EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212314 - Ilaymycin D

ChEBI IDCHEBI:212314
ChEBI NameIlaymycin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H75N9O13
Net Charge0
Average Mass1058.244
Monoisotopic Mass1057.54843
SMILESC/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIInChI=1S/C54H75N9O13/c1-12-13-17-36-46(65)59-39(26-34-27-62(54(8,9)45-28-76-45)40-18-15-14-16-35(34)40)52(71)61(11)42(22-30(4)5)49(68)58-38(24-33-19-20-44(64)41(25-33)63(74)75)47(66)55-32(7)51(70)60(10)43(23-31(6)53(72)73)50(69)57-37(21-29(2)3)48(67)56-36/h12-16,18-20,25,27,29-32,36-39,42-43,45,64H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,67)(H,57,69)(H,58,68)(H,59,65)(H,72,73)/b13-12+/t31-,32-,36-,37-,38-,39-,42-,43-,45+/m0/s1
InChIKeyATADAJRYJMFXQQ-DPVRQOETSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1038/s41467-017-00419-5)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ilaymycin D (CHEBI:212314) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(E)-but-2-enyl]-17-[(4-hydroxy-3-nitrophenyl)methyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-11-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]-2-methylpropanoic acid
Manual XrefsDatabases
71048855ChemSpider