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CHEBI:181637 - [(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate

ChEBI IDCHEBI:181637
ChEBI Name[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC35H44O13
Net Charge0
Average Mass672.724
Monoisotopic Mass672.27819
SMILES[H][C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]1(O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@](OC(C)=O)(C[C@@]3([H])C(=O)C(C)(C)C[C@]13[H])[C@@H]2OC(=O)CO
InChIInChI=1S/C35H44O13/c1-17-13-34(43)25(26(17)47-29(42)21-11-9-8-10-12-21)28(46-24(40)16-36)35(48-20(4)39)14-22-23(15-32(5,6)27(22)41)33(7,30(34)44-18(2)37)31(35)45-19(3)38/h8-12,17,22-23,25-26,28,30-31,36,43H,13-16H2,1-7H3/t17-,22+,23-,25+,26-,28+,30+,31+,33+,34+,35+/m0/s1
InChIKeyXIZUZZXWYLTRAC-BSCNZNARSA-N
ChEBI Ontology
Outgoing Relation(s)
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate (CHEBI:181637) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-triacetyloxy-7-hydroxy-2-(2-hydroxyacetyl)oxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate