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CHEBI:222638 - Efrapeptin E

ChEBI IDCHEBI:222638
ChEBI NameEfrapeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H141N18O16
Net Charge+1
Average Mass1635.140
Monoisotopic Mass1634.07675
SMILESCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2
InChIInChI=1S/C82H140N18O16/c1-22-81(20,72(113)86-54(44-50(3)4)49-97-40-31-39-96-38-30-35-63(96)97)92-65(106)56(46-52(7)8)87-61(103)47-85-69(110)76(10,11)90-67(108)58-33-25-28-42-99(58)75(116)80(18,19)94-71(112)78(14,15)89-62(104)48-84-60(102)36-37-83-64(105)55(45-51(5)6)88-70(111)77(12,13)95-73(114)82(21,23-2)93-68(109)59-34-26-29-43-100(59)74(115)79(16,17)91-66(107)57-32-24-27-41-98(57)53(9)101/h50-52,54-59H,22-49H2,1-21H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p+1/t54-,55-,56-,57-,58-,59-,81-,82-/m0/s1
InChIKeyFRUCGMNQTOGSLR-XPFFFHCNSA-O
Species of MetaboliteComponentSourceComments
Tolypocladium inflatum (ncbitaxon:29910) - DOI (10.1021/jo00034a022)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Efrapeptin E (CHEBI:222638) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-1-acetyl-N-[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide