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CHEBI:207862 - Scopafungin

ChEBI IDCHEBI:207862
ChEBI NameScopafungin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H103N3O18
Net Charge0
Average Mass1142.476
Monoisotopic Mass1141.72366
SMILESCC(CCC/C=C/CCCN(C)C(=N)N)CC(C)C1OC(=O)C(C)C(O)/C=C\C(C)C(O)C(C)C(O)C(C)C(O)CCCC(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C\C=C/C1C)CC(O)C2O
InChIInChI=1S/C59H103N3O18/c1-34(19-14-12-10-11-13-17-26-62(9)58(60)61)27-37(4)55-36(3)20-15-16-22-46(65)38(5)49(68)29-43(64)28-44(78-52(72)32-51(70)71)30-45-31-50(69)56(75)59(77,80-45)33-42(63)21-18-23-47(66)39(6)54(74)41(8)53(73)35(2)24-25-48(67)40(7)57(76)79-55/h10-11,15-16,20,22,24-25,34-50,53-56,63-69,73-75,77H,12-14,17-19,21,23,26-33H2,1-9H3,(H3,60,61)(H,70,71)/b11-10+,20-15-,22-16-,25-24-
InChIKeyRSODTZFJSFMTPQ-CZWUYSNMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1021/ja00379a015)
ChEBI Ontology
Outgoing Relation(s)
Scopafungin (CHEBI:207862) is a macrolide (CHEBI:25106)
IUPAC Name 
3-[[(10Z,12Z,20Z)-15-[(E)-12-[carbamimidoyl(methyl)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
Manual XrefsDatabases
52085511ChemSpider