CB-182350 (CHEBI:204062)

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CHEBI:204062 - CB-182350

ChEBI ID	CHEBI:204062
ChEBI Name	CB-182350
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C72H109N17O27
Net Charge	0
Average Mass	1644.756
Monoisotopic Mass	1643.76788
SMILES	CCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](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(O)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)C(O)C(N)=O
InChI	InChI=1S/C72H109N17O27/c1-8-34(3)18-12-10-11-13-22-48(91)79-44(28-38-31-76-40-20-15-14-19-39(38)40)65(107)82-43(24-26-52(96)97)64(106)87-56(58(100)60(75)102)69(111)86-55-37(6)116-72(115)54(35(4)9-2)85-63(105)42(23-25-51(94)95)83-66(108)45(29-47(74)90)80-49(92)32-77-68(110)57(59(101)71(113)114)88-62(104)41(21-16-17-27-73)81-67(109)46(30-53(98)99)84-61(103)36(5)78-50(93)33-89(7)70(55)112/h14-15,19-20,31,34-37,41-46,54-59,76,100-101H,8-13,16-18,21-30,32-33,73H2,1-7H3,(H2,74,90)(H2,75,102)(H,77,110)(H,78,93)(H,79,91)(H,80,92)(H,81,109)(H,82,107)(H,83,108)(H,84,103)(H,85,105)(H,86,111)(H,87,106)(H,88,104)(H,94,95)(H,96,97)(H,98,99)(H,113,114)/t34?,35?,36-,37+,41+,42?,43+,44-,45+,46-,54-,55-,56-,57-,58?,59?/m0/s1
InChIKey	SMRPHNHMRZNNET-WKZBHRJLSA-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-182350 (CHEBI:204062) 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(hydroxy)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]-3-hydroxy-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(hydroxy)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]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78445403	ChemSpider