Dataset

3-GluA Soyasapogenol B (NMR)

This MassBank record with Accession MSBNK-BS-BS001109 contains the MS mass spectrum of 3-GluA Soyasapogenol B (NMR) with the InChIkey NARQRJFIZNOSJV-JMMGJMLBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21?,22?,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/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)O)O)C(O)=O
InChI Key NARQRJFIZNOSJV-JMMGJMLBSA-N
Molecular Formula C36H58O9
Exact Mass 634.408 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-BS001109
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:22.576781
MetadataModified 2024-01-11T12:36:22.732628
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
51136552 PubChem
31705679 eMolecules
MCULE-5579115801 Mcule
The data in this table is sourced from UniChem at EBI.