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CHEBI:169207 - [(16S)-5,7-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid

ChEBI IDCHEBI:169207
ChEBI Name[(16S)-5,7-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42N2O9S2
Net Charge0
Average Mass602.772
Monoisotopic Mass602.23317
SMILESC/C(=C\c1csc(C)n1)C1CC2O[C@]2(CO)CCCC(C)C(OS(=O)(=O)O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
InChIInChI=1S/C27H42N2O9S2/c1-15-8-7-9-27(14-30)22(37-27)11-20(16(2)10-19-13-39-18(4)28-19)29-23(32)12-21(31)26(5,6)25(33)17(3)24(15)38-40(34,35)36/h10,13,15,17,20-22,24,30-31H,7-9,11-12,14H2,1-6H3,(H,29,32)(H,34,35,36)/b16-10+/t15?,17?,20?,21?,22?,24?,27-/m0/s1
InChIKeyDQVKEVWJFPWPJI-IFZOTTCCSA-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)
[(16S)-5,7-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-oxo-17-oxa-4-azabicyclo[14.1.0]heptadec-4-en-11-yl]oxidanesulfonic acid (CHEBI:169207) is a thiazoles (CHEBI:48901)
IUPAC Name 
[(16S)-7-hydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-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