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
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01051 DrugBank
    C05080 KEGG Ligand
    NOV PDBe
    CHEMBL36506 ChEMBL
    NIVBIO CCDC
    282 BindingDB
    J743.343C Nikkaji
    1974 DrugCentral
    DTXSID3041083 EPA CompTox Dashboard
    NOVOBIOCIN clinicaltrials
    NOVOBIOCIN CALCIUM clinicaltrials
    NOVOBIOCIN SODIUM clinicaltrials
    ALBAMYCIN clinicaltrials
    NOVOBIOCIN rxnorm
    50226181 BindingDB
    CB4500553 ChemicalBook
    NOVOBIOCIN SODIUM rxnorm
    16871472 PubChem: Thomson Pharma
    4800517 eMolecules
    60023398 NMRShiftDB
    PD009577 ProbesDrugs
    novobiocin Atlas
    17EC19951N FDA SRS
    LSM-5910 LINCS
    303-81-1 ACToR
    28368 ChEBI
    HMDB0015185 Human Metabolome Database
    110726 Brenda
    ZINC000014879999 ZINC
    MTBLC28368 Metabolights
    SCHEMBL24805 SureChEMBL
    54675769 PubChem
    The data in this table is sourced from UniChem at EBI.