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CHEBI:181631 - 4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

ChEBI IDCHEBI:181631
ChEBI Name4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H30O9
Net Charge0
Average Mass402.440
Monoisotopic Mass402.18898
SMILESCC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11?,13-,14-,15+,16-,17-,18?,19?/m1/s1
InChIKeyDXIYOCNHJLPWQM-JXPYDTCBSA-N
ChEBI Ontology
Outgoing Relation(s)
4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (CHEBI:181631) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
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