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 2024-01-11T12:33:53.745791
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15939 ChEBI
12014953 PubChem: Drugs of the Future
CHEMBL441687 ChEMBL
30316177 eMolecules
6718806 eMolecules
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
4688 Guide to Pharmacology
SCHEMBL17684 SureChEMBL
J1.238F Nikkaji
50185127 BindingDB
GLYCYRRHIZIN DailyMed
GLYCYRRHIZIC ACID rxnorm
GLYCYRRHETINIC ACID rxnorm
GLYCYRRHIZIC ACID clinicaltrials
GLYCYRRHIZIN clinicaltrials
1325 DrugCentral
DIPOTASSIUM GLYCYRRHIZATE clinicaltrials
DIPOTASSIUM GLYCYRRHIZINATE clinicaltrials
HY-N0184 MedChemExpress
DTXSID8047006 EPA CompTox Dashboard
GLYCYRRHIZINATE DIPOTASSIUM clinicaltrials
4646 Brenda
MTBLC15939 Metabolights
5309 Brenda
15365 Brenda
DB13751 DrugBank
ZINC000096015174 ZINC
7205 Brenda
45060 Brenda
The data in this table is sourced from UniChem at EBI.