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CHEBI:220067 - N-hydroxymethyl12-keto pretubulysin D

ChEBI IDCHEBI:220067
ChEBI NameN-hydroxymethyl12-keto pretubulysin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H53N5O7S
Net Charge0
Average Mass699.915
Monoisotopic Mass699.36657
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CO)[C@H](C(=O)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C36H53N5O7S/c1-7-23(4)31(39-34(45)28-15-11-12-16-40(28)6)35(46)41(21-42)32(22(2)3)29(43)19-30-38-27(20-49-30)33(44)37-26(17-24(5)36(47)48)18-25-13-9-8-10-14-25/h8-10,13-14,20,22-24,26,28,31-32,42H,7,11-12,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)/t23-,24-,26+,28+,31-,32-/m0/s1
InChIKeyQFLHIKUPIBOTKU-XXIVNECHSA-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-hydroxymethyl12-keto pretubulysin D (CHEBI:220067) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4R)-4-[[2-[(3S)-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
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