Dataset

Dioscin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00890 contains the MS2 mass spectrum of Dioscin with the InChIkey VNONINPVFQTJOC-ZGXDEBHDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
SMILES [C@@]([H])([C@@]([H])49)(C1)[C@](CC[C@@]4([C@](C5=CC9)(CC[C@H](O[C@H](O7)[C@H](O[C@H](O8)[C@H](O)[C@H](O)[C@H]([C@@H]8C)O)[C@@H](O)[C@@H]([C@H]7CO)O[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)C5)C)[H])([C@]([C@H](C)2)([H])[C@](O[C@@]2(C3)OC[C@@H](C3)C)([H])1)C
InChI Key VNONINPVFQTJOC-ZGXDEBHDSA-N
Molecular Formula C45H72O16
Exact Mass 868.482 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00890
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MetadataPublished 2019-01-15
Related Molecule
  • (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    19055 Brenda
    74023 Rhea
    CB2768036 ChemicalBook
    ZINC000238809530 ZINC
    MTBLC74023 Metabolights
    SCHEMBL526528 SureChEMBL
    74023 ChEBI
    119245 PubChem
    LMST01080053 LipidMaps
    15933642 PubChem: Thomson Pharma
    19057-60-4 ACToR
    Dioscin(Collettiside-III) Selleck
    14840947 PubChem: Thomson Pharma
    PD012045 ProbesDrugs
    36516840 eMolecules
    CHEMBL507001 ChEMBL
    C08897 KEGG Ligand
    J15.520I Nikkaji
    840 Guide to Pharmacology
    HY-N0124 MedChemExpress
    3B95U4OLWV FDA SRS
    50088500 BindingDB
    The data in this table is sourced from UniChem at EBI.