CHEBI:222847 - Neocopiamycin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Neocopiamycin A
ChEBI ID CHEBI:222847
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H93N3O17
Net Charge 0
Average Mass 1044.331
Monoisotopic Mass 1043.65050
InChI InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17?
InChIKey GZWCSBWYVZFWGF-QOVCSGHISA-N
SMILES O=C1OC(C(C=CC(O)C(C(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=C1)C)O)O)C)O)C)O)(O)C(O)C(C2)O)C)C)C(CC(CCC/C=C/CCCN=C(N)N)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Neocopiamycin A (CHEBI:222847) is a macrolide (CHEBI:25106)
IUPAC Name
3-[[(10Z)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid