Dataset

Hesperidin

This MassBank record with Accession MSBNK-BS-BS003858 contains the MS2 mass spectrum of Hesperidin with the InChIkey QUQPHWDTPGMPEX-QJBIFVCTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
InChI Key QUQPHWDTPGMPEX-QJBIFVCTSA-N
Molecular Formula C28H34O15
Exact Mass 610.190 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-BS003858
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:22.055126
MetadataModified 2024-01-11T12:35:22.203178
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL449317 ChEMBL
28775 ChEBI
C09755 KEGG Ligand
30069634 eMolecules
711497 eMolecules
ZINC000008143568 ZINC
61776 BindingDB
LMPK12140451 LipidMaps
HESPERIDIN DailyMed
HESPERIDIN rxnorm
HESPERIDIN clinicaltrials
HY-15337 MedChemExpress
DTXSID9044328 EPA CompTox Dashboard
2513 Brenda
60004390 NMRShiftDB
89282 Brenda
DB04703 DrugBank
28775 Rhea
CB3234127 ChemicalBook
hesperidin DailyMed
10621 PubChem
PD013341 ProbesDrugs
E750O06Y6O FDA SRS
16371849 PubChem: Thomson Pharma
106904-63-6 ACToR
Hesperidin Selleck
14765138 PubChem: Thomson Pharma
LSM-2858 LINCS
J4.480F Nikkaji
MCULE-4801748188 Mcule
SCHEMBL94586 SureChEMBL
The data in this table is sourced from UniChem at EBI.