Dataset
1H--1H correlation spectroscopy (1H-1H COSY)
Chemical Info
InChI | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H |
---|---|
SMILES | O=Cc1ccc(c(c1)O)O |
InChI Key | IBGBGRVKPALMCQ-UHFFFAOYSA-N |
Molecular Formula | C7H6O3 |
Exact Mass | 138.121 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150 |
Version | |
Author | Grace Hunt |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T04:27:10.062221 |
MetadataModified | 2024-09-08T04:27:10.062225 |
MetadataPublished | 2024-08-07 |
Field | Value |
---|---|
Measurement Technique | 1H–1H correlation spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
MASBUD | CCDC |
J5.647B | Nikkaji |
20112325 | NMRShiftDB |
MCULE-8201140117 | Mcule |
8768 | PubChem |
15321446 | PubChem: Thomson Pharma |
PD071988 | ProbesDrugs |
H6N | PDBe |
4PVP2HCH4T | FDA SRS |
139-85-5 | ACToR |
SCHEMBL36350 | SureChEMBL |
Protocatechuic aldehyde | Atlas |
125405 | Brenda |
HMDB0059965 | Human Metabolome Database |
CB7784165 | ChemicalBook |
50192743 | BindingDB |
DB11268 | DrugBank |
50205 | Rhea |
91692 | Brenda |
3665 | Brenda |
2458 | Brenda |
136397 | Brenda |
4612 | DrugCentral |
ZINC000000013245 | ZINC |
DTXSID4074512 | EPA CompTox Dashboard |
HY-N0295 | MedChemExpress |
2666 | Brenda |
PROTOCATECHUALDEHYDE | rxnorm |
C16700 | KEGG Ligand |
50205 | ChEBI |
CHEMBL222021 | ChEMBL |
502521 | eMolecules |
The data in this table is sourced from UniChem at EBI. |