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CHEBI:67474 - 3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

ChEBI IDCHEBI:67474
ChEBI Name3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
Stars
ASCII Name3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
DefinitionA triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum.
Last Modified2 March 2015
DownloadsMolfile
FormulaC32H52O5
Net Charge0
Average Mass516.763
Monoisotopic Mass516.38147
SMILES[H][C@@]1(C(=C)C)CC=C(C)[C@]([H])(CC[C@H]2C(=C)CC[C@@]([H])(C(C)(C)O)[C@]2(C)CCC(=O)OCC)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C32H52O5/c1-10-37-29(35)18-20-32(9)26(23(5)12-16-27(32)30(6,7)36)15-14-25-22(4)11-13-24(21(2)3)31(25,8)19-17-28(33)34/h11,24-27,36H,2,5,10,12-20H2,1,3-4,6-9H3,(H,33,34)/t24-,25-,26-,27-,31-,32+/m0/s1
InChIKeyJYNTZOBOTQIVKY-GIRUYCOHSA-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:
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)
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (CHEBI:67474) has role antibacterial agent (CHEBI:33282)
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (CHEBI:67474) has role plant metabolite (CHEBI:76924)
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (CHEBI:67474) is a ethyl ester (CHEBI:23990)
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (CHEBI:67474) is a hydroxy monocarboxylic acid (CHEBI:35868)
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid (CHEBI:67474) is a triterpenoid (CHEBI:36615)
IUPAC Name 
3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
Citations