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CHEBI:225810 - Rufomycin NBZ5

ChEBI IDCHEBI:225810
ChEBI NameRufomycin NBZ5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H81N9O13
Net Charge0
Average Mass1088.314
Monoisotopic Mass1087.59538
SMILESC/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C(OC)OC)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/C56H81N9O13/c1-14-15-19-38-48(67)61-41(28-36-29-64(56(8,9)47-30-78-47)42-20-17-16-18-37(36)42)54(73)63(11)44(24-32(4)5)51(70)60-40(26-35-21-22-46(66)43(27-35)65(74)75)49(68)57-34(7)53(72)62(10)45(25-33(6)55(76-12)77-13)52(71)59-39(23-31(2)3)50(69)58-38/h14-18,20-22,27,29,31-34,38-41,44-45,47,55,66H,19,23-26,28,30H2,1-13H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,67)/b15-14+/t33?,34-,38-,39-,40-,41-,44-,45-,47+/m0/s1
InChIKeyOFRKRMVZFULWLO-QKSLJXTKSA-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 NBZ5 (CHEBI:225810) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(3S,6S,9S,12S,15S,18S,21S)-15-[(E)-but-2-enyl]-21-(3,3-dimethoxy-2-methylpropyl)-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-9,18-bis(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