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CHEBI:211823 - Ilamycin B1

ChEBI IDCHEBI:211823
ChEBI NameIlamycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N9O10
Net Charge0
Average Mass1012.263
Monoisotopic Mass1011.57934
SMILESC=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIInChI=1S/C54H77N9O10/c1-14-16-20-38-47(65)59-41(29-36-30-62(54(10,11)15-2)42-21-18-17-19-37(36)42)53(71)61(13)45(26-33(7)8)51(69)58-40(27-35-22-23-46(64)43(28-35)63(72)73)48(66)55-34(9)52(70)60(12)44(25-32(5)6)50(68)57-39(24-31(3)4)49(67)56-38/h14-19,21-23,28,30-34,38-41,44-45,64H,2,20,24-27,29H2,1,3-13H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b16-14+/t34-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKeyHCKHGXRBMDZKJV-PHEUGNLPSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (11946017)
ChEBI Ontology
Outgoing Relation(s)
Ilamycin B1 (CHEBI:211823) is a azamacrocycle (CHEBI:52898)
Ilamycin B1 (CHEBI:211823) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-[(E)-but-2-enyl]-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-12-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-9,18,21-tris(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Manual XrefsDatabases
71048851ChemSpider