Dataset

Rutin

This MassBank record with Accession MSBNK-Fiocruz-FIO00592 contains the MS2 mass spectrum of Rutin with the InChIkey IKGXIBQEEMLURG-NVPNHPEKSA-N.

Chemical Info

molecular Image
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
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-FIO00592
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:54.463247
MetadataModified 2024-01-11T16:35:54.663930
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.