Dataset

Yohimbine; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA002419 contains the MS mass spectrum of Yohimbine with the InChIkey BLGXFZZNTVWLAY-SCYLSFHTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
SMILES COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI Key BLGXFZZNTVWLAY-SCYLSFHTSA-N
Molecular Formula C21H26N2O3
Exact Mass 354.194 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-Waters-WA002419
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL33954 SureChEMBL
    MCULE-1043513122 Mcule
    CB4129677 ChemicalBook
    yohimbine DailyMed
    HMDB0015464 Human Metabolome Database
    95376 Brenda
    ZINC000003860825 ZINC
    MTBLC10093 Metabolights
    60026147 NMRShiftDB
    PD009520 ProbesDrugs
    yohimbine Atlas
    2Y49VWD90Q FDA SRS
    14754428 PubChem: Thomson Pharma
    146-48-5 ACToR
    PA451946 PharmGKB
    14852160 PubChem: Thomson Pharma
    LSM-2779 LINCS
    1933610 eMolecules
    C09256 KEGG Ligand
    CHEMBL15245 ChEMBL
    10093 ChEBI
    DB01392 DrugBank
    8969 PubChem
    YOHIMBINE clinicaltrials
    YOHIMBINE HYDROCHLORIDE clinicaltrials
    HY-12715 MedChemExpress
    YOCON rxnorm
    YOHIMBINE rxnorm
    YOHIMBINE HYDROCHLORIDE rxnorm
    YOHIMBINE DailyMed
    50203564 BindingDB
    50013515 BindingDB
    ZZZSHG CCDC
    J9.366A Nikkaji
    102 Guide to Pharmacology
    3659 DrugCentral
    DTXSID9040130 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.