Dataset
Casticin
Chemical Info
InChI | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 |
---|---|
SMILES | COc(c3)c(O)cc(c3)C(O1)=C(OC)C(=O)c(c(O)2)c(cc(OC)c(OC)2)1 |
InChI Key | PJQLSMYMOKWUJG-UHFFFAOYSA-N |
Molecular Formula | C19H18O8 |
Exact Mass | 374.100 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-FIO00424 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:12.461458 |
MetadataModified | 2024-01-11T16:36:12.643797 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CB4688714 | ChemicalBook |
HMDB0030660 | Human Metabolome Database |
MTBLC69355 | Metabolights |
ZINC000006018556 | ZINC |
60022758 | NMRShiftDB |
PD043667 | ProbesDrugs |
15350648 | PubChem: Thomson Pharma |
479-91-4 | ACToR |
753GT729OU | FDA SRS |
SCHEMBL382354 | SureChEMBL |
69355 | ChEBI |
5315263 | PubChem |
2736679 | eMolecules |
MENSII | CCDC |
MCULE-1109099300 | Mcule |
HY-N0516 | MedChemExpress |
DTXSID80197326 | EPA CompTox Dashboard |
LMPK12113010 | LipidMaps |
J94.548J | Nikkaji |
247227 | Brenda |
CHEMBL452767 | ChEMBL |
The data in this table is sourced from UniChem at EBI. |