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CHEBI:169405 - [(16R)-5,11-dihydroxy-8,8,10,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-7-yl]oxidanesulfonic acid

ChEBI IDCHEBI:169405
ChEBI Name[(16R)-5,11-dihydroxy-8,8,10,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-7-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40N2O8S2
Net Charge0
Average Mass584.757
Monoisotopic Mass584.22261
SMILESC=C1CCC[C@@]2(C)OC2CC(/C(C)=C/c2csc(C)n2)NC(=O)CC(OS(=O)(=O)O)C(C)(C)C(=O)C(C)C1O
InChIInChI=1S/C27H40N2O8S2/c1-15-9-8-10-27(7)22(36-27)12-20(16(2)11-19-14-38-18(4)28-19)29-23(30)13-21(37-39(33,34)35)26(5,6)25(32)17(3)24(15)31/h11,14,17,20-22,24,31H,1,8-10,12-13H2,2-7H3,(H,29,30)(H,33,34,35)/b16-11+/t17?,20?,21?,22?,24?,27-/m1/s1
InChIKeyFMUOPOVFHMCAGS-OTVCOKIASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
[(16R)-5,11-dihydroxy-8,8,10,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-7-yl]oxidanesulfonic acid (CHEBI:169405) is a thiazoles (CHEBI:48901)
IUPAC Name 
[(16R)-11-hydroxy-8,8,10,16-tetramethyl-12-methylidene-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-7-yl] hydrogen sulate