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

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

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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
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.