Dataset

Apigenin-7-neohesperidoside (Rhoifolin)

This MassBank record with Accession MSBNK-BS-BS003720 contains the MS2 mass spectrum of Apigenin-7-neohesperidoside (Rhoifolin) with the InChIkey RPMNUQRUHXIGHK-PYXJVEIZSA-N.

Chemical Info

InChI	InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES	C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])OC3=C(C(=C4C(=C3[H])OC(=C(C4=O)[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])O[H])[H])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H]
InChI Key	RPMNUQRUHXIGHK-PYXJVEIZSA-N
Molecular Formula	C27H30O14
Exact Mass	578.164 g/mol

Data and Resources

Apigenin-7-neohesperidoside (Rhoifolin)HTML
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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-BS003720
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:37.254086
MetadataModified	2024-01-11T12:33:37.421378
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-8253708094	Mcule
239908	Brenda
HY-N0755	MedChemExpress
227779	Brenda
ZINC000003978800	ZINC
SCHEMBL118911	SureChEMBL
HMDB0303149	Human Metabolome Database
J13.923H	Nikkaji
CHEMBL395990	ChEMBL
C12627	KEGG Ligand
31227	ChEBI
5851863	eMolecules
60005883	NMRShiftDB
PD000752	ProbesDrugs
LMPK12110356	LipidMaps
5282150	PubChem
LSM-20984	LINCS
96100839	PubChem: Thomson Pharma
17306-46-6	ACToR
MolPort-001-742-281	MolPort
MTBLC31227	Metabolights
K86F9AKS2A	FDA SRS
CB8725424	ChemicalBook
The data in this table is sourced from UniChem at EBI.