Dataset
Aesculetin
Chemical Info
InChI | InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H |
---|---|
SMILES | O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1 |
InChI Key | ILEDWLMCKZNDJK-UHFFFAOYSA-N |
Molecular Formula | C9H6O4 |
Exact Mass | 178.027 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00078 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:37:00.716670 |
MetadataModified | 2024-01-11T16:37:00.899872 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
1533 | Brenda |
HMDB0030819 | Human Metabolome Database |
490095 | Rhea |
CB1456020 | ChemicalBook |
34571 | BindingDB |
MTBLC490095 | Metabolights |
143377 | Brenda |
88168 | Brenda |
11109 | Brenda |
SCHEMBL24641 | SureChEMBL |
5281416 | PubChem |
15120576 | PubChem: Thomson Pharma |
LSM-6624 | LINCS |
305-01-1 | ACToR |
SM2XD6V944 | FDA SRS |
PD001534 | ProbesDrugs |
10016210 | NMRShiftDB |
MCULE-4460039316 | Mcule |
HFC | PDBe |
475047 | eMolecules |
CHEMBL244743 | ChEMBL |
490095 | ChEBI |
C09263 | KEGG Ligand |
HY-N0284 | MedChemExpress |
DTXSID3075383 | EPA CompTox Dashboard |
ZINC000000057908 | ZINC |
ESCULT | CCDC |
5180 | Guide to Pharmacology |
J5.493C | Nikkaji |
The data in this table is sourced from UniChem at EBI. |