CB-182333 (CHEBI:216707)

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CHEBI:216707 - CB-182333

ChEBI ID	CHEBI:216707
ChEBI Name	CB-182333
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](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(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/C72H109N17O26/c1-8-35(3)18-12-10-11-13-22-50(91)79-45(28-39-32-76-41-20-15-14-19-40(39)41)67(109)82-44(24-26-54(96)97)66(108)88-59(60(102)61(75)103)70(112)87-58-38(6)115-72(114)57(36(4)9-2)86-65(107)43(23-25-53(94)95)83-68(110)46(29-49(74)90)80-51(92)33-77-63(105)47(30-55(98)99)85-64(106)42(21-16-17-27-73)81-69(111)48(31-56(100)101)84-62(104)37(5)78-52(93)34-89(7)71(58)113/h14-15,19-20,32,35-38,42-48,57-60,76,102H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,103)(H,77,105)(H,78,93)(H,79,91)(H,80,92)(H,81,111)(H,82,109)(H,83,110)(H,84,104)(H,85,106)(H,86,107)(H,87,112)(H,88,108)(H,94,95)(H,96,97)(H,98,99)(H,100,101)/t35?,36?,37-,38+,42+,43?,44+,45-,46+,47-,48-,57-,58-,59-,60?/m0/s1
InChIKey	BBLKNYOAWQBWSP-QFDKOERDSA-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-182333 (CHEBI:216707) 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)-15,21-bis(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)-15,21-bis(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
78445460	ChemSpider