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CHEBI:219334 - Antibiotic NeoC-1027 chromophore I

ChEBI IDCHEBI:219334
ChEBI NameAntibiotic NeoC-1027 chromophore I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H46ClN3O13
Net Charge0
Average Mass848.302
Monoisotopic Mass847.27192
SMILESCOc1cc2c(c(C(=O)OC3COC(=O)CC(N)c4cc(O)c(c(Cl)c4)OC4c5ccc3cc5C3=CC=CC34O[C@@H]3OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]3O)c1)NC(=O)C(C)O2
InChIInChI=1S/C43H46ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,19,28,31,34-35,37-38,41,48,50-51H,17-18,45H2,1-6H3,(H,46,52)/t19?,28?,31?,34-,35+,37-,38?,41-,43?/m0/s1
InChIKeyYXTUNLGGWZOWLU-WDLYIYFNSA-N
Species of MetaboliteComponentSourceComments
Streptomyces globisporus C-1027 (ncbitaxon:1172567) - PubMed (10395278)
ChEBI Ontology
Outgoing Relation(s)
Antibiotic NeoC-1027 chromophore I (CHEBI:219334) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
[19-amino-22-chloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-14-yl] 7-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
Manual XrefsDatabases
8435461ChemSpider