Dataset
Catechin annotated NMR 400 MHz DMSOd6 data.cosy
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+/m0/s1 |
---|---|
SMILES | OC1=CC2=C(C[C@H](O)[C@@H](C3=CC=C(O)C(O)=C3)O2)C(O)=C1 |
InChI Key | PFTAWBLQPZVEMU-DZGCQCFKSA-N |
Molecular Formula | C15H14O6 |
Exact Mass | 290.270 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p33.s211.d1110 |
License URL | https://creativecommons.org/publicdomain/zero/1.0/legalcode |
Source | https://nmrxiv.org/D1110 |
Version | |
Author | Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T17:00:40.344920 |
MetadataModified | 2024-09-23T09:36:55.721432 |
MetadataPublished | 2023-12-21 14:26:13 |
Field | Value |
---|---|
Measurement Technique | correlation spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
J9.391B | Nikkaji |
LUXWOR | CCDC |
20144325 | NMRShiftDB |
SCHEMBL19741 | SureChEMBL |
PD002153 | ProbesDrugs |
8R1V1STN48 | FDA SRS |
7295-85-4 | ACToR |
100786-01-4 | ACToR |
9064 | PubChem |
14873347 | PubChem: Thomson Pharma |
15270813 | PubChem: Thomson Pharma |
154-23-4 | ACToR |
12489 | Brenda |
HMDB0002780 | Human Metabolome Database |
125926 | Brenda |
107792 | Brenda |
2453 | Brenda |
172016 | Brenda |
11219 | Brenda |
135214 | Brenda |
MTBLC15600 | Metabolights |
MCULE-1532117250 | Mcule |
CB0428149 | ChemicalBook |
LSM-45741 | LINCS |
DB14086 | DrugBank |
cianidanol | DailyMed |
15600 | Rhea |
5J4Y243W61 | FDA SRS |
1437 | Brenda |
DTXSID3022322 | EPA CompTox Dashboard |
629 | DrugCentral |
LMPK12020001 | LipidMaps |
CATECHIN | clinicaltrials |
HY-N0898 | MedChemExpress |
CIANIDANOL | clinicaltrials |
CATECHIN | rxnorm |
237754 | Brenda |
CIANIDANOL | DailyMed |
225101 | Brenda |
60836 | BindingDB |
23416 | BindingDB |
ZINC000000119983 | ZINC |
15600 | ChEBI |
KXN | PDBe |
CHEMBL311498 | ChEMBL |
12015669 | PubChem: Drugs of the Future |
C06562 | KEGG Ligand |
1935773 | eMolecules |
The data in this table is sourced from UniChem at EBI. |