Bu-2841-10 (CHEBI:212131)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212131 - Bu-2841-10

Take structure to advanced search

ChEBI ID	CHEBI:212131
ChEBI Name	Bu-2841-10
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C68H100N16O21
Net Charge	0
Average Mass	1477.639
Monoisotopic Mass	1476.72489
SMILES	CCC(C)CCCCC(O)CC(=O)NC(CO)C(=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(Cc2cnc3ccccc23)C(=O)NC(C(C)CC)C(=O)NC(CCN)C(=O)NC(Cc2ccccc2)C(=O)OC1C
InChI	InChI=1S/C68H100N16O21/c1-6-35(3)15-11-12-18-40(86)27-52(88)77-50(34-85)65(101)84-58-37(5)105-68(104)49(25-38-16-9-8-10-17-38)82-62(98)44(22-24-70)78-66(102)57(36(4)7-2)83-64(100)45(26-39-31-72-42-20-14-13-19-41(39)42)75-53(89)32-73-60(96)48(30-56(93)94)81-63(99)46(28-51(71)87)76-54(90)33-74-59(95)47(29-55(91)92)80-61(97)43(21-23-69)79-67(58)103/h8-10,13-14,16-17,19-20,31,35-37,40,43-50,57-58,72,85-86H,6-7,11-12,15,18,21-30,32-34,69-70H2,1-5H3,(H2,71,87)(H,73,96)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,102)(H,79,103)(H,80,97)(H,81,99)(H,82,98)(H,83,100)(H,84,101)(H,91,92)(H,93,94)
InChIKey	FTXBOLNDVPQAFJ-UHFFFAOYSA-N

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Bu-2841-10 (CHEBI:212131) 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)-33-[[3-hydroxy-2-[(3-hydroxy-8-methyldecanoyl)amino]propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-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
78444286	ChemSpider