Dataset
Afzelin
Chemical Info
InChI | InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 |
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SMILES | Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 |
InChI Key | SOSLMHZOJATCCP-AEIZVZFYSA-N |
Molecular Formula | C21H20O10 |
Exact Mass | 432.106 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00765 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:35:45.645496 |
MetadataModified | 2024-01-11T16:35:45.816149 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL240528 | ChEMBL |
C16911 | KEGG Ligand |
6854804 | eMolecules |
5316673 | PubChem |
60021811 | NMRShiftDB |
PD118106 | ProbesDrugs |
15428117 | PubChem: Thomson Pharma |
SCHEMBL1689477 | SureChEMBL |
482-39-3 | ACToR |
80790 | ChEBI |
MTBLC80790 | Metabolights |
CB6321426 | ChemicalBook |
MolPort-001-740-515 | MolPort |
AFE | PDBe |
MCULE-1968715677 | Mcule |
DTXSID50197459 | EPA CompTox Dashboard |
5M86W1YH7O | FDA SRS |
ZINC000015657732 | ZINC |
HY-N1441 | MedChemExpress |
253218 | Brenda |
J12.243B | Nikkaji |
The data in this table is sourced from UniChem at EBI. |