EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:203677 - 23-valine demalonylazalomycin F5a ester

ChEBI IDCHEBI:203677
ChEBI Name23-valine demalonylazalomycin F5a ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H104N4O15
Net Charge0
Average Mass1109.494
Monoisotopic Mass1108.74982
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)C(N)C(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/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)/t37?,38-,39-,40?,42?,43+,44+,45-,46-,47?,48-,49?,50?,51+,52-,53?,54-,55-,59+/m0/s1
InChIKeyPVRLQRUKGWFMCF-PERFGDTNSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies 211726 (ncbitaxon:686293) - PubMed (23481678)
ChEBI Ontology
Outgoing Relation(s)
23-valine demalonylazalomycin F5a ester (CHEBI:203677) 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] 2-amino-3-methylbutanoate