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CHEBI:211132 - Circulocin beta

ChEBI IDCHEBI:211132
ChEBI NameCirculocin beta
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H79N9O9
Net Charge0
Average Mass914.203
Monoisotopic Mass913.60008
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51)/t32-,33+,35-,36+,37-,40-,41-/m0/s1
InChIKeyBASKMSALPGCWIZ-DGRIPJNKSA-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 beta (CHEBI:211132) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2S)-butan-2-yl]-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid
Manual XrefsDatabases
78439724ChemSpider