Dataset

Acarbose

This MassBank record with Accession MSBNK-Waters-WA001369 contains the MS mass spectrum of Acarbose with the InChIkey XUFXOAAUWZOOIT-UGEKTDRHSA-N.

Chemical Info

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-WA001369
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:51.679276
MetadataModified 2024-01-11T22:49:51.841523
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-2053937515 Mcule
J33.395F Nikkaji
SCHEMBL5316305 SureChEMBL
70121339 NMRShiftDB
PD000582 ProbesDrugs
41774 PubChem
16651262 PubChem: Thomson Pharma
LSM-4345 LINCS
123080 Brenda
23406 BindingDB
2376 ChEBI
39 DrugCentral
4775595 eMolecules
C06802 KEGG Ligand
CHEMBL404271 ChEMBL
SAM001246733 NIH Clinical Collection
The data in this table is sourced from UniChem at EBI.