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CHEBI:66146 - kitastatin 1

ChEBI IDCHEBI:66146
ChEBI Namekitastatin 1
Stars
DefinitionAn 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity.
Last Modified10 October 2012
DownloadsMolfile
FormulaC36H53N3O12
Net Charge0
Average Mass719.829
Monoisotopic Mass719.36292
SMILES[H][C@@]1([C@@H](C)CC)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20+,21-,24-,25-,26-,28-/m0/s1
InChIKeyNHGPGFIEZTYBBN-FBIIVLIJSA-N
Species of MetaboliteComponentSourceComments
Kitasatospora (ncbitaxon:2063) - PubMed (17608530)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
kitastatin 1 (CHEBI:66146) has role antineoplastic agent (CHEBI:35610)
kitastatin 1 (CHEBI:66146) has role metabolite (CHEBI:25212)
kitastatin 1 (CHEBI:66146) is a benzamides (CHEBI:22702)
kitastatin 1 (CHEBI:66146) is a cyclodepsipeptide (CHEBI:35213)
kitastatin 1 (CHEBI:66146) is a phenols (CHEBI:33853)
kitastatin 1 (CHEBI:66146) is a primary arylamine (CHEBI:50471)
IUPAC Name 
3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide
Manual XrefsDatabases
US2010197570Patent
Registry NumbersSources
Reaxys:11184598Reaxys
Citations