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CHEBI:225790 - Rufomycin NBZ3

ChEBI IDCHEBI:225790
ChEBI NameRufomycin NBZ3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N9O11
Net Charge0
Average Mass1028.262
Monoisotopic Mass1027.57425
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](C[C@H](C)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/C54H77N9O11/c1-13-15-19-38-47(66)59-41(28-36-29-62(54(9,10)14-2)42-20-17-16-18-37(36)42)53(72)61(12)44(24-32(5)6)50(69)58-40(26-35-21-22-46(65)43(27-35)63(73)74)48(67)55-34(8)52(71)60(11)45(25-33(7)30-64)51(70)57-39(23-31(3)4)49(68)56-38/h13-18,20-22,27,29,31-34,38-41,44-45,64-65H,2,19,23-26,28,30H2,1,3-12H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b15-13+/t33-,34-,38-,39-,40-,41-,44-,45-/m0/s1
InChIKeyUICGAVRXXGVGKH-ZAQFJHMCSA-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 NBZ3 (CHEBI:225790) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-[(E)-but-2-enyl]-21-[(2S)-3-hydroxy-2-methylpropyl]-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