Dataset

Apigenin-7-neohesperidoside (Rhoifolin)

This MassBank record with Accession MSBNK-BS-BS003717 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-BS003717
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:37.631169
MetadataModified	2024-01-11T12:36:37.820625
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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