Dataset

7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001100 contains the MS mass spectrum of 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR) with the InChIkey TVHAXOXLQDESPI-OJBICJBZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-11-19(40)25-20(41)13-21(53-23(25)12-17)15-4-6-16(38)7-5-15/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
SMILES O=C1C2=C(OC(=C1)C3=CC=C(C=C3)O)C=C(C=C2O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)C(O)=O
InChI Key TVHAXOXLQDESPI-OJBICJBZSA-N
Molecular Formula C37H34O20
Exact Mass 798.164 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-BS001100
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134768871 PubChem
    The data in this table is sourced from UniChem at EBI.