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CHEBI:168441 - [(16R)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid

ChEBI IDCHEBI:168441
ChEBI Name[(16R)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40N2O8S2
Net Charge0
Average Mass584.757
Monoisotopic Mass584.22261
SMILESC=C1C(=O)C(C)(C)C(O)CC(=O)NC(/C(C)=C/c2csc(C)n2)CC2O[C@]2(C)CCCC(C)C1OS(=O)(=O)O
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(31)13-21(30)26(5,6)25(32)17(3)24(15)37-39(33,34)35/h11,14-15,20-22,24,30H,3,8-10,12-13H2,1-2,4-7H3,(H,29,31)(H,33,34,35)/b16-11+/t15?,20?,21?,22?,24?,27-/m1/s1
InChIKeyQCTAPOXVEUPXLY-VENXVZLNSA-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)-5,7-dihydroxy-8,8,12,16-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-methylidene-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid (CHEBI:168441) is a thiazoles (CHEBI:48901)
IUPAC Name 
[(16R)-7-hydroxy-8,8,12,16-tetramethyl-10-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-11-yl] hydrogen sulate