Dataset

Tylosin

This MassBank record with Accession MSBNK-Athens_Univ-AU105702 contains the MS2 mass spectrum of Tylosin with the InChIkey WBPYTXDJUQJLPQ-VMXQISHHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
SMILES CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI Key WBPYTXDJUQJLPQ-VMXQISHHSA-N
Molecular Formula C46H77NO17
Exact Mass 915.519 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-AU105702
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:57:09.581647
MetadataModified 2025-02-08T19:09:04.133567
MetadataPublished 2016-02-21
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C01457 KEGG Ligand
CHEMBL42743 ChEMBL
TYK PDBe
17658 ChEBI
227783 Brenda
TYLOSIN rxnorm
HY-B0519A MedChemExpress
LMPK04000004 LipidMaps
TYLAN rxnorm
SCHEMBL3081 SureChEMBL
DB11475 DrugBank
5280440 PubChem
60022098 NMRShiftDB
46520802 PubChem: Thomson Pharma
YEF4JXN031 FDA SRS
PD055512 ProbesDrugs
6647 Brenda
ZINC000252441679 ZINC
MTBLC17658 Metabolights
The data in this table is sourced from UniChem at EBI.