Dataset

3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:100 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001184 contains the MS2 mass spectrum of 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey XZNDCLRCHSKEES-KTAVYKHVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C69H110O37/c1-25-47(100-54-44(85)36(77)29(75)21-93-54)48(101-60-52(88)69(92,23-73)24-95-60)46(87)56(96-25)102-49-37(78)30(76)22-94-57(49)106-62(91)68-14-12-63(2,3)16-27(68)26-8-9-34-64(4)17-28(74)53(67(7,61(89)90)35(64)10-11-66(34,6)65(26,5)13-15-68)105-59-51(43(84)40(81)33(20-72)99-59)104-58-50(42(83)39(80)32(19-71)98-58)103-55-45(86)41(82)38(79)31(18-70)97-55/h8,25,27-60,70-88,92H,9-24H2,1-7H3,(H,89,90)/t25-,27-,28-,29+,30-,31+,32+,33+,34?,35?,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64+,65+,66+,67-,68-,69+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI Key XZNDCLRCHSKEES-KTAVYKHVSA-N
Molecular Formula C69H110O37
Exact Mass 1530.673 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-BS001184
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-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-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-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
    134780432 PubChem
    The data in this table is sourced from UniChem at EBI.