Dataset

3-Glu(1-2)Glu-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:56 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001126 contains the MS2 mass spectrum of 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey GOIICROVOYDKKG-RMOCACDQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23-,24+,25+,26+,27?,28?,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
SMILES C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)CO
InChI Key GOIICROVOYDKKG-RMOCACDQSA-N
Molecular Formula C48H78O19
Exact Mass 958.514 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-BS-BS001126
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MetadataPublished 2017-12-01
Related Molecule
  • [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(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-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-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134733135 pubchem
    The data in this table is sourced from UniChem at EBI.