Hypomurocin B-3b (CHEBI:214858)

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CHEBI:214858 - Hypomurocin B-3b

ChEBI ID	CHEBI:214858
ChEBI Name	Hypomurocin B-3b
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C80H140N20O22
Net Charge	0
Average Mass	1734.118
Monoisotopic Mass	1733.04511
SMILES	CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(C)C)C(C)C
InChI	InChI=1S/C80H140N20O22/c1-27-80(26,97-60(110)47(31-33-54(82)105)89-67(117)75(16,17)94-61(111)48(35-40(2)3)85-57(107)44(10)84-59(109)51(39-102)90-66(116)74(14,15)92-45(11)103)71(121)91-56(43(8)9)64(114)96-73(12,13)65(115)83-37-55(106)93-77(20,21)69(119)99-79(24,25)72(122)100-34-28-29-52(100)63(113)86-49(36-41(4)5)62(112)95-78(22,23)70(120)98-76(18,19)68(118)88-46(30-32-53(81)104)58(108)87-50(38-101)42(6)7/h40-44,46-52,56,101-102H,27-39H2,1-26H3,(H2,81,104)(H2,82,105)(H,83,115)(H,84,109)(H,85,107)(H,86,113)(H,87,108)(H,88,118)(H,89,117)(H,90,116)(H,91,121)(H,92,103)(H,93,106)(H,94,111)(H,95,112)(H,96,114)(H,97,110)(H,98,120)(H,99,119)
InChIKey	AGXWFKNWQFBFLQ-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
[Hypocrea muroiana (ncbitaxon:78397)	-	DOI (10.1002/jlac.199719970421)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Hypomurocin B-3b (CHEBI:214858) is a polypeptide (CHEBI:15841)

IUPAC Name
2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide

IUPAC Name

2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide

Manual Xrefs	Databases
78444890	ChemSpider