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CHEBI:208325 - Cyclic trichrysobactin

ChEBI IDCHEBI:208325
ChEBI NameCyclic trichrysobactin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H63N9O18
Net Charge0
Average Mass1054.077
Monoisotopic Mass1053.42911
SMILESNCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)c2cccc(O)c2O)COC1=O
InChIInChI=1S/C48H63N9O18/c49-19-4-1-13-28(52-40(64)25-10-7-16-34(58)37(25)61)43(67)55-31-22-73-47(71)33(57-45(69)30(15-3-6-21-51)54-42(66)27-12-9-18-36(60)39(27)63)24-75-48(72)32(23-74-46(31)70)56-44(68)29(14-2-5-20-50)53-41(65)26-11-8-17-35(59)38(26)62/h7-12,16-18,28-33,58-63H,1-6,13-15,19-24,49-51H2,(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyUCQNSMWQRQITLO-OKYIMTKNSA-N
Species of MetaboliteComponentSourceComments
Dickeya (ncbitaxon:204037) - PubMed (21545171)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyclic trichrysobactin (CHEBI:208325) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2R)-6-amino-1-[[(3S,7S,11S)-7,11-bis[[(2R)-6-amino-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-1-oxohexan-2-yl]-2,3-dihydroxybenzamide
Manual XrefsDatabases
78437364ChemSpider