Dataset

Acarbose; LC-ESI-Q; MS; POS; 90 V

This MassBank record with Accession MSBNK-Waters-WA001364 contains the MS mass spectrum of Acarbose with the InChIkey XUFXOAAUWZOOIT-UGEKTDRHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
SMILES OCC(=C1)C(O)C(O)C(O)C1NC(C(C)4)C(O)C(O)C(O4)OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2
InChI Key XUFXOAAUWZOOIT-UGEKTDRHSA-N
Molecular Formula C25H43NO18
Exact Mass 645.248 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-WA001364
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-2053937515 Mcule
    SCHEMBL5316305 SureChEMBL
    123080 Brenda
    4775595 eMolecules
    70121339 NMRShiftDB
    PD000582 ProbesDrugs
    41774 PubChem
    16651262 PubChem: Thomson Pharma
    LSM-4345 LINCS
    39 DrugCentral
    23406 BindingDB
    J33.395F Nikkaji
    2376 ChEBI
    C06802 KEGG Ligand
    CHEMBL404271 ChEMBL
    SAM001246733 NIH Clinical Collection
    The data in this table is sourced from UniChem at EBI.