Dataset
3-Acetyldeoxynivalenol
Chemical Info
InChI | InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 |
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SMILES | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO |
InChI Key | ADFIQZBYNGPCGY-HTJQZXIKSA-N |
Molecular Formula | C17H22O7 |
Exact Mass | 338.137 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-AC000388 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:03.556349 |
MetadataModified | 2024-01-11T09:23:03.718828 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
ZINC000031160108 | ZINC |
DTXSID60891850 | EPA CompTox Dashboard |
70070417 | NMRShiftDB |
15422050 | PubChem: Thomson Pharma |
PD041578 | ProbesDrugs |
5458510 | PubChem |
499558 | eMolecules |
26756405 | eMolecules |
CHEMBL468652 | ChEMBL |
146195 | ChEBI |
HY-N6685 | MedChemExpress |
MTBLC146195 | Metabolights |
J275.534C | Nikkaji |
ZULWEK | CCDC |
838JJ2425Y | FDA SRS |
The data in this table is sourced from UniChem at EBI. |