Dataset
Quercetin, dihydrate annotated NMR 400 MHz DMSOd6 data.1d
Chemical Info
InChI | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H |
---|---|
SMILES | O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC2=C1C(O)=CC(O)=C2 |
InChI Key | REFJWTPEDVJJIY-UHFFFAOYSA-N |
Molecular Formula | C15H10O7 |
Exact Mass | 302.230 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s203.d1004 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D1004 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:54:09.030408 |
MetadataModified | 2024-09-23T11:43:41.856870 |
MetadataPublished |
Field | Value |
---|---|
Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
14898468 | PubChem: Thomson Pharma |
5280343 | PubChem |
PD001643 | ProbesDrugs |
quercetin | Atlas |
LSM-4199 | LINCS |
117-39-5 | ACToR |
Quercetin(Sophoretin) | Selleck |
9IKM0I5T1E | FDA SRS |
5346 | Guide to Pharmacology |
J2.907F | Nikkaji |
NAFZEC | CCDC |
MCULE-2433372790 | Mcule |
SCHEMBL19723 | SureChEMBL |
QUERCETIN | clinicaltrials |
HY-18085 | MedChemExpress |
43252 | Brenda |
DTXSID4021218 | EPA CompTox Dashboard |
QUERCETIN | rxnorm |
3514 | DrugCentral |
ZINC000003869685 | ZINC |
7460 | BindingDB |
229833 | Brenda |
229834 | Brenda |
QUERCETIN | DailyMed |
LMPK12110004 | LipidMaps |
57443 | Brenda |
37996 | Brenda |
137 | Brenda |
MTBLC16243 | Metabolights |
215295 | Brenda |
729752 | eMolecules |
110161 | Brenda |
CB3230765 | ChemicalBook |
60005079 | NMRShiftDB |
212703 | Brenda |
HMDB0005794 | Human Metabolome Database |
19386 | Brenda |
14893 | Brenda |
C00389 | KEGG Ligand |
CHEMBL50 | ChEMBL |
QUE | PDBe |
12014036 | PubChem: Drugs of the Future |
DB04216 | DrugBank |
16243 | ChEBI |
The data in this table is sourced from UniChem at EBI. |