Neoefrapeptin N (CHEBI:202035)

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CHEBI:202035 - Neoefrapeptin N

ChEBI ID	CHEBI:202035
ChEBI Name	Neoefrapeptin N
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C80H135N18O16
Net Charge	+1
Average Mass	1605.070
Monoisotopic Mass	1604.02980
SMILES	CC(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C(=O)N1CCCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCC(=O)NC1(C(=O)NC(C)(C)C(=O)N2CCCC[C@H]2C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)CN2CCC[N+]3=C2CCC3)CC1
InChI	InChI=1S/C80H134N18O16/c1-48(2)42-52(47-95-38-27-37-94-36-26-31-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-29-22-25-41-98(56)73(114)79(18,19)93-71(112)80(33-34-80)87-60(102)46-82-58(100)32-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-70(111)77(14,15)90-66(107)57-30-21-24-40-97(57)72(113)78(16,17)91-64(105)55-28-20-23-39-96(55)51(7)99/h48-50,52-57H,20-47H2,1-19H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57?/m0/s1
InChIKey	VIQJIFLMCJXDOX-VZYCVPBDSA-O

Species of Metabolite	Component	Source	Comments
Geotrichum candidum (ncbitaxon:1173061)	-	PubMed (16883776)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Neoefrapeptin N (CHEBI:202035) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-1-acetyl-N-[1-[2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[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-oxopropan-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]carbamoyl]cyclopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide

IUPAC Name

(2S)-1-acetyl-N-[1-[2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[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-oxopropan-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]carbamoyl]cyclopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide

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78443790	ChemSpider