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CHEBI:202914 - Circulocin gamma

ChEBI IDCHEBI:202914
ChEBI NameCirculocin gamma
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H82N10O11
Net Charge0
Average Mass939.210
Monoisotopic Mass938.61645
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCCCN=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/C45H82N10O11/c1-8-27(4)36-41(62)55-37(29(6)56)42(63)52-33(25-34(46)58)39(60)50-28(5)44(65)66-30(7)38(43(64)51-32(23-26(2)3)40(61)54-36)53-35(59)24-31(57)21-19-17-15-13-11-9-10-12-14-16-18-20-22-49-45(47)48/h26-33,36-38,56-57H,8-25H2,1-7H3,(H2,46,58)(H,50,60)(H,51,64)(H,52,63)(H,53,59)(H,54,61)(H,55,62)(H4,47,48,49)/t27-,28+,29+,30+,31?,32+,33+,36-,37+,38-/m0/s1
InChIKeyPFOSRPXICLQBQM-FCLPMFLWSA-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 gamma (CHEBI:202914) 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]-17-(diaminomethylideneamino)-3-hydroxyheptadecanamide
Manual XrefsDatabases
78439649ChemSpider