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CHEBI:222070 - 23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester

ChEBI IDCHEBI:222070
ChEBI Name23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H105N3O15
Net Charge0
Average Mass1108.506
Monoisotopic Mass1107.75457
SMILESCC1=CC=CC(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)C(C)=CC=CC(C)[C@H]([C@@H](C)CCCC=CCCCN=C(N)N)OC1=O)C[C@@H](O)[C@@H]2O
InChIInChI=1S/C60H105N3O15/c1-37(2)20-15-16-26-55(72)76-47-31-45(64)30-46(65)32-50(67)38(3)22-18-24-42(7)56(41(6)21-14-12-10-11-13-17-29-63-59(61)62)77-58(74)43(8)25-19-23-39(4)51(68)35-52(69)44(9)49(66)28-27-40(5)54(71)36-60(75)57(73)53(70)34-48(33-47)78-60/h10-11,18-19,22-25,37,39-42,44-54,56-57,64-71,73,75H,12-17,20-21,26-36H2,1-9H3,(H4,61,62,63)/t39?,40-,41-,42?,44?,45+,46+,47-,48-,49?,50-,51?,52?,53+,54-,56-,57-,60+/m0/s1
InChIKeyBVUYNCNBQQOXHY-KESYRCDISA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies 211726 (ncbitaxon:686293) - PubMed (23481678)
ChEBI Ontology
Outgoing Relation(s)
23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester (CHEBI:222070) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-15-[(2S)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate