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CHEBI:224405 - 2-demethylazalomycin F4a

ChEBI IDCHEBI:224405
ChEBI Name2-demethylazalomycin F4a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H93N3O17
Net Charge0
Average Mass1068.353
Monoisotopic Mass1067.65050
SMILESCN=C(N)NCCC/C=C/CCC[C@H](C)[C@H]1OC(=O)/C=C\C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\C=C/[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C55H93N3O17/c1-33-17-13-14-21-50(69)74-52(36(4)18-12-10-8-9-11-15-24-58-54(56)57-7)37(5)20-16-19-34(2)44(62)27-40(60)25-39(59)26-41(73-51(70)31-49(67)68)28-42-29-47(65)53(71)55(72,75-42)32-48(66)35(3)22-23-43(61)38(6)46(64)30-45(33)63/h8-9,13-14,16-17,19-21,33,35-48,52-53,59-66,71-72H,10-12,15,18,22-32H2,1-7H3,(H,67,68)(H3,56,57,58)/b9-8+,17-13-,20-16-,21-14-,34-19-/t33-,35+,36+,37+,38+,39+,40-,41+,42-,43-,44+,45-,46+,47+,48-,52-,53-,55-/m1/s1
InChIKeyAQRJZDXKNNHWLN-SOOOEXMPSA-N
ChEBI Ontology
Outgoing Relation(s)
2-demethylazalomycin F4a (CHEBI:224405) is a macrolide (CHEBI:25106)
IUPAC Name 
3-[[(1S,3S,5S,7R,9S,10E,12E,14S,15R,18Z,20E,22R,23R,25S,26S,27R,30S,31R,33R,34R,35S)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
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