Dataset
![molecular Image]()
Sitagliptin
Chemical Info
| InChI | InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 |
|---|---|
| SMILES | c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N |
| InChI Key | MFFMDFFZMYYVKS-SECBINFHSA-N |
| Molecular Formula | C16H15F6N5O |
| Exact Mass | 407.118 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU225710 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T09:46:28.888329 |
| MetadataModified | 2025-02-08T19:11:23.396582 |
| MetadataPublished | 2016-02-26 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL1422 | ChEMBL |
| 715 | PDBe |
| 40237 | ChEBI |
| DB01261 | DrugBank |
| SITAGLIPTIN PHOSPHATE | rxnorm |
| SITAGLIPTIN | rxnorm |
| JANUVIA | rxnorm |
| GLACTIV | clinicaltrials |
| MK0431 | clinicaltrials |
| JANUVIA | clinicaltrials |
| MK-0431 | clinicaltrials |
| LEZ-763 | clinicaltrials |
| LEZ763 | clinicaltrials |
| SITAGLIPTIN | clinicaltrials |
| SITAGLIPTIN MONOPHOSPHATE MONOHYDRATE | clinicaltrials |
| SITAGLIPTIN PHOSPHATE | clinicaltrials |
| SITAGLIPTIN PHOSPHATE MONOHYDRATE | clinicaltrials |
| ONO-5435 | clinicaltrials |
| HY-13749 | MedChemExpress |
| J2.231.708C | Nikkaji |
| DTXSID70197572 | EPA CompTox Dashboard |
| 2448 | DrugCentral |
| ZINC000001489478 | ZINC |
| 6286 | Guide to Pharmacology |
| ILUSIT | CCDC |
| 11162 | BindingDB |
| SITAGLIPTIN | DailyMed |
| 4369359 | PubChem |
| PD003506 | ProbesDrugs |
| QFP0P1DV7Z | FDA SRS |
| 16466401 | PubChem: Thomson Pharma |
| 486460-32-6 | ACToR |
| 14904024 | PubChem: Thomson Pharma |
| LSM-5363 | LINCS |
| 6755163 | eMolecules |
| PA164748978 | PharmGKB |
| 39010 | Brenda |
| 151478 | Brenda |
| 27125 | Brenda |
| 14136 | Brenda |
| HMDB0015390 | Human Metabolome Database |
| CB01449778 | ChemicalBook |
| sitagliptin | DailyMed |
| MCULE-2101761133 | Mcule |
| SCHEMBL17783 | SureChEMBL |
| The data in this table is sourced from UniChem at EBI. | |