Dataset

Neohesperidin dihydrochalcone

This MassBank record with Accession MSBNK-BS-BS003657 contains the MS2 mass spectrum of Neohesperidin dihydrochalcone with the InChIkey ITVGXXMINPYUHD-CUVHLRMHSA-N.

Chemical Info

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/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES	C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C(C(=C3[H])O[H])C(=O)C(C(C4=C(C(=C(C(=C4[H])[H])OC([H])([H])[H])O[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	ITVGXXMINPYUHD-CUVHLRMHSA-N
Molecular Formula	C28H36O15
Exact Mass	612.205 g/mol

Data and Resources

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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-BS003657
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:58.023000
MetadataModified	2024-01-11T12:35:58.178148
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
30231	PubChem
14912035	PubChem: Thomson Pharma
PD071639	ProbesDrugs
14813986	PubChem: Thomson Pharma
20702-77-6	ACToR
Neohesperidin-dihydrochalcone(Nhdc)	Selleck
3X476D83QV	FDA SRS
DOPPON	CCDC
83535	ChEBI
J2.757J	Nikkaji
20208023	NMRShiftDB
SCHEMBL909958	SureChEMBL
NEOHESPERIDIN DIHYDROCHALCONE	rxnorm
HY-N0154	MedChemExpress
DTXSID3025706	EPA CompTox Dashboard
ZINC000004175639	ZINC
MTBLC83535	Metabolights
196656	Brenda
CB3218194	ChemicalBook
3717985	eMolecules
CHEMBL1159645	ChEMBL
The data in this table is sourced from UniChem at EBI.