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CHEBI:226127 - Isoirumamycin

ChEBI IDCHEBI:226127
ChEBI NameIsoirumamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H65NO12
Net Charge0
Average Mass763.966
Monoisotopic Mass763.45068
SMILESCCC(=O)[C@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@@H](O)[C@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)/C=C/[C@@H]1C
InChIInChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)34(45)27(7)37-23(3)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-22(2)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,23,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,22-13+/t23-,25+,26+,27-,28+,29+,30+,33-,34+,35+,36+,37-,38-,40-,41+/m0/s1
InChIKeyVRZYTWVYQGTDGR-GARKSMCDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/j.tetlet.2019.04.051)
ChEBI Ontology
Outgoing Relation(s)
Isoirumamycin (CHEBI:226127) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6S,7E,9R,13E,15R)-1-hydroxy-5-[(2S,3R,4R,6R)-3-hydroxy-4-methyl-6-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]heptan-2-yl]-6,14,16-trimethyl-3-oxo-4,19-dioxabicyclo[13.3.1]nonadeca-7,13,16-trien-9-yl]oxy]-2-methyloxan-4-yl] carbamate