Dataset
Pinoresinol
Chemical Info
InChI | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 |
---|---|
SMILES | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O |
InChI Key | HGXBRUKMWQGOIE-AFHBHXEDSA-N |
Molecular Formula | C20H22O6 |
Exact Mass | 358.142 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-Washington_State_Univ-BML82376 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:26:46.848897 |
MetadataModified | 2024-01-11T22:26:47.032001 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
73399 | PubChem |
14876657 | PubChem: Thomson Pharma |
16184889 | PubChem: Thomson Pharma |
40 | ChEBI |
V4N1UDY811 | FDA SRS |
60018833 | NMRShiftDB |
PD069832 | ProbesDrugs |
J322.968H | Nikkaji |
SCHEMBL122105 | SureChEMBL |
FAFXUF | CCDC |
MCULE-7010032197 | Mcule |
40 | Rhea |
CB8100858 | ChemicalBook |
CHEMBL260183 | ChEMBL |
MTBLC40 | Metabolights |
37822 | Brenda |
ZINC000004098921 | ZINC |
GEC | PDBe |
HY-N6253 | MedChemExpress |
87550943 | PubChem: Drugs of the Future |
C05366 | KEGG Ligand |
36772343 | eMolecules |
The data in this table is sourced from UniChem at EBI. |