Dataset

3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:65 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001205 contains the MS2 mass spectrum of 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR) with the InChIkey GXDXOYYVPOQAPN-NVEWTADNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C58H92O29/c1-21-42(83-46-38(71)32(65)25(62)19-78-46)37(70)40(73)47(80-21)85-44-33(66)26(63)20-79-50(44)87-52(77)58-13-12-53(2,3)14-23(58)22-8-9-29-54(4)15-24(61)45(57(7,51(75)76)30(54)10-11-55(29,5)56(22,6)16-31(58)64)86-49-41(74)43(35(68)28(18-60)82-49)84-48-39(72)36(69)34(67)27(17-59)81-48/h8,21,23-50,59-74H,9-20H2,1-7H3,(H,75,76)/t21-,23-,24-,25+,26-,27+,28+,29?,30?,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1
SMILES [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(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)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O)CO)O
InChI Key GXDXOYYVPOQAPN-NVEWTADNSA-N
Molecular Formula C58H92O29
Exact Mass 1252.572 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-BS001205
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3R,4S,6aR,6bS,8R,8aR,12aS,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134734008 PubChem
    The data in this table is sourced from UniChem at EBI.