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CHEBI:212296 - Ilamycin B2

ChEBI IDCHEBI:212296
ChEBI NameIlamycin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N9O11
Net Charge0
Average Mass1028.262
Monoisotopic Mass1027.57425
SMILESC/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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/C54H77N9O11/c1-13-14-18-37-47(65)59-40(27-35-28-62(54(9,10)46-29-74-46)41-19-16-15-17-36(35)41)53(71)61(12)44(24-32(6)7)51(69)58-39(25-34-20-21-45(64)42(26-34)63(72)73)48(66)55-33(8)52(70)60(11)43(23-31(4)5)50(68)57-38(22-30(2)3)49(67)56-37/h13-17,19-21,26,28,30-33,37-40,43-44,46,64H,18,22-25,27,29H2,1-12H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b14-13+/t33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
InChIKeyMITIRDUVDFDKHI-CFTAYRILSA-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)
Ilamycin B2 (CHEBI:212296) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-[(E)-but-2-enyl]-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-9,18,21-tris(2-methylpropyl)-12-[[1-[2-[(2S)-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Manual XrefsDatabases
71048852ChemSpider