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

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ChEBI 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
ChEBI ID CHEBI:182894
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H38O11
Net Charge 0
Average Mass 502.557
Monoisotopic Mass 502.24141
InChI InChI=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
InChIKey IDPRQTHSAHGSDW-BTOUMFIXSA-N
SMILES O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC(\C=C\C2C(CC(=O)C=C2C)(C)C)C)CO)[C@@H]3OC[C@@](O)([C@H]3O)CO
ChEBI Ontology
Outgoing 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 Xref Database
29814417 ChemSpider
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