Dataset
Ouabain
Chemical Info
InChI | InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 |
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SMILES | C(O6)(C(O)C(O)C(C(C)6)O)OC(C5)CC(C(CO)(C5(O)4)C([H])(C1(CC4)[H])C(CC(C(C(C3)=CC(O3)=O)([H])2)(C)C1(CC2)O)O)O |
InChI Key | LPMXVESGRSUGHW-HBYQJFLCSA-N |
Molecular Formula | C29H44O12 |
Exact Mass | 584.283 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00253 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:13.831748 |
MetadataModified | 2024-01-11T16:36:14.022711 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
2004 | DrugCentral |
50286739 | BindingDB |
CALDAU | CCDC |
OUABAIN | rxnorm |
DTXSID0043765 | EPA CompTox Dashboard |
OUABAIN | clinicaltrials |
G-STROPHANTHIN | clinicaltrials |
ZINC000008143614 | ZINC |
J6.892F | Nikkaji |
4826 | Guide to Pharmacology |
CHEMBL222863 | ChEMBL |
OBN | PDBe |
C01443 | KEGG Ligand |
DB01092 | DrugBank |
LMST01120022 | LipidMaps |
60027911 | NMRShiftDB |
15981102 | PubChem: Thomson Pharma |
5ACL011P69 | FDA SRS |
PD002643 | ProbesDrugs |
14838096 | PubChem: Thomson Pharma |
LSM-2781 | LINCS |
HMDB0015224 | Human Metabolome Database |
866 | Brenda |
MTBLC472805 | Metabolights |
CB6753829 | ChemicalBook |
PA163522138 | PharmGKB |
29542181 | eMolecules |
SCHEMBL15433 | SureChEMBL |
472805 | ChEBI |
439501 | PubChem |
The data in this table is sourced from UniChem at EBI. |