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CHEBI:221350 - 11-Acetoxy-N-hydroxymethyl-pretubulysin

ChEBI IDCHEBI:221350
ChEBI Name11-Acetoxy-N-hydroxymethyl-pretubulysin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H57N5O8S
Net Charge0
Average Mass743.968
Monoisotopic Mass743.39278
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CO)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C38H57N5O8S/c1-8-24(4)33(41-35(47)30-16-12-13-17-42(30)7)37(48)43(22-44)31(23(2)3)20-32(51-26(6)45)36-40-29(21-52-36)34(46)39-28(18-25(5)38(49)50)19-27-14-10-9-11-15-27/h9-11,14-15,21,23-25,28,30-33,44H,8,12-13,16-20,22H2,1-7H3,(H,39,46)(H,41,47)(H,49,50)/t24-,25-,28+,30+,31+,32?,33-/m0/s1
InChIKeyIVAMWOWNWPBUJU-ZTJQOVPWSA-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)
11-Acetoxy-N-hydroxymethyl-pretubulysin (CHEBI:221350) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
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78442659ChemSpider