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CHEBI:2366 - absinthin

ChEBI IDCHEBI:2366
ChEBI Nameabsinthin
Stars
DefinitionA dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe.
Last Modified22 January 2015
DownloadsMolfile
FormulaC30H40O6
Net Charge0
Average Mass496.644
Monoisotopic Mass496.28249
SMILES[H][C@]12OC(=O)[C@@H](C)[C@]1([H])CC[C@](C)(O)[C@]1([H])[C@@H]3C=C(C)[C@]21[C@@]1([H])C(C)=C2[C@@]([H])([C@@]31[H])[C@@](C)(O)CC[C@@]1([H])[C@H](C)C(=O)O[C@]21[H]
InChIInChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
InChIKeyPZHWYURJZAPXAN-ILOFNVQHSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Artemisia absinthium (ncbitaxon:72332) - PubMed (25037681)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
absinthin (CHEBI:2366) has role anti-inflammatory agent (CHEBI:67079)
absinthin (CHEBI:2366) has role plant metabolite (CHEBI:76924)
absinthin (CHEBI:2366) is a organic heteroheptacyclic compound (CHEBI:52157)
absinthin (CHEBI:2366) is a sesquiterpene lactone (CHEBI:37667)
absinthin (CHEBI:2366) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
Synonyms  Source
AbsinthinKEGG COMPOUND
AbsynthinChemIDplus
(+)-absinthinChEBI
Manual XrefsDatabases
C09286KEGG COMPOUND
C00000172KNApSAcK
HMDB0035742HMDB
AbsinthinWikipedia
SE530687Patent
CN101658656Patent
Registry NumbersSources
Reaxys:4730201Reaxys
CAS:1362-42-1KEGG COMPOUND
CAS:1362-42-1ChemIDplus
Citations