N,N'-((1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(isopropylthio)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl)bis(3-hydroxyquinoline-2-carboxamide) (CHEBI:207747)

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CHEBI:207747 - N,N'-((1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(isopropylthio)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl)bis(3-hydroxyquinoline-2-carboxamide)

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ChEBI ID	CHEBI:207747
ChEBI Name	N,N'-((1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(isopropylthio)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl)bis(3-hydroxyquinoline-2-carboxamide)
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C55H66N10O14S2
Net Charge	0
Average Mass	1155.323
Monoisotopic Mass	1154.42014
SMILES	CC(C)S[C@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)N[C@@H](C)C(=O)N2C
InChI	InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,35+,36+,37-,42+,51+,54-,55-/m0/s1
InChIKey	HDMUZLQWDPUHND-BUEVIDIWSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (2925512)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	N,N'-((1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(isopropylthio)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl)bis(3-hydroxyquinoline-2-carboxamide) (CHEBI:207747) is a cyclodepsipeptide (CHEBI:35213)

Manual Xrefs	Databases
78437897	ChemSpider