Dataset

Naringin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003382 contains the MS2 mass spectrum of Naringin with the InChIkey DFPMSGMNTNDNHN-ZPHOTFPESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])OC3=C(C(=C4C(=O)C([C@]([H])(OC4=C3[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])([H])[H])O[H])[H])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H]
InChI Key DFPMSGMNTNDNHN-ZPHOTFPESA-N
Molecular Formula C27H32O14
Exact Mass 580.179 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-BS003382
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    28819 ChEBI
    C09789 KEGG Ligand
    CHEMBL451532 ChEMBL
    56310603 PubChem: Drugs of the Future
    MCULE-8755204723 Mcule
    DTXSID6022478 EPA CompTox Dashboard
    J10.482E Nikkaji
    TAFBEH CCDC
    50241582 BindingDB
    LMPK12140235 LipidMaps
    NARINGIN rxnorm
    HY-N0153 MedChemExpress
    4738 Guide to Pharmacology
    442428 PubChem
    60022485 NMRShiftDB
    ZWN PDBe
    PD017564 ProbesDrugs
    DB16859 DrugBank
    144202269 PubChem: Thomson Pharma
    LSM-2038 LINCS
    SCHEMBL23432 SureChEMBL
    Naringin(Naringoside) Selleck
    14838025 PubChem: Thomson Pharma
    N7TD9J649B FDA SRS
    10363023 eMolecules
    1935930 eMolecules
    MCULE-5348711723 Mcule
    ZINC000008143604 ZINC
    124565 Brenda
    211874 Brenda
    MTBLC28819 Metabolights
    27226 Brenda
    HMDB0002927 Human Metabolome Database
    2858 Brenda
    The data in this table is sourced from UniChem at EBI.