Dataset

Licoricesaponin G2

This MassBank record with Accession MSBNK-RIKEN-PR308366 contains the MS2 mass spectrum of Licoricesaponin G2 with the InChIkey WBQVRPYEEYUEBQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)
SMILES CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O
InChI Key WBQVRPYEEYUEBQ-UHFFFAOYSA-N
Molecular Formula C42H62O17
Exact Mass 838.941 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-RIKEN-PR308366
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:31:51.054049
MetadataModified 2025-02-09T18:32:19.000393
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70037325 NMRShiftDB
73157181 PubChem
HMDB0039318 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.