Efrapeptin D (CHEBI:222632)

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CHEBI:222632 - Efrapeptin D

ChEBI ID	CHEBI:222632
ChEBI Name	Efrapeptin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C81H139N18O16
Net Charge	+1
Average Mass	1621.113
Monoisotopic Mass	1620.06110
SMILES	CC[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)(C)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
InChI	InChI=1S/C81H138N18O16/c1-22-81(21,72(113)85-53(43-49(2)3)48-96-39-30-38-95-37-29-34-62(95)96)92-64(105)55(45-51(6)7)86-60(102)46-84-68(109)75(9,10)89-66(107)57-32-25-28-42-99(57)74(115)80(19,20)94-70(111)77(13,14)88-61(103)47-83-59(101)35-36-82-63(104)54(44-50(4)5)87-69(110)76(11,12)93-71(112)78(15,16)90-67(108)58-33-24-27-41-98(58)73(114)79(17,18)91-65(106)56-31-23-26-40-97(56)52(8)100/h49-51,53-58H,22-48H2,1-21H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1/t53-,54-,55-,56-,57-,58-,81-/m0/s1
InChIKey	HNZKXCFCVMPHGN-BYXRWWRZSA-O

Species of Metabolite	Component	Source	Comments
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 D (CHEBI:222632) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-1-acetyl-N-[1-[(2S)-2-[[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-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide

IUPAC Name

(2S)-1-acetyl-N-[1-[(2S)-2-[[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-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide

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