Dataset

Ginsenoside Rg3(R-FORM); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR308649 contains the MS2 mass spectrum of Ginsenoside Rg3(R-FORM) with the InChIkey RWXIFXNRCLMQCD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
SMILES CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Key RWXIFXNRCLMQCD-UHFFFAOYSA-N
Molecular Formula C42H72O13
Exact Mass 785.025 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308649
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[4,5-dihydroxy-2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12901617 PubChem
    HMDB0039546 Human Metabolome Database
    SCHEMBL12400395 SureChEMBL
    PD117877 ProbesDrugs
    60064584 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.