Dataset

Ginsenoside Re; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR305322 contains the MS2 mass spectrum of Ginsenoside Re with the InChIkey PWAOOJDMFUQOKB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
SMILES CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
InChI Key PWAOOJDMFUQOKB-UHFFFAOYSA-N
Molecular Formula C48H82O18
Exact Mass 947.166 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-RIKEN-PR305322
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    432449 PubChem
    60030843 NMRShiftDB
    PD056300 ProbesDrugs
    29549699 eMolecules
    51542-56-4 ACToR
    52286-59-6 ACToR
    HMDB0035749 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.