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

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ChEBI 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
ChEBI ID CHEBI:181631
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H30O9
Net Charge 0
Average Mass 402.440
Monoisotopic Mass 402.18898
InChI InChI=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
InChIKey DXIYOCNHJLPWQM-JXPYDTCBSA-N
SMILES OC1(C(CC(=O)C=C1C)(CO)C)/C=C/C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
22914022 ChemSpider
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