Dataset

3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose, Kaem-3-Rob-7-Rha, kaempferol-3-O-robinoside-7-O-rhamnoside, Robinin, Kaem-3-Gal-Rha-7-Rha

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS042101 contains the MS2 mass spectrum of 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose, Kaem-3-Rob-7-Rha, kaempferol-3-O-robinoside-7-O-rhamnoside, Robinin, Kaem-3-Gal-Rha-7-Rha with the InChIkey PEFASEPMJYRQBW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
InChI Key PEFASEPMJYRQBW-UHFFFAOYSA-N
Molecular Formula C33H40O19
Exact Mass 740.664 g/mol

Data and Resources

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-PS042101
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:08:05.239859
MetadataModified 2024-01-11T21:08:05.400382
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70029872 NMRShiftDB
PD124215 ProbesDrugs
729758 eMolecules
81992-85-0 ACToR
SCHEMBL241940 SureChEMBL
94922 Brenda
DTXSID50417725 EPA CompTox Dashboard
MCULE-3148851722 Mcule
HMDB0257285 Human Metabolome Database
5351997 PubChem
The data in this table is sourced from UniChem at EBI.