Dataset

Apigenin-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN-PR302268 contains the MS2 mass spectrum of Apigenin-7-O-neohesperidoside 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@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key	RPMNUQRUHXIGHK-PYXJVEIZSA-N
Molecular Formula	C27H30O14
Exact Mass	578.523 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-RIKEN-PR302268
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:43:10.645599
MetadataModified	2024-01-11T20:43:10.818439
MetadataPublished	2019-03-28

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.