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CHEBI:225795 - Rufomycin NBZ1

ChEBI IDCHEBI:225795
ChEBI NameRufomycin NBZ1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H77N9O12
Net Charge0
Average Mass1044.261
Monoisotopic Mass1043.56917
SMILESC/C=C/C[C@@H]1NC(=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](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/C54H77N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27,30-33,37-40,43-44,46,64-65H,17,21-24,26,28-29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32-,33-,37-,38-,39-,40-,43-,44-,46+/m0/s1
InChIKeyDGKNQNVQRNNGQR-SIXSPEHTSA-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 NBZ1 (CHEBI:225795) 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-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