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CHEBI:189378 - 11-hydroxy-N-desmethyl 12-keto pretubulysin D

ChEBI IDCHEBI:189378
ChEBI Name11-hydroxy-N-desmethyl 12-keto pretubulysin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H51N5O7S
Net Charge0
Average Mass685.888
Monoisotopic Mass685.35092
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C(=O)C(O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C35H51N5O7S/c1-7-21(4)28(39-32(44)26-15-11-12-16-40(26)6)33(45)38-27(20(2)3)29(41)30(42)34-37-25(19-48-34)31(43)36-24(17-22(5)35(46)47)18-23-13-9-8-10-14-23/h8-10,13-14,19-22,24,26-28,30,42H,7,11-12,15-18H2,1-6H3,(H,36,43)(H,38,45)(H,39,44)(H,46,47)/t21-,22-,24+,26+,27-,28-,30?/m0/s1
InChIKeyKCPIHEYQIBMMLE-BDVXFMJFSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
ChEBI Ontology
Outgoing Relation(s)
11-hydroxy-N-desmethyl 12-keto pretubulysin D (CHEBI:189378) has functional parent γ-amino acid (CHEBI:33707)
11-hydroxy-N-desmethyl 12-keto pretubulysin D (CHEBI:189378) is a organonitrogen compound (CHEBI:35352)
11-hydroxy-N-desmethyl 12-keto pretubulysin D (CHEBI:189378) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,4R)-4-[[2-[(3S)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
Manual XrefsDatabases
78442644ChemSpider