Dataset
Desmethylxanthohumol
Chemical Info
InChI | InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ |
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SMILES | C(C(=C(C(C1=C(C(=C(C(=C1O[H])C(=O)/C(=C(/C2=C(C(=C(C(=C2[H])[H])O[H])[H])[H])\[H])/[H])O[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H] |
InChI Key | FUSADYLVRMROPL-UXBLZVDNSA-N |
Molecular Formula | C20H20O5 |
Exact Mass | 340.131 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003120 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:02.092600 |
MetadataModified | 2024-01-11T12:34:02.267117 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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CHEMBL466143 | ChEMBL |
C16416 | KEGG Ligand |
ZINC000005158935 | ZINC |
50358099 | BindingDB |
80489 | ChEBI |
HY-122966 | MedChemExpress |
CB8371854 | ChemicalBook |
HMDB0030610 | Human Metabolome Database |
212587 | Brenda |
MTBLC80489 | Metabolights |
J3.588.293F | Nikkaji |
60023820 | NMRShiftDB |
6443339 | PubChem |
8L48JN7T3E | FDA SRS |
115063-39-3 | ACToR |
15050863 | PubChem: Thomson Pharma |
J1.068.808F | Nikkaji |
SCHEMBL1023989 | SureChEMBL |
The data in this table is sourced from UniChem at EBI. |