Dataset

Glycyrrhizic acid

This MassBank record with Accession MSBNK-BS-BS003796 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-BS003796
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:12.526724
MetadataModified 2024-01-11T12:33:12.690635
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
60028429 NMRShiftDB
GLYCYRRHIZIN DailyMed
GLYCYRRHIZIN clinicaltrials
GLYCYRRHIZIC ACID clinicaltrials
4688 Guide to Pharmacology
J1.238F Nikkaji
50185127 BindingDB
1325 DrugCentral
DTXSID8047006 EPA CompTox Dashboard
GLYCYRRHIZINATE DIPOTASSIUM clinicaltrials
GLYCYRRHIZIC ACID rxnorm
GLYCYRRHETINIC ACID rxnorm
DIPOTASSIUM GLYCYRRHIZINATE clinicaltrials
DIPOTASSIUM GLYCYRRHIZATE clinicaltrials
HY-N0184 MedChemExpress
4646 Brenda
15365 Brenda
45060 Brenda
DB13751 DrugBank
MTBLC15939 Metabolights
7205 Brenda
5309 Brenda
ZINC000096015174 ZINC
14767124 PubChem: Thomson Pharma
14982 PubChem
PD014506 ProbesDrugs
179224 Brenda
6FO62043WK FDA SRS
139014-59-8 ACToR
Glycyrrhizic-acid Selleck
14889369 PubChem: Thomson Pharma
MolPort-006-113-280 MolPort
SCHEMBL17684 SureChEMBL
The data in this table is sourced from UniChem at EBI.