Dataset

Liquiritin apioside, 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-.beta.-D-furanosyl-.beta.-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (2S)-

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM019120 contains the MS2 mass spectrum of Liquiritin apioside, 4H-1-Benzopyran-4-one, 2-[4-[(2-O-D-apio-.beta.-D-furanosyl-.beta.-D-glucopyranosyl)oxy]phenyl]-2,3-dihydro-7-hydroxy-, (2S)- with the InChIkey FTVKHUHJWDMWIR-DWMQJYMWSA-N.

Chemical Info

InChI	InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
SMILES	O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21
InChI Key	FTVKHUHJWDMWIR-DWMQJYMWSA-N
Molecular Formula	C26H30O13
Exact Mass	550.513 g/mol

Data and Resources

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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-PM019120
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:25:56.018823
MetadataModified	2025-02-09T19:06:25.713776
MetadataPublished	2009-11-18

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10076238	PubChem
HY-N1471	MedChemExpress
ZINC000003991706	ZINC
CB52654123	ChemicalBook
77986	Brenda
CHEMBL4205314	ChEMBL
J460.642F	Nikkaji
8T57TH2CCD	FDA SRS
60072794	NMRShiftDB
191629	ChEBI
PD098534	ProbesDrugs
15061723	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.