Dataset

3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR); LC-ESI-QTOF; MS

This MassBank record with Accession MSBNK-BS-BS001201 contains the MS mass spectrum of 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR) with the InChIkey SNGYMHPNQVEJCO-HUSOEYKKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
SMILES [C@H]1([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)C([H])=O)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O
InChI Key SNGYMHPNQVEJCO-HUSOEYKKSA-N
Molecular Formula C44H66O17
Exact Mass 866.430 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-BS001201
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 3-[(2S,3R,4S,5R)-2-[[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3-oxopropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134767262 PubChem
    The data in this table is sourced from UniChem at EBI.