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CHEBI:67473 - lamesticumin A

Default Structure
ChEBI IDCHEBI:67473
ChEBI Namelamesticumin A
Stars
DefinitionA triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum.
Last Modified30 March 2015
DownloadsMolfile
FormulaC31H50O5
Net Charge0
Average Mass502.736
Monoisotopic Mass502.36582
SMILES[H][C@]1(CC[C@H]2C(C)=CC[C@@]([H])(C(=C)C)[C@]2(C)CCC(=O)O)C(=C)CC[C@@]([H])(C(C)(C)O)[C@]1(C)CCC(=O)OC
InChIInChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1
InChIKeyWWMHSLBXALTJEY-YTASFOGUSA-N
Species of MetaboliteComponentSourceComments
Lansium domesticum (ncbitaxon:201017) twig (BTO:0001411) PubMed (21401117) 95% ethanolic extract of air-dried and powdered twigs
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
ChEBI Ontology
Outgoing Relation(s)
lamesticumin A (CHEBI:67473) has role antibacterial agent (CHEBI:33282)
lamesticumin A (CHEBI:67473) has role metabolite (CHEBI:25212)
lamesticumin A (CHEBI:67473) has role plant metabolite (CHEBI:76924)
lamesticumin A (CHEBI:67473) is a dicarboxylic acid monoester (CHEBI:36244)
lamesticumin A (CHEBI:67473) is a hydroxy monocarboxylic acid (CHEBI:35868)
lamesticumin A (CHEBI:67473) is a methyl ester (CHEBI:25248)
lamesticumin A (CHEBI:67473) is a tertiary alcohol (CHEBI:26878)
lamesticumin A (CHEBI:67473) is a triterpenoid (CHEBI:36615)
IUPAC Name 
rel-3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
Registry NumbersSources
Reaxys:21534282Reaxys
Citations