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CHEBI:225805 - Rufomycin NBZ4

ChEBI IDCHEBI:225805
ChEBI NameRufomycin NBZ4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N8O8
Net Charge0
Average Mass967.266
Monoisotopic Mass966.59426
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)cc3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
InChIInChI=1S/C54H78N8O8/c1-14-16-20-40-47(64)59-43(30-37-31-62(54(10,11)15-2)44-21-18-17-19-39(37)44)53(70)61(13)46(28-34(7)8)51(68)58-42(29-36-22-24-38(63)25-23-36)48(65)55-35(9)52(69)60(12)45(27-33(5)6)50(67)57-41(26-32(3)4)49(66)56-40/h14-19,21-25,31-35,40-43,45-46,63H,2,20,26-30H2,1,3-13H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,64)/b16-14+/t35-,40-,41-,42-,43-,45-,46-/m0/s1
InChIKeyTXCVCQMUCABDIS-HSNUYATMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (32031795)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Rufomycin NBZ4 (CHEBI:225805) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-[(E)-but-2-enyl]-6-[(4-hydroxyphenyl)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
77001834ChemSpider