Dataset

Glycyrrhizic acid

This MassBank record with Accession MSBNK-BS-BS003794 contains the MS2 mass spectrum of Glycyrrhizic acid with the InChIkey LPLVUJXQOOQHMX-QWBHMCJMSA-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)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
SMILES C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
InChI Key LPLVUJXQOOQHMX-QWBHMCJMSA-N
Molecular Formula C42H62O16
Exact Mass 822.404 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-BS003794
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:53.586026
MetadataModified 2025-02-09T08:50:21.120008
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15365 Brenda
45060 Brenda
ZINC000096015174 ZINC
MTBLC15939 Metabolights
5309 Brenda
DB13751 DrugBank
7205 Brenda
4646 Brenda
SCHEMBL17684 SureChEMBL
14982 PubChem
60028429 NMRShiftDB
179224 Brenda
14889369 PubChem: Thomson Pharma
6FO62043WK FDA SRS
139014-59-8 ACToR
Glycyrrhizic-acid Selleck
14767124 PubChem: Thomson Pharma
PD014506 ProbesDrugs
30316177 eMolecules
6718806 eMolecules
15939 ChEBI
CHEMBL441687 ChEMBL
12014953 PubChem: Drugs of the Future
GLYCYRRHIZIC ACID rxnorm
1325 DrugCentral
DTXSID8047006 EPA CompTox Dashboard
DIPOTASSIUM GLYCYRRHIZINATE clinicaltrials
DIPOTASSIUM GLYCYRRHIZATE clinicaltrials
GLYCYRRHIZINATE DIPOTASSIUM clinicaltrials
GLYCYRRHIZIN clinicaltrials
GLYCYRRHIZIC ACID clinicaltrials
HY-N0184 MedChemExpress
GLYCYRRHETINIC ACID rxnorm
GLYCYRRHIZIN DailyMed
50185127 BindingDB
J1.238F Nikkaji
4688 Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.