Dataset

3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:41 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001005 contains the MS2 mass spectrum of 3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey MOBNVBHCGSZLDY-VBYBTYMUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C57H88O28/c1-22-37(80-44-34(66)30(62)26(60)18-76-44)38(81-48-41(69)57(75,20-58)21-78-48)36(68)46(79-22)83-40-31(63)27(61)19-77-47(40)85-50(74)56-14-12-51(2,3)16-24(56)23-8-9-28-52(4)17-25(59)42(84-45-35(67)32(64)33(65)39(82-45)43(70)71)55(7,49(72)73)29(52)10-11-54(28,6)53(23,5)13-15-56/h8,22,24-42,44-48,58-69,75H,9-21H2,1-7H3,(H,70,71)(H,72,73)/t22-,24-,25-,26+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,44-,45-,46-,47-,48-,52+,53+,54+,55-,56-,57+/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@@](CC4)(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[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)C(O)=O)O
InChI Key MOBNVBHCGSZLDY-VBYBTYMUSA-N
Molecular Formula C57H88O28
Exact Mass 1220.546 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-BS001005
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134750150 PubChem
    The data in this table is sourced from UniChem at EBI.