Heptaibin (CHEBI:199419)

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CHEBI:199419 - Heptaibin

ChEBI ID	CHEBI:199419
ChEBI Name	Heptaibin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C76H118N16O19
Net Charge	0
Average Mass	1559.873
Monoisotopic Mass	1558.87592
SMILES	CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C
InChI	InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50?,51-,52-,53-,56?/m0/s1
InChIKey	OESVNVWXOTVKHT-ILZKSTJLSA-N

Species of Metabolite	Component	Source	Comments
Emericellopsis (ncbitaxon:45244)	-	PubMed (10994817)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Heptaibin (CHEBI:199419) is a oligopeptide (CHEBI:25676)

IUPAC Name
(2S)-2-[[(2S,4R)-1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide

IUPAC Name

(2S)-2-[[(2S,4R)-1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide

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78436502	ChemSpider