Dataset

Ginsenoside Rb1; LC-ESI-ITTOF; MS; [M-H]-

This MassBank record with Accession MSBNK-Univ_Toyama-TY000011 contains the MS mass spectrum of Ginsenoside Rb1 with the InChIkey GZYPWOGIYAIIPV-JBDTYSNRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
SMILES C(OC(O8)(C(C(C(O)C8CO)O)OC(O7)(C(O)C(C(C7CO)O)O)[H])[H])(C1(C)C)CCC(C)(C2([H])6)C([H])(CCC2(C)C(C3([H])C(O)C6)(C)CCC(C(C)(OC(C5O)OC(C(C5O)O)COC(O4)C(C(O)C(O)C(CO)4)O)CCC=C(C)C)([H])3)1
InChI Key GZYPWOGIYAIIPV-JBDTYSNRSA-N
Molecular Formula C54H92O23
Exact Mass 1108.603 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Univ_Toyama-TY000011
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MetadataPublished 2016-01-19
Related Molecule
  • (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC67989 Metabolights
    175326 Brenda
    CB7237661 ChemicalBook
    3919 Brenda
    67989 Rhea
    67989 ChEBI
    9898279 PubChem
    14866015 PubChem: Thomson Pharma
    PD012060 ProbesDrugs
    14866014 PubChem: Thomson Pharma
    60027573 NMRShiftDB
    26750358 eMolecules
    30513029 eMolecules
    CHEMBL501515 ChEMBL
    7413S0WMH6 FDA SRS
    HY-N0039 MedChemExpress
    50317541 BindingDB
    LMPR0106080013 LipidMaps
    J61.213H Nikkaji
    DB06749 DrugBank
    The data in this table is sourced from UniChem at EBI.