Dataset

3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (NMR)

This MassBank record with Accession MSBNK-BS-BS001020 contains the MS mass spectrum of 3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (NMR) with the InChIkey PTDAHAWQAGSZDD-VJQGOKKYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
SMILES C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)O)C)O)O)CO)O)O)C(=O)O
InChI Key PTDAHAWQAGSZDD-VJQGOKKYSA-N
Molecular Formula C48H78O18
Exact Mass 942.519 g/mol

Data and Resources

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-BS001020
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:15.283411
MetadataModified 2024-01-11T12:33:15.454615
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MolPort-001-740-219 MolPort
182784 ChEBI
MCULE-7407861812 Mcule
44715452 PubChem
25719131 eMolecules
The data in this table is sourced from UniChem at EBI.