Dataset

Saponarin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003669 contains the MS2 mass spectrum of Saponarin with the InChIkey HGUVPEBGCAVWID-KETMJRJWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])C5(C(C(C(C(O5)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])O[H])[H])[H])[H])O[H])[H])[H]
InChI Key HGUVPEBGCAVWID-KETMJRJWSA-N
Molecular Formula C27H30O15
Exact Mass 594.159 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-BS003669
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C08064 KEGG Ligand
    J94.482C Nikkaji
    HY-N5083 MedChemExpress
    DTXSID10174201 EPA CompTox Dashboard
    CB7131756 ChemicalBook
    171750 Brenda
    14764780 PubChem: Thomson Pharma
    3081Z76OX9 FDA SRS
    SCHEMBL2489122 SureChEMBL
    20310-89-8 ACToR
    60022856 NMRShiftDB
    PD165996 ProbesDrugs
    LMPK12110292 LipidMaps
    CHEMBL4640510 ChEMBL
    441381 PubChem
    75439 ChEBI
    ZINC000004097454 ZINC
    MTBLC75439 Metabolights
    The data in this table is sourced from UniChem at EBI.