Dataset

3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001161 contains the MS mass spectrum of 3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR) with the InChIkey RHZZPKBPURDXHT-PDXZTVMWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C51H80O23/c1-46(2)11-13-51(45(67)74-43-37(65)35(63)33(61)26(19-53)69-43)14-12-49(5)22(23(51)16-46)7-8-29-47(3)17-24(56)41(48(4,21-55)28(47)9-10-50(29,49)6)73-44-38(66)40(71-31(59)15-30(57)58)39(27(20-54)70-44)72-42-36(64)34(62)32(60)25(18-52)68-42/h7,23-29,32-44,52-56,60-66H,8-21H2,1-6H3,(H,57,58)/t23-,24-,25+,26+,27+,28?,29?,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44-,47-,48-,49+,50+,51-/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)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)O
InChI Key RHZZPKBPURDXHT-PDXZTVMWSA-N
Molecular Formula C51H80O23
Exact Mass 1060.509 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-BS001161
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MetadataPublished 2017-12-01
Related Molecule
  • 3-[(2R,3R,4R,5R,6R)-2-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4-(hydroxymethyl)-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-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3-oxopropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134763813 pubchem
    The data in this table is sourced from UniChem at EBI.