Dataset

Novobiocin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU116706 contains the MS2 mass spectrum of Novobiocin with the InChIkey YJQPYGGHQPGBLI-KGSXXDOSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
SMILES Cc1c(ccc2c1oc(=O)c(c2O)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O
InChI Key YJQPYGGHQPGBLI-KGSXXDOSSA-N
Molecular Formula C31H36N2O11
Exact Mass 612.232 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-Athens_Univ-AU116706
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MetadataPublished 2016-02-21
Related Molecule
  • [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01051 drugbank
    CHEBI:28368 chebi
    NOV rcsb_pdb
    CHEMBL36506 chembl
    24805 surechembl
    29884129 surechembl
    54675769 pubchem
    17EC19951N fdasrs
    PD009577 probes_and_drugs
    NIVBIO CCDC
    110726 brenda
    1758 brenda
    266194 brenda
    266195 brenda
    HMDB0015185 hmdb
    Molport-000-771-685 molport
    1974 drugcentral
    282 bindingdb
    50226181 bindingdb
    The data in this table is sourced from UniChem at EBI.