CB-182325 (CHEBI:204245)

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CHEBI:204245 - CB-182325

ChEBI ID	CHEBI:204245
ChEBI Name	CB-182325
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C73H111N17O26
Net Charge	0
Average Mass	1642.784
Monoisotopic Mass	1641.78862
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(CCC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)O[C@@H]1C
InChI	InChI=1S/C73H111N17O26/c1-9-36(3)19-13-11-12-14-23-52(93)80-46(29-40-33-77-42-21-16-15-20-41(40)42)66(106)83-44(24-26-55(96)97)63(103)86-48(31-51(76)92)69(109)88-59-39(6)116-73(114)58(37(4)10-2)87-65(105)45(25-27-56(98)99)84-67(107)47(30-50(75)91)81-53(94)34-78-70(110)60(61(115-8)72(112)113)89-64(104)43(22-17-18-28-74)82-68(108)49(32-57(100)101)85-62(102)38(5)79-54(95)35-90(7)71(59)111/h15-16,20-21,33,36-39,43-49,58-61,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,108)(H,83,106)(H,84,107)(H,85,102)(H,86,103)(H,87,105)(H,88,109)(H,89,104)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36?,37?,38-,39+,43+,44+,45?,46-,47+,48-,49-,58-,59-,60-,61?/m0/s1
InChIKey	PFLYCUBALPVHCB-DLJGJBCDSA-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-182325 (CHEBI:204245) 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-6-(2-carboxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-(2-carboxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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
78445405	ChemSpider