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CHEBI:205417 - 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester

ChEBI IDCHEBI:205417
ChEBI Name23-(9-methyl)decanoic acid demalonylazalomycin F4a ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H113N3O15
Net Charge0
Average Mass1164.614
Monoisotopic Mass1163.81717
SMILESCN=C(N)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)CCCCCCCC(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/C64H113N3O15/c1-41(2)24-18-14-13-16-20-30-59(76)80-51-35-49(68)34-50(69)36-54(71)42(3)26-22-28-46(7)60(45(6)25-19-15-11-12-17-21-33-67-63(65)66-10)81-62(78)47(8)29-23-27-43(4)55(72)39-56(73)48(9)53(70)32-31-44(5)58(75)40-64(79)61(77)57(74)38-52(37-51)82-64/h11-12,22-23,26-29,41,43-46,48-58,60-61,68-75,77,79H,13-21,24-25,30-40H2,1-10H3,(H3,65,66,67)/t43?,44-,45-,46?,48?,49+,50+,51-,52-,53?,54-,55?,56?,57+,58-,60-,61-,64+/m0/s1
InChIKeyHLOXOVNVRWJMFB-USLLODBXSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies 211726 (ncbitaxon:686293) - PubMed (23481678)
ChEBI Ontology
Outgoing Relation(s)
23-(9-methyl)decanoic acid demalonylazalomycin F4a ester (CHEBI:205417) is a macrolide (CHEBI:25106)
IUPAC Name 
[(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(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] 9-methyldecanoate