EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205105 - Desacetyltubulysin E

ChEBI IDCHEBI:205105
ChEBI NameDesacetyltubulysin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H61N5O8S
Net Charge0
Average Mass772.022
Monoisotopic Mass771.42408
SMILESCCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C40H61N5O8S/c1-8-15-34(47)53-24-45(39(50)35(26(5)9-2)43-37(49)31-18-13-14-19-44(31)7)32(25(3)4)22-33(46)38-42-30(23-54-38)36(48)41-29(20-27(6)40(51)52)21-28-16-11-10-12-17-28/h10-12,16-17,23,25-27,29,31-33,35,46H,8-9,13-15,18-22,24H2,1-7H3,(H,41,48)(H,43,49)(H,51,52)/t26-,27-,29+,31+,32+,33+,35-/m0/s1
InChIKeyDOYIXGPYLLRQLL-PKHFACMMSA-N
Species of MetaboliteComponentSourceComments
Cystobacterspecies SBCb004 (ncbitaxon:764904) - PubMed (20338521)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Desacetyltubulysin E (CHEBI:205105) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4R)-4-[[2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
Manual XrefsDatabases
78442601ChemSpider