Dataset

Eriodictyol-7-neohesperidoside

This MassBank record with Accession MSBNK-BS-BS003512 contains the MS2 mass spectrum of Eriodictyol-7-neohesperidoside with the InChIkey OBKKEZLIABHSGY-DOYQYKRZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C4C(=O)C(C(OC4=C3[H])(C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key OBKKEZLIABHSGY-DOYQYKRZSA-N
Molecular Formula C27H32O15
Exact Mass 596.174 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-BS003512
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:29.537197
MetadataModified 2024-01-11T12:35:29.698203
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14764828 PubChem: Thomson Pharma
13241-32-2 ACToR
60022478 NMRShiftDB
PD119965 ProbesDrugs
HMDB0302534 Human Metabolome Database
J213.772K Nikkaji
114627 PubChem
SCHEMBL7203878 SureChEMBL
MCULE-4058220272 Mcule
DTXSID70157530 EPA CompTox Dashboard
CHEMBL3609603 ChEMBL
7502 ChEBI
LMPK12140359 LipidMaps
HY-N4119 MedChemExpress
ZINC000008234301 ZINC
MTBLC7502 Metabolights
C09805 KEGG Ligand
529615 eMolecules
The data in this table is sourced from UniChem at EBI.