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CHEBI:182563 - [(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

ChEBI IDCHEBI:182563
ChEBI Name[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H41NO16
Net Charge0
Average Mass719.693
Monoisotopic Mass719.24253
SMILES[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1O)[C@@]2(C)O
InChIInChI=1S/C34H41NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21+,24-,25+,26-,27+,28-,31-,32-,33+,34-/m0/s1
InChIKeyKJMIDUOUTLARSE-RQZCZNQQSA-N
ChEBI Ontology
Outgoing Relation(s)
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate (CHEBI:182563) is a citraconoyl group (CHEBI:23315)
IUPAC Name 
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-19,21,24-triacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
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