Dataset

Glycyrrhizin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO003001 contains the MS2 mass spectrum of Glycyrrhizin with the InChIkey LPLVUJXQOOQHMX-QWBHMCJMSA-N.

Chemical Information

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 OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
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-Keio_Univ-KO003001
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MetadataPublished 2016-01-19
Related Molecule
  • (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 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.