Dataset

3-Rha-Ara-GlcUA-Soyasapogenol B

This MassBank record with Accession MSBNK-BS-BS003404 contains the MS2 mass spectrum of 3-Rha-Ara-GlcUA-Soyasapogenol B with the InChIkey IBZLICPLPYSFNZ-NKWBMYJBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,39+,40-,41?,43-,44+,45-,46-,47-/m1/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](CO7)O)O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@@H]8O)O)O)C)O)O)C(=O)O
InChI Key IBZLICPLPYSFNZ-NKWBMYJBSA-N
Molecular Formula C47H76O17
Exact Mass 912.508 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-BS003404
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:38.952507
MetadataModified 2024-01-11T12:35:39.100498
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134737391 PubChem
The data in this table is sourced from UniChem at EBI.