Dataset

Phillyrin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308045 contains the MS2 mass spectrum of Phillyrin with the InChIkey KFFCKOBAHMGTMW-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3
SMILES	COC1=C(OC)C=C(C=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Key	KFFCKOBAHMGTMW-UHFFFAOYSA-N
Molecular Formula	C27H34O11
Exact Mass	534.558 g/mol

Data and Resources

PhillyrinHTML

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Related Molecule ⌄

2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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-PR308045
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD117856	ProbesDrugs
70076241	NMRShiftDB
SCHEMBL5074776	SureChEMBL
12314162	PubChem
The data in this table is sourced from UniChem at EBI.