Dataset
Rutin
Chemical Info
InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 |
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SMILES | c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O |
InChI Key | IKGXIBQEEMLURG-NVPNHPEKSA-N |
Molecular Formula | C27H30O16 |
Exact Mass | 610.153 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-FIO00591 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:17.606881 |
MetadataModified | 2024-01-11T16:36:17.769649 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
60018758 | NMRShiftDB |
259908 | Brenda |
PD002873 | ProbesDrugs |
5G06TVY3R7 | FDA SRS |
LSM-2457 | LINCS |
115888-40-9 | ACToR |
Rutin(Rutoside) | Selleck |
14789521 | PubChem: Thomson Pharma |
14936333 | PubChem: Thomson Pharma |
MTBLC28527 | Metabolights |
MCULE-7397273315 | Mcule |
12015663 | PubChem: Drugs of the Future |
212013 | Brenda |
rutin | DailyMed |
HMDB0003249 | Human Metabolome Database |
DB01698 | DrugBank |
151059 | Brenda |
5280805 | PubChem |
MCULE-3630786289 | Mcule |
SCHEMBL23243 | SureChEMBL |
1935978 | eMolecules |
98214 | Brenda |
RUTIN | DailyMed |
227855 | Brenda |
227856 | Brenda |
RUTIN | rxnorm |
RUTIN | clinicaltrials |
RUTOSIDE | clinicaltrials |
HY-N0148 | MedChemExpress |
DTXSID3022326 | EPA CompTox Dashboard |
3535 | DrugCentral |
ZINC000004096846 | ZINC |
J818D | Nikkaji |
KESFOD | CCDC |
LMPK12112098 | LipidMaps |
C05625 | KEGG Ligand |
RUT | PDBe |
CHEMBL226335 | ChEMBL |
28527 | ChEBI |
SAM001246528 | NIH Clinical Collection |
The data in this table is sourced from UniChem at EBI. |