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CHEBI:210020 - Neocopiamycin B

ChEBI IDCHEBI:210020
ChEBI NameNeocopiamycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H95N3O16
Net Charge0
Average Mass1042.359
Monoisotopic Mass1041.67123
SMILESCN=C(N)NCCC/C=C/CCCC(C)CC(C)C1OC(=O)/C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)CCC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C\C1C)CC(O)C2O
InChIInChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)/b10-9+,20-17-,21-18-
InChIKeyDJTUBZQCOXOGEQ-NJEQGCGJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces hygroscopicus (ncbitaxon:1912) - PubMed (10348054)
ChEBI Ontology
Outgoing Relation(s)
Neocopiamycin B (CHEBI:210020) is a macrolide (CHEBI:25106)
IUPAC Name 
3-[[(10Z,16Z)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
Manual XrefsDatabases
78444392ChemSpider