Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00219 contains the MS2 mass spectrum of Neriifolin with the InChIkey VPUNMTHWNSJUOG-BAOINKAISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
SMILES CO[C@H]([C@@H](O)1)[C@@H]([C@H](O[C@@H](C6)C[C@]([H])([C@](C6)2C)CC[C@]([C@@]43O)([H])[C@@](CC[C@]3(C)[C@@](C(C5)=CC(O5)=O)(CC4)[H])([H])2)O[C@@H](C)1)O
InChI Key VPUNMTHWNSJUOG-BAOINKAISA-N
Molecular Formula C30H46O8
Exact Mass 534.319 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00219
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    441867 PubChem
    14885553 PubChem: Thomson Pharma
    PD157850 ProbesDrugs
    60082038 NMRShiftDB
    SCHEMBL644057 SureChEMBL
    MTBLC7522 Metabolights
    DTXSID40881390 EPA CompTox Dashboard
    ZINC000008214742 ZINC
    7522 ChEBI
    C08876 KEGG Ligand
    5RD2ADS9WV FDA SRS
    HY-N8441 MedChemExpress
    J12.074J Nikkaji
    IMINIB CCDC
    LMST01120021 LipidMaps
    CHEMBL501533 ChEMBL
    The data in this table is sourced from UniChem at EBI.