CB-182390 (CHEBI:205664)

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CHEBI:205664 - CB-182390

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ChEBI ID	CHEBI:205664
ChEBI Name	CB-182390
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C73H111N17O25
Net Charge	0
Average Mass	1626.785
Monoisotopic Mass	1625.79370
SMILES	CCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)NC(C(C)CC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)O[C@@H]1C
InChI	InChI=1S/C73H111N17O25/c1-9-36(3)19-13-11-12-14-23-53(93)80-46(28-41-33-77-43-21-16-15-20-42(41)43)67(108)83-45(24-25-56(96)97)66(107)85-48(30-52(76)92)70(111)89-62-40(7)115-73(114)61(37(4)10-2)88-71(112)60(38(5)27-57(98)99)87-69(110)47(29-51(75)91)81-54(94)34-78-64(105)49(31-58(100)101)86-65(106)44(22-17-18-26-74)82-68(109)50(32-59(102)103)84-63(104)39(6)79-55(95)35-90(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,105)(H,79,95)(H,80,93)(H,81,94)(H,82,109)(H,83,108)(H,84,104)(H,85,107)(H,86,106)(H,87,110)(H,88,112)(H,89,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t36?,37?,38?,39-,40+,44+,45+,46-,47+,48-,49-,50-,60?,61-,62-/m0/s1
InChIKey	ZOVQEJYKGXDSGO-AUINUNASSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces fradiae (ncbitaxon:1906)	-	PubMed (21102596)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	CB-182390 (CHEBI:205664) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4R)-5-[[(2S)-4-amino-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78445425	ChemSpider