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CHEBI:66300 - cyclodepsipeptide 2

ChEBI IDCHEBI:66300
ChEBI Namecyclodepsipeptide 2
Stars
DefinitionAn 18-membered cyclodepsipeptide having a 3-formamido-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
FormulaC36H51N3O13
Net Charge0
Average Mass733.812
Monoisotopic Mass733.34219
SMILES[H][C@@]1([C@@H](C)CC)OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)/t19-,20+,21-,24-,25-,27-,28-/m0/s1
InChIKeyNBVBHNUFSYRTEN-YUZPYZPWSA-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)
cyclodepsipeptide 2 (CHEBI:66300) has role antineoplastic agent (CHEBI:35610)
cyclodepsipeptide 2 (CHEBI:66300) has role metabolite (CHEBI:25212)
cyclodepsipeptide 2 (CHEBI:66300) is a benzamides (CHEBI:22702)
cyclodepsipeptide 2 (CHEBI:66300) is a cyclodepsipeptide (CHEBI:35213)
cyclodepsipeptide 2 (CHEBI:66300) is a formamides (CHEBI:24079)
cyclodepsipeptide 2 (CHEBI:66300) is a phenols (CHEBI:33853)
IUPAC Name 
N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-(propan-2-yl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-(formylamino)-2-hydroxybenzamide
Citations