Dataset
Aflatoxin B2
Chemical Info
InChI | InChI=1S/C17H14O6/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/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 |
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SMILES | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 |
InChI Key | WWSYXEZEXMQWHT-WNWIJWBNSA-N |
Molecular Formula | C17H14O6 |
Exact Mass | 314.079 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000030 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:21:40.331715 |
MetadataModified | 2024-01-11T09:21:40.477527 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
48209 | Rhea |
29709 | Brenda |
MTBLC48209 | Metabolights |
CB0236746 | ChemicalBook |
70004184 | NMRShiftDB |
16892239 | PubChem: Thomson Pharma |
48209 | ChEBI |
16690201 | PubChem: Thomson Pharma |
PD133555 | ProbesDrugs |
2724360 | PubChem |
29371357 | eMolecules |
476040 | eMolecules |
7SKR7S646P | FDA SRS |
SCHEMBL14424508 | SureChEMBL |
C16753 | KEGG Ligand |
DTXSID70222535 | EPA CompTox Dashboard |
DIHATO | CCDC |
J37.504G | Nikkaji |
ZINC000000402720 | ZINC |
The data in this table is sourced from UniChem at EBI. |