Dataset

Rutin

This MassBank record with Accession MSBNK-BS-BS003076 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([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)OC([C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC3=C(OC4=C(C(=C(C(=C4C3=O)O[H])[H])O[H])[H])C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])O[H])O[H])O[H])([H])[H])O[H])O[H])O[H])([H])([H])[H]
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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003076
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:49.153063
MetadataModified 2024-01-11T12:36:49.363795
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3535 DrugCentral
RUTIN clinicaltrials
ZINC000004096846 ZINC
RUTIN rxnorm
227856 Brenda
227855 Brenda
RUTIN DailyMed
LMPK12112098 LipidMaps
98214 Brenda
RUTOSIDE clinicaltrials
DTXSID3022326 EPA CompTox Dashboard
HY-N0148 MedChemExpress
HMDB0003249 Human Metabolome Database
212013 Brenda
DB01698 DrugBank
151059 Brenda
12015663 PubChem: Drugs of the Future
MCULE-7397273315 Mcule
rutin DailyMed
MTBLC28527 Metabolights
60018758 NMRShiftDB
259908 Brenda
PD002873 ProbesDrugs
5G06TVY3R7 FDA SRS
14936333 PubChem: Thomson Pharma
115888-40-9 ACToR
Rutin(Rutoside) Selleck
14789521 PubChem: Thomson Pharma
LSM-2457 LINCS
J818D Nikkaji
KESFOD CCDC
MCULE-3630786289 Mcule
SCHEMBL23243 SureChEMBL
5280805 PubChem
C05625 KEGG Ligand
RUT PDBe
CHEMBL226335 ChEMBL
28527 ChEBI
SAM001246528 NIH Clinical Collection
1935978 eMolecules
The data in this table is sourced from UniChem at EBI.