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CHEBI:218066 - Croibetaamide

ChEBI IDCHEBI:218066
ChEBI NameCroibetaamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H94N12O11
Net Charge0
Average Mass1255.573
Monoisotopic Mass1254.71650
SMILESC=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)C(C)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC2=O)c2ccccc21
InChIInChI=1S/C68H94N12O11/c1-10-68(8,9)80-39-45(46-23-14-15-24-51(46)80)38-48-59(83)71-47(35-40(2)3)58(82)73-50(37-44-21-12-11-13-22-44)65(89)79-34-20-29-56(79)67(91)77-32-18-27-54(77)62(86)74-49(36-41(4)5)64(88)75-30-16-25-52(75)60(84)69-42(6)57(81)70-43(7)63(87)78-33-19-28-55(78)66(90)76-31-17-26-53(76)61(85)72-48/h10-15,21-24,39-43,47-50,52-56H,1,16-20,25-38H2,2-9H3,(H,69,84)(H,70,81)(H,71,83)(H,72,85)(H,73,82)(H,74,86)/t42-,43?,47-,48-,49-,50-,52-,53-,54-,55-,56-/m0/s1
InChIKeyLUYWEMJRKVGFQI-AAEPAESSSA-N
Species of MetaboliteComponentSourceComments
Symploca (ncbitaxon:105591) - DOI (10.1016/j.tetlet.2018.09.016)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Croibetaamide (CHEBI:218066) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,7S,10S,16S,19S,28S,34S,37S,40S,43S)-43-benzyl-19,22-dimethyl-37-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-10,40-bis(2-methylpropyl)-3,9,12,18,21,24,30,36,39,42,45-undecazahexacyclo[43.3.0.03,7.012,16.024,28.030,34]octatetracontane-2,8,11,17,20,23,29,35,38,41,44-undecone
Manual XrefsDatabases
78439424ChemSpider