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CHEBI:218672 - Permetin A

ChEBI IDCHEBI:218672
ChEBI NamePermetin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H92N12O12
Net Charge0
Average Mass1101.402
Monoisotopic Mass1100.69577
SMILESCCC(C)C1CC(=O)NC(CCN)C(=O)NC(C(C)CC)C(=O)NC(CCN)C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O1
InChIInChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)
InChIKeyNPQJTPHMCZYCNP-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (438100)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Permetin A (CHEBI:218672) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-di(butan-2-yl)-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Manual XrefsDatabases
HMDB0030527HMDB
151019ChemSpider