Brevistin (CHEBI:223928)

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CHEBI:223928 - Brevistin

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ChEBI ID	CHEBI:223928
ChEBI Name	Brevistin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C63H91N15O18
Net Charge	0
Average Mass	1346.508
Monoisotopic Mass	1345.66665
SMILES	CCC(C)CCCCC(=O)NC1C(=O)NC(CCN)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc2cc3ccccc3n2)C(=O)NC(C(C)CC)C(=O)NC(CCN)C(=O)NC(Cc2ccccc2)C(=O)OC1C
InChI	InChI=1S/C63H91N15O18/c1-6-33(3)15-11-14-20-48(80)77-54-35(5)96-63(95)46(25-36-16-9-8-10-17-36)76-58(90)41(22-24-65)72-61(93)53(34(4)7-2)78-60(92)42(27-38-26-37-18-12-13-19-39(37)69-38)70-49(81)31-67-56(88)45(30-52(85)86)75-59(91)43(28-47(66)79)71-50(82)32-68-55(87)44(29-51(83)84)74-57(89)40(21-23-64)73-62(54)94/h8-10,12-13,16-19,26,33-35,40-46,53-54,69H,6-7,11,14-15,20-25,27-32,64-65H2,1-5H3,(H2,66,79)(H,67,88)(H,68,87)(H,70,81)(H,71,82)(H,72,93)(H,73,94)(H,74,89)(H,75,91)(H,76,90)(H,77,80)(H,78,92)(H,83,84)(H,85,86)
InChIKey	UTZGLRKJAFLPQM-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	PubMed (931805)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Brevistin (CHEBI:223928) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
2-[6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-9-butan-2-yl-18-(carboxymethyl)-12-(1H-indol-2-ylmethyl)-34-methyl-33-(6-methyloctanoylamino)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid

Manual Xrefs	Databases
78444928	ChemSpider