Dataset
![molecular Image]()
Theophylline
Chemical Info
| InChI | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChI Key | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.065 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-Waters-WA001340 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:50:08.022776 |
| MetadataModified | 2024-01-11T22:50:08.180205 |
| MetadataPublished | 2016-01-19 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 111079-49-3 | ACToR |
| LSM-6010 | LINCS |
| PD001734 | ProbesDrugs |
| theophylline | Atlas |
| 14772732 | PubChem: Thomson Pharma |
| 2153 | PubChem |
| PA451647 | PharmGKB |
| ZINC000018043251 | ZINC |
| 0I55128JYK | FDA SRS |
| CB42741934 | ChemicalBook |
| theophylline | DailyMed |
| CB4285388 | ChemicalBook |
| MTBLC28177 | Metabolights |
| 23386 | Brenda |
| 1221 | Brenda |
| HMDB0001889 | Human Metabolome Database |
| 28177 | Rhea |
| 594900 | eMolecules |
| 532235 | eMolecules |
| MCULE-8236489917 | Mcule |
| 30095493 | NMRShiftDB |
| SAM002554935 | NIH Clinical Collection |
| TEP | PDBe |
| 28177 | ChEBI |
| 413 | Guide to Pharmacology |
| C07130 | KEGG Ligand |
| DB00277 | DrugBank |
| CHEMBL190 | ChEMBL |
| THEOPHYLLINE | DailyMed |
| 10847 | BindingDB |
| CB24848488 | ChemicalBook |
| AMINOPHYLLINE | rxnorm |
| THEOPHYLLINE ANHYDROUS | rxnorm |
| ELIXOPHYLLIN | rxnorm |
| THEO-24 | rxnorm |
| OXTRIPHYLLINE | rxnorm |
| THEOPHYLLINE | rxnorm |
| AMINOPHYLLINE | clinicaltrials |
| TRUPHYLLINE | clinicaltrials |
| PHYLLOCONTIN | clinicaltrials |
| THEO-24 | clinicaltrials |
| THEOCHRON | clinicaltrials |
| THEOLAIR-SR | clinicaltrials |
| THEOPHYLLINE | clinicaltrials |
| THEOPHYLLINE MONOHYDRATE | clinicaltrials |
| ELIXOPHYLLIN | clinicaltrials |
| SOMOPHYLLIN | clinicaltrials |
| AMINOPHYLLIN | clinicaltrials |
| UNIPHYL | clinicaltrials |
| CB1145351 | ChemicalBook |
| HY-B0809 | MedChemExpress |
| DTXSID5021336 | EPA CompTox Dashboard |
| 2620 | DrugCentral |
| SCHEMBL4915 | SureChEMBL |
| J2.333G | Nikkaji |
| BAPLOT | CCDC |
| 82053 | BindingDB |
| CB74849804 | ChemicalBook |
| The data in this table is sourced from UniChem at EBI. | |