Dataset
![molecular Image]()
Aflatoxin B1
Chemical Info
| InChI | InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 |
|---|---|
| SMILES | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 |
| InChI Key | OQIQSTLJSLGHID-WNWIJWBNSA-N |
| Molecular Formula | C17H12O6 |
| Exact Mass | 312.063 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-sa/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000025 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T09:22:32.337039 |
| MetadataModified | 2024-01-11T09:22:32.493422 |
| MetadataPublished | 2017-07-07 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 105380 | Brenda |
| 105381 | Brenda |
| 9093 | Brenda |
| 32424 | Brenda |
| 32425 | Brenda |
| ZINC000000402671 | ZINC |
| J5.139J | Nikkaji |
| HMDB0006552 | Human Metabolome Database |
| AFLATM | CCDC |
| 120261 | BindingDB |
| AFLATOXIN B1 | rxnorm |
| HY-N6615 | MedChemExpress |
| 229136 | Brenda |
| 229137 | Brenda |
| CHEMBL1697694 | ChEMBL |
| AFT | PDBe |
| 2504 | ChEBI |
| 16951852 | PubChem: Thomson Pharma |
| 37337-38-5 | ACToR |
| aflatoxin | Recon |
| SCHEMBL126480 | SureChEMBL |
| aflatoxin B1 | Atlas |
| 9N2N2Y55MH | FDA SRS |
| PD125428 | ProbesDrugs |
| 60020897 | NMRShiftDB |
| 16098354 | PubChem: Thomson Pharma |
| MTBLC2504 | Metabolights |
| 2504 | Rhea |
| DTXSID00873175 | EPA CompTox Dashboard |
| DTXSID9020035 | EPA CompTox Dashboard |
| CB5389650 | ChemicalBook |
| 186907 | PubChem |
| 29371273 | eMolecules |
| 476038 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |