EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:182894 - 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

ChEBI IDCHEBI:182894
ChEBI Name4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O11
Net Charge0
Average Mass502.557
Monoisotopic Mass502.24141
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C24H38O11/c1-12-7-14(27)8-23(3,4)15(12)6-5-13(2)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-7,13,15-22,25-26,28-31H,8-11H2,1-4H3/b6-5+/t13?,15?,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1
InChIKeyIDPRQTHSAHGSDW-BTOUMFIXSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one (CHEBI:182894) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
29814417ChemSpider