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CHEBI:205276 - N-desmethyl 11-acetoxy pretubulysin D

ChEBI IDCHEBI:205276
ChEBI NameN-desmethyl 11-acetoxy pretubulysin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H55N5O7S
Net Charge0
Average Mass713.942
Monoisotopic Mass713.38222
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C37H55N5O7S/c1-8-23(4)32(41-34(45)30-16-12-13-17-42(30)7)35(46)39-28(22(2)3)20-31(49-25(6)43)36-40-29(21-50-36)33(44)38-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h9-11,14-15,21-24,27-28,30-32H,8,12-13,16-20H2,1-7H3,(H,38,44)(H,39,46)(H,41,45)(H,47,48)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
InChIKeyRXKZEOMBVZELEA-UZNIZVIGSA-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)
N-desmethyl 11-acetoxy pretubulysin D (CHEBI:205276) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(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
17596486ChemSpider