CB-182363 (CHEBI:225061)

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CHEBI:225061 - CB-182363

ChEBI ID	CHEBI:225061
ChEBI Name	CB-182363
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C74H113N17O26
Net Charge	0
Average Mass	1656.811
Monoisotopic Mass	1655.80427
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](C(OC)C(=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/C74H113N17O26/c1-10-36(3)20-14-12-13-15-24-52(94)81-46(29-41-33-78-43-22-17-16-21-42(41)43)66(106)84-45(25-26-55(97)98)64(104)86-48(31-51(77)93)69(109)89-60-40(7)117-74(115)59(37(4)11-2)88-71(111)58(38(5)28-56(99)100)87-68(108)47(30-50(76)92)82-53(95)34-79-70(110)61(62(116-9)73(113)114)90-65(105)44(23-18-19-27-75)83-67(107)49(32-57(101)102)85-63(103)39(6)80-54(96)35-91(8)72(60)112/h16-17,21-22,33,36-40,44-49,58-62,78H,10-15,18-20,23-32,34-35,75H2,1-9H3,(H2,76,92)(H2,77,93)(H,79,110)(H,80,96)(H,81,94)(H,82,95)(H,83,107)(H,84,106)(H,85,103)(H,86,104)(H,87,108)(H,88,111)(H,89,109)(H,90,105)(H,97,98)(H,99,100)(H,101,102)(H,113,114)/t36?,37?,38?,39-,40+,44+,45+,46-,47+,48-,49-,58?,59-,60-,61-,62?/m0/s1
InChIKey	JGYJZDLLRNTHMO-RCSGEYOBSA-N

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

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	CB-182363 (CHEBI:225061) 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-[carboxy(methoxy)methyl]-21-(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

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-[carboxy(methoxy)methyl]-21-(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
78445423	ChemSpider