Wbeta2220 (CHEBI:220861)

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CHEBI:220861 - Wbeta2220

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ChEBI ID	CHEBI:220861
ChEBI Name	Wbeta2220
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H40N4O8S
Net Charge	0
Average Mass	580.704
Monoisotopic Mass	580.25669
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](CS(=O)(=O)O)C(C)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChI	InChI=1S/C27H40N4O8S/c1-6-15(3)21-25(34)30-22(16(4)7-2)26(35)31-23(19(17(5)32)14-40(37,38)39)27(36)28-20(24(33)29-21)13-18-11-9-8-10-12-18/h8-12,15-16,19-23H,6-7,13-14H2,1-5H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38,39)/t15-,16-,19+,20-,21-,22-,23-/m0/s1
InChIKey	YWMWRRNNRCIAAJ-WGPXQLEISA-N

Species of Metabolite	Component	Source	Comments
Nonomuraeaspecies (ncbitaxon:1883105)	-	DOI (10.1016/j.tetlet.2008.03.054)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Wbeta2220 (CHEBI:220861) is a oligopeptide (CHEBI:25676)

IUPAC Name
(2S)-2-[(2S,5S,8S,11S)-5-benzyl-8,11-bis[(2S)-butan-2-yl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]-3-oxobutane-1-sulonic acid

Manual Xrefs	Databases
24696464	ChemSpider