CB-181222 (CHEBI:212340)

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CHEBI:212340 - CB-181222

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ChEBI ID	CHEBI:212340
ChEBI Name	CB-181222
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C73H110N16O26
Net Charge	0
Average Mass	1627.769
Monoisotopic Mass	1626.77772
SMILES	CCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)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](CC(=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/C73H110N16O26/c1-9-36(3)19-13-11-12-14-23-52(91)79-46(28-41-33-76-43-21-16-15-20-42(41)43)67(108)82-45(24-25-55(94)95)66(107)85-50(32-59(102)103)70(111)88-62-40(7)115-73(114)61(37(4)10-2)87-71(112)60(38(5)27-56(96)97)86-69(110)47(29-51(75)90)80-53(92)34-77-64(105)48(30-57(98)99)84-65(106)44(22-17-18-26-74)81-68(109)49(31-58(100)101)83-63(104)39(6)78-54(93)35-89(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,76H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,90)(H,77,105)(H,78,93)(H,79,91)(H,80,92)(H,81,109)(H,82,108)(H,83,104)(H,84,106)(H,85,107)(H,86,110)(H,87,112)(H,88,111)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t36?,37?,38?,39-,40+,44+,45+,46-,47+,48-,49-,50-,60?,61-,62-/m0/s1
InChIKey	XMGYBHKJCHPHHZ-AUINUNASSA-N

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

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	CB-181222 (CHEBI:212340) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4R)-5-[[(2S)-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(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]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78445454	ChemSpider