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CHEBI:201691 - Circulocin delta

ChEBI IDCHEBI:201691
ChEBI NameCirculocin delta
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H86N10O11
Net Charge0
Average Mass967.264
Monoisotopic Mass966.64775
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C47H86N10O11/c1-8-29(4)38-43(64)57-39(31(6)58)44(65)54-35(27-36(48)60)41(62)52-30(5)46(67)68-32(7)40(45(66)53-34(25-28(2)3)42(63)56-38)55-37(61)26-33(59)23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-51-47(49)50/h28-35,38-40,58-59H,8-27H2,1-7H3,(H2,48,60)(H,52,62)(H,53,66)(H,54,65)(H,55,61)(H,56,63)(H,57,64)(H4,49,50,51)/t29-,30+,31+,32+,33?,34+,35+,38-,39+,40-/m0/s1
InChIKeyZBNRZRMJRWWLRA-BXEJONFISA-N
Species of MetaboliteComponentSourceComments
Niallia circulans (ncbitaxon:1397) - DOI (10.1016/s0040-4020(00)01135-2)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Circulocin delta (CHEBI:201691) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-19-(diaminomethylideneamino)-3-hydroxynonadecanamide
Manual XrefsDatabases
78439632ChemSpider