Dataset

3-Glu(1-2)GluA Soyasapogenol B (NMR)

This MassBank record with Accession MSBNK-BS-BS001124 contains the MS mass spectrum of 3-Glu(1-2)GluA Soyasapogenol B (NMR) with the InChIkey OKIHRVKXRCAJFQ-OFOMSTTESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/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)O)O)CO)O)O)C(O)=O
InChI Key OKIHRVKXRCAJFQ-OFOMSTTESA-N
Molecular Formula C42H68O14
Exact Mass 796.461 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-BS001124
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:30.976669
MetadataModified 2024-01-11T12:33:31.157008
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134755457 PubChem
The data in this table is sourced from UniChem at EBI.