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CHEBI:212206 - N-desmethyl 12-hydroxy pretubulysinD

ChEBI IDCHEBI:212206
ChEBI NameN-desmethyl 12-hydroxy pretubulysinD
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H53N5O6S
Net Charge0
Average Mass671.905
Monoisotopic Mass671.37166
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H](C(C)C)[C@H](O)Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C35H53N5O6S/c1-7-22(4)31(39-33(43)27-15-11-12-16-40(27)6)34(44)38-30(21(2)3)28(41)19-29-37-26(20-47-29)32(42)36-25(17-23(5)35(45)46)18-24-13-9-8-10-14-24/h8-10,13-14,20-23,25,27-28,30-31,41H,7,11-12,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,28+,30-,31-/m0/s1
InChIKeyXXUVTCOCVSDKNZ-AHOUOKPHSA-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 12-hydroxy pretubulysinD (CHEBI:212206) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4R)-4-[[2-[(2R,3S)-2-hydroxy-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
78442772ChemSpider