EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202258 - Desacetyltubulysin D

ChEBI IDCHEBI:202258
ChEBI NameDesacetyltubulysin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H63N5O8S
Net Charge0
Average Mass786.049
Monoisotopic Mass785.43973
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[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/C41H63N5O8S/c1-9-27(6)36(44-38(50)32-17-13-14-18-45(32)8)40(51)46(24-54-35(48)19-25(2)3)33(26(4)5)22-34(47)39-43-31(23-55-39)37(49)42-30(20-28(7)41(52)53)21-29-15-11-10-12-16-29/h10-12,15-16,23,25-28,30,32-34,36,47H,9,13-14,17-22,24H2,1-8H3,(H,42,49)(H,44,50)(H,52,53)/t27-,28-,30+,32+,33+,34+,36-/m0/s1
InChIKeyJHIJPLFWJXRAEW-PWFOTUCGSA-N
Species of MetaboliteComponentSourceComments
Cystobacterspecies SBCb004 (ncbitaxon:764904) - PubMed (20338521)
ChEBI Ontology
Outgoing Relation(s)
Desacetyltubulysin D (CHEBI:202258) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
Manual XrefsDatabases
78442541ChemSpider