Dataset
Isoorientin
Chemical Info
InChI | InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 |
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SMILES | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 |
InChI Key | ODBRNZZJSYPIDI-VJXVFPJBSA-N |
Molecular Formula | C21H20O11 |
Exact Mass | 448.380 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-RIKEN_ReSpect-PM000407 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T21:21:06.107518 |
MetadataModified | 2025-02-09T19:06:39.664704 |
MetadataPublished | 2006-04-20 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
SCHEMBL23761 | SureChEMBL |
A37342TIX1 | FDA SRS |
ZINC000004349262 | ZINC |
CB5151208 | ChemicalBook |
114776 | PubChem |
H9R | PDBe |
15404522 | PubChem: Thomson Pharma |
PD087885 | ProbesDrugs |
4261-42-1 | ACToR |
60022754 | NMRShiftDB |
35875928 | eMolecules |
J14.555F | Nikkaji |
HY-N0767 | MedChemExpress |
LMPK12110469 | LipidMaps |
50487756 | BindingDB |
HMDB0301981 | Human Metabolome Database |
249102 | Brenda |
CHEMBL239559 | ChEMBL |
C01821 | KEGG Ligand |
57304419 | PubChem: Drugs of the Future |
17965 | ChEBI |
The data in this table is sourced from UniChem at EBI. |