Dataset

Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR); LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003698 contains the MS2 mass spectrum of Cauloside C (3-Glu(1-2)Ara Hederagenin) (NMR) with the InChIkey RROGHRHLBLVQSG-UUWFFIQNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
SMILES C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI Key RROGHRHLBLVQSG-UUWFFIQNSA-N
Molecular Formula C41H66O13
Exact Mass 766.450 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-BS-BS003698
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MetadataPublished 2017-12-01
Related Molecule
  • (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:81174 chebi
    CHEMBL537960 chembl
    30789027 surechembl
    13878151 pubchem
    909OGZ2782 fdasrs
    PD121667 probes_and_drugs
    Molport-046-836-952 molport
    The data in this table is sourced from UniChem at EBI.