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CHEBI:214968 - 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester

ChEBI IDCHEBI:214968
ChEBI Name23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H109N3O15
Net Charge0
Average Mass1136.560
Monoisotopic Mass1135.78587
SMILESCN=C(NC)NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)C(C)=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=CC1C)C[C@@H](O)[C@@H]2O
InChIInChI=1S/C62H109N3O15/c1-39(2)22-17-18-28-57(74)78-49-33-47(66)32-48(67)34-52(69)40(3)24-20-26-44(7)58(43(6)23-16-14-12-13-15-19-31-65-61(63-10)64-11)79-60(76)45(8)27-21-25-41(4)53(70)37-54(71)46(9)51(68)30-29-42(5)56(73)38-62(77)59(75)55(72)36-50(35-49)80-62/h12-13,20-21,24-27,39,41-44,46-56,58-59,66-73,75,77H,14-19,22-23,28-38H2,1-11H3,(H2,63,64,65)/t41?,42-,43-,44?,46?,47+,48+,49-,50-,51?,52-,53?,54?,55+,56-,58-,59-,62+/m0/s1
InChIKeyBRLHILFTNILTRK-LWQQSTPOSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies 211726 (ncbitaxon:686293) - PubMed (23481678)
ChEBI Ontology
Outgoing Relation(s)
23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester (CHEBI:214968) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-15-[(2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]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