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CHEBI:221575 - Circulocin alpha

ChEBI IDCHEBI:221575
ChEBI NameCirculocin alpha
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H79N9O10
Net Charge0
Average Mass930.202
Monoisotopic Mass929.59499
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32+,34?,35-,36+,37-,40-,41-/m0/s1
InChIKeyPDSOZZKZFPPASM-ZWAFWXRUSA-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 alpha (CHEBI:221575) 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)-3-hydroxynonadecanoyl]amino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid
Manual XrefsDatabases
78439803ChemSpider