Dataset

Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00095 contains the MS2 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 O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00095
Version
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Maintainer
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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.