Dataset

Neohesperidin

This MassBank record with Accession MSBNK-BS-BS003655 contains the MS2 mass spectrum of Neohesperidin 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 C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC=3C(=C(C4=C(C3[H])OC(C(C4=O)([H])[H])(C=5C(=C(C(=C(C5[H])O[H])OC([H])([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 ARGKVCXINMKCAZ-UZRWAPQLSA-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-BS003655
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:57.681948
MetadataModified 2024-01-11T12:33:57.863909
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000008234302 ZINC
MCULE-4044377173 Mcule
HY-N0101 MedChemExpress
9476 Brenda
MTBLC59016 Metabolights
SCHEMBL121675 SureChEMBL
J15.272B Nikkaji
442439 PubChem
60023886 NMRShiftDB
LMPK12140452 LipidMaps
14911998 PubChem: Thomson Pharma
OA5C88H3L0 FDA SRS
PD061202 ProbesDrugs
C09806 KEGG Ligand
59016 ChEBI
CHEMBL506398 ChEMBL
36095306 eMolecules
The data in this table is sourced from UniChem at EBI.