Dataset

Daidzin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003830 contains the MS2 mass spectrum of Daidzin with the InChIkey KYQZWONCHDNPDP-QNDFHXLGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N
Molecular Formula C21H20O9
Exact Mass 416.111 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-BS003830
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
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    DB02115 DrugBank
    DZN PDBe
    CHEMBL486422 ChEMBL
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    LMPK12050013 LipidMaps
    248534 Brenda
    50409029 BindingDB
    J22.589D Nikkaji
    MCULE-3986261063 Mcule
    129146 Brenda
    ZINC000004098610 ZINC
    4R2X91A5M5 FDA SRS
    256598 Brenda
    107971 PubChem
    14929155 PubChem: Thomson Pharma
    SCHEMBL315373 SureChEMBL
    PD008540 ProbesDrugs
    60022415 NMRShiftDB
    15006457 PubChem: Thomson Pharma
    1329-08-4 ACToR
    496374 eMolecules
    42202 ChEBI
    48965 Brenda
    11529 Brenda
    11121 Brenda
    123722 Brenda
    37130 Brenda
    HMDB0033991 Human Metabolome Database
    42202 Rhea
    CB8447760 ChemicalBook
    23180 Brenda
    45451 Brenda
    34690 Brenda
    4380 Brenda
    MTBLC42202 Metabolights
    The data in this table is sourced from UniChem at EBI.