Dataset

Hesperetin-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN-PR302773 contains the MS2 mass spectrum of Hesperetin-7-O-neohesperidoside with the InChIkey ARGKVCXINMKCAZ-UZRWAPQLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
InChI Key ARGKVCXINMKCAZ-UZRWAPQLSA-N
Molecular Formula C28H34O15
Exact Mass 610.565 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-RIKEN-PR302773
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:54:39.263896
MetadataModified 2025-02-09T18:29:49.932965
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
9476 Brenda
MTBLC59016 Metabolights
ZINC000008234302 ZINC
SCHEMBL121675 SureChEMBL
442439 PubChem
60023886 NMRShiftDB
LMPK12140452 LipidMaps
14911998 PubChem: Thomson Pharma
OA5C88H3L0 FDA SRS
PD061202 ProbesDrugs
36095306 eMolecules
HY-N0101 MedChemExpress
J15.272B Nikkaji
MCULE-4044377173 Mcule
C09806 KEGG Ligand
CHEMBL506398 ChEMBL
59016 ChEBI
The data in this table is sourced from UniChem at EBI.