Dataset
1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
Chemical Info
InChI | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H |
---|---|
SMILES | O=Cc1ccco1 |
InChI Key | HYBBIBNJHNGZAN-UHFFFAOYSA-N |
Molecular Formula | C5H4O2 |
Exact Mass | 96.084 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001146 |
Version | |
Author | Sylvia Vanderheiden-Schroen |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T03:56:56.474715 |
MetadataModified | 2024-09-08T03:56:56.474720 |
MetadataPublished | 2024-07-01 |
Field | Value |
---|---|
Measurement Technique | 1H–13C heteronuclear single quantum coherence |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL189362 | ChEMBL |
C14279 | KEGG Ligand |
FU2 | PDBe |
486493 | eMolecules |
50486229 | BindingDB |
ZINC000003861345 | ZINC |
DTXSID1020647 | EPA CompTox Dashboard |
91034 | Brenda |
MCULE-5757882837 | Mcule |
15140934 | PubChem: Thomson Pharma |
CB9182277 | ChemicalBook |
HMDB0032914 | Human Metabolome Database |
6118 | Brenda |
148305 | Brenda |
106107 | Brenda |
49066 | Brenda |
140092 | Brenda |
32223 | Brenda |
95728 | Brenda |
5969 | Brenda |
11498 | Brenda |
MTBLC34768 | Metabolights |
20597 | Brenda |
123759 | Brenda |
21604 | Brenda |
J3.981K | Nikkaji |
SCHEMBL20439 | SureChEMBL |
34768 | ChEBI |
10008658 | NMRShiftDB |
ZOGQEU | CCDC |
7362 | PubChem |
DB16856 | DrugBank |
DJ1HGI319P | FDA SRS |
98-01-1 | ACToR |
PD124142 | ProbesDrugs |
The data in this table is sourced from UniChem at EBI. |