Dataset

Licoricesaponin H2

This MassBank record with Accession MSBNK-RIKEN-PR308368 contains the MS2 mass spectrum of Licoricesaponin H2 with the InChIkey LPLVUJXQOOQHMX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
SMILES CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI Key LPLVUJXQOOQHMX-UHFFFAOYSA-N
Molecular Formula C42H62O16
Exact Mass 822.942 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-PR308368
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:20.772771
MetadataModified 2024-01-11T20:42:20.956413
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD056194 ProbesDrugs
739485 eMolecules
1405-86-3 ACToR
3495 PubChem
70037326 NMRShiftDB
CHEMBL3188637 ChEMBL
HMDB0029843 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.