Dataset

dihydrohesperetin-7-O-neohesperidoside, 3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, NHDC, Neohesperidin dihydrochalcone, DihyHesp-7-Glc-2pp_Man

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS086102 contains the MS2 mass spectrum of dihydrohesperetin-7-O-neohesperidoside, 3,5-Dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, NHDC, Neohesperidin dihydrochalcone, DihyHesp-7-Glc-2pp_Man with the InChIkey ITVGXXMINPYUHD-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3
SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
InChI Key ITVGXXMINPYUHD-UHFFFAOYSA-N
Molecular Formula C28H36O15
Exact Mass 612.581 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS086102
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:52.128204
MetadataModified 2024-01-11T21:07:52.289807
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1988118 eMolecules
SCHEMBL20687088 SureChEMBL
HMDB0030542 Human Metabolome Database
PD056215 ProbesDrugs
SCHEMBL12749760 SureChEMBL
MCULE-7126421768 Mcule
4453 PubChem
DOPPON CCDC
CHEMBL174778 ChEMBL
The data in this table is sourced from UniChem at EBI.