EPA CompTox Dashboard |
463 | DrugCentral |
ZINC000000001084 | ZINC |
SCHEMBL5671 | SureChEMBL |
J2.330B | Nikkaji |
CAFFEINE | DailyMed |
2519 | PubChem |
MCULE-3362813910 | Mcule |
10016316 | NMRShiftDB |
27517656 | eMolecules |
493944 | eMolecules |
HMDB0001847 | Human Metabolome Database |
27732 | Rhea |
caffeine | DailyMed |
207634 | Brenda |
207635 | Brenda |
MTBLC27732 | Metabolights |
882 | Brenda |
7965 | Brenda |
51266 | Brenda |
PD002448 | ProbesDrugs |
caffeine | Atlas |
3G6A5W338E | FDA SRS |
14772978 | PubChem: Thomson Pharma |
58-08-2 | ACToR |
PA448710 | PharmGKB |
LSM-2026 | LINCS |
The data in this table is sourced from UniChem at EBI. |