Dataset

3-Glc-Gal-GlcUA-Soyasapogenol B

This MassBank record with Accession MSBNK-BS-BS003411 contains the MS2 mass spectrum of 3-Glc-Gal-GlcUA-Soyasapogenol B with the InChIkey WFRQIKSNAYYUJZ-BOZPSLMNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,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@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)CO)O)O)C(=O)O
InChI Key WFRQIKSNAYYUJZ-BOZPSLMNSA-N
Molecular Formula C48H78O19
Exact Mass 958.514 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-BS003411
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:07.815198
MetadataModified 2024-01-11T12:34:07.972769
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134775651 PubChem
The data in this table is sourced from UniChem at EBI.