Dataset

3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001209 contains the MS mass spectrum of 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR) with the InChIkey BFDLDIKIPJXHON-QLFUKLNHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)/t21-,24-,25-,26-,27+,28+,29?,30?,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53+,54-,55+/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)OC(C)=O)O)O)=O)[H])C)C)C)C)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)O)CO)O
InChI Key BFDLDIKIPJXHON-QLFUKLNHSA-N
Molecular Formula C55H86O26
Exact Mass 1162.541 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-BS001209
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3R,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-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-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
    134720718 PubChem
    The data in this table is sourced from UniChem at EBI.