Dataset

3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS2; CE:53 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001139 contains the MS2 mass spectrum of 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR) with the InChIkey MFUIQYJWLPDASM-JVXCVNMSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H78O17/c1-43(2)13-15-48(42(60)65-41-39(59)38(58)36(56)29(20-50)63-41)16-14-46(5)24(25(48)18-43)7-8-31-44(3)11-10-32(45(4,22-51)30(44)9-12-47(31,46)6)64-40-23(33(53)26(52)21-61-40)17-27-34(54)37(57)35(55)28(19-49)62-27/h7,23,25-41,49-59H,8-22H2,1-6H3/t23-,25+,26+,27+,28-,29-,30?,31?,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,44+,45+,46-,47-,48+/m1/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]7OC[C@@H]([C@@H]([C@H]7C[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O
InChI Key MFUIQYJWLPDASM-JVXCVNMSSA-N
Molecular Formula C48H78O17
Exact Mass 926.524 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-BS001139
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MetadataPublished 2017-12-01
Related Molecule
  • [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-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
    134749305 PubChem
    The data in this table is sourced from UniChem at EBI.