EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:31870 - Mycobactin S

ChEBI IDCHEBI:31870
ChEBI NameMycobactin S
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC44H69N5O10
Net Charge0
Average Mass828.061
Monoisotopic Mass827.50444
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)N(O)CCCCC(NC(=O)C1COC(c2ccccc2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+
InChIKeyDQMISKWZRFJSGS-OGLMXYFKSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mycobactin S (CHEBI:31870) is a depsipeptide (CHEBI:23643)
Synonym  Source
Mycobactin SKEGG COMPOUND
Manual XrefsDatabases
C12216KEGG COMPOUND
Registry NumbersSources
CAS:26769-11-9KEGG COMPOUND