Dataset
(-)-Epicatechin 400 MHz in DMSOd6 NMR data.1d
Chemical Info
InChI | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 |
---|---|
SMILES | OC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C=C3)OC2=C1 |
InChI Key | PFTAWBLQPZVEMU-UKRRQHHQSA-N |
Molecular Formula | C15H14O6 |
Exact Mass | 290.270 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s192.d877 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D877 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:51:15.084370 |
MetadataModified | 2024-09-23T09:36:06.431730 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
---|---|
Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
12013810 | PubChem: Drugs of the Future |
CHEMBL583912 | ChEMBL |
C09727 | KEGG Ligand |
23417 | BindingDB |
DTXSID4045133 | EPA CompTox Dashboard |
LMPK12020003 | LipidMaps |
23425 | Brenda |
ZINC000000119988 | ZINC |
MCULE-8775451204 | Mcule |
224987 | Brenda |
COWHUR | CCDC |
J21.603H | Nikkaji |
(-)-EPICATECHIN | clinicaltrials |
HY-N0001 | MedChemExpress |
93808 | Brenda |
DB12039 | DrugBank |
HMDB0001871 | Human Metabolome Database |
CB0454852 | ChemicalBook |
30120 | Brenda |
42738 | Brenda |
1846 | Brenda |
15492548 | PubChem: Thomson Pharma |
60021291 | NMRShiftDB |
PD002152 | ProbesDrugs |
L-EPICATECHIN | clinicaltrials |
34PHS7TU43 | FDA SRS |
LSM-20956 | LINCS |
2545-08-6 | ACToR |
90 | ChEBI |
SCHEMBL19412 | SureChEMBL |
72276 | PubChem |
28E | PDBe |
504042 | eMolecules |
The data in this table is sourced from UniChem at EBI. |