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CHEBI:226377 - Ilamycin I

ChEBI IDCHEBI:226377
ChEBI NameIlamycin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N9O12
Net Charge0
Average Mass1044.261
Monoisotopic Mass1043.56917
SMILESC=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@H](CC=CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(CO)CO)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/C54H77N9O12/c1-12-14-18-38-47(67)59-41(27-36-28-62(54(8,9)13-2)42-19-16-15-17-37(36)42)53(73)61(11)44(23-32(5)6)50(70)58-40(24-34-20-21-46(66)43(25-34)63(74)75)48(68)55-33(7)52(72)60(10)45(26-35(29-64)30-65)51(71)57-39(22-31(3)4)49(69)56-38/h12-17,19-21,25,28,31-33,35,38-41,44-45,64-66H,2,18,22-24,26-27,29-30H2,1,3-11H3,(H,55,68)(H,56,69)(H,57,71)(H,58,70)(H,59,67)/t33-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKeyVUCWYSSAWBIAQA-UIYITKBESA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32324401)
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 I (CHEBI:226377) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-but-2-enyl-21-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-12-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone