CB-182349 (CHEBI:206922)

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CHEBI:206922 - CB-182349

ChEBI ID	CHEBI:206922
ChEBI Name	CB-182349
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C72H109N17O26
Net Charge	0
Average Mass	1628.757
Monoisotopic Mass	1627.77297
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(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
InChI	InChI=1S/C72H109N17O26/c1-8-35(3)18-12-10-11-13-22-51(92)79-45(28-39-32-76-41-20-15-14-19-40(39)41)65(106)82-43(23-25-54(95)96)62(103)85-47(30-50(75)91)68(109)87-58-38(6)115-72(114)57(36(4)9-2)86-64(105)44(24-26-55(97)98)83-66(107)46(29-49(74)90)80-52(93)33-77-69(110)59(60(101)71(112)113)88-63(104)42(21-16-17-27-73)81-67(108)48(31-56(99)100)84-61(102)37(5)78-53(94)34-89(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,76,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,91)(H,77,110)(H,78,94)(H,79,92)(H,80,93)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,103)(H,86,105)(H,87,109)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35?,36?,37-,38+,42+,43+,44?,45-,46+,47-,48-,57-,58-,59-,60?/m0/s1
InChIKey	YJELKMKOEUUGFH-QDYCVFBNSA-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-182349 (CHEBI:206922) 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]-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]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78445446	ChemSpider