Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU105302 contains the MS2 mass spectrum of Clarithromycin with the InChIkey AGOYDEPGAOXOCK-KCBOHYOISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
InChI Key AGOYDEPGAOXOCK-KCBOHYOISA-N
Molecular Formula C38H69NO13
Exact Mass 747.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU105302
Version
Author
Maintainer
Language
MetadataPublished 2015-12-06
Related Molecule
  • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    clarithromycin DailyMed
    ZINC000085534098 ZINC
    PA449028 PharmGKB
    HMDB0015342 Human Metabolome Database
    CB2225614 ChemicalBook
    84029 PubChem
    3732 ChEBI
    SCHEMBL38125 SureChEMBL
    MCULE-7168853332 Mcule
    PD001219 ProbesDrugs
    DB01211 DrugBank
    H1250JIK0A FDA SRS
    LSM-5606 LINCS
    14937909 PubChem: Thomson Pharma
    clarithromycin Selleck
    14913515 PubChem: Thomson Pharma
    116836-41-0 ACToR
    4775688 eMolecules
    CHEMBL1741 ChEMBL
    12013874 PubChem: Drugs of the Future
    SAM001246748 NIH Clinical Collection
    CTY PDBe
    C06912 KEGG Ligand
    50404044 BindingDB
    NAVSUY CCDC
    CLARITHROMYCIN DailyMed
    229297 Brenda
    229298 Brenda
    BIAXIN rxnorm
    CLARITHROMYCIN rxnorm
    A-56268 clinicaltrials
    KLACID clinicaltrials
    KLARICID clinicaltrials
    BIAXIN clinicaltrials
    ABBOTT-56268 clinicaltrials
    ZECLAR clinicaltrials
    CLARITHROMYCIN clinicaltrials
    HY-17508 MedChemExpress
    TE-031 clinicaltrials
    DTXSID3022829 EPA CompTox Dashboard
    LMPK04000014 LipidMaps
    668 DrugCentral
    J134.033F Nikkaji
    10903 Guide to Pharmacology
    22099 Brenda
    The data in this table is sourced from UniChem at EBI.