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CHEBI:69872 - ajugacumbin A chlorohydrin

ChEBI IDCHEBI:69872
ChEBI Nameajugacumbin A chlorohydrin
Stars
DefinitionA diterpene lactone isolated from the whole plants of Ajuga ciliata.
Last Modified12 March 2015
DownloadsMolfile
FormulaC27H39ClO7
Net Charge0
Average Mass511.055
Monoisotopic Mass510.23843
SMILES[H][C@]12CCC[C@](O)(CCl)[C@]1(COC(=O)/C(C)=C/C)[C@@H](OC(C)=O)C[C@@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIInChI=1S/C27H39ClO7/c1-6-17(2)24(31)34-16-27-21(8-7-10-26(27,32)15-28)25(5,11-9-20-13-23(30)33-14-20)18(3)12-22(27)35-19(4)29/h6,13,18,21-22,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
InChIKeyPUHCBNQOZVVESC-PIJHPVSDSA-N
Species of MetaboliteComponentSourceComments
Ajuga ciliata (ncbitaxon:199542) whole plant (BTO:0001461) PubMed (21682262) Methanol extract of air-dried whole plant
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.
ChEBI Ontology
Outgoing Relation(s)
ajugacumbin A chlorohydrin (CHEBI:69872) has role plant metabolite (CHEBI:76924)
ajugacumbin A chlorohydrin (CHEBI:69872) is a acetate ester (CHEBI:47622)
ajugacumbin A chlorohydrin (CHEBI:69872) is a butenolide (CHEBI:50523)
ajugacumbin A chlorohydrin (CHEBI:69872) is a diterpene lactone (CHEBI:49193)
ajugacumbin A chlorohydrin (CHEBI:69872) is a enoate ester (CHEBI:51702)
ajugacumbin A chlorohydrin (CHEBI:69872) is a organochlorine compound (CHEBI:36683)
ajugacumbin A chlorohydrin (CHEBI:69872) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
[(1S,2R,4S,4aR,5R,8aR)-4-(acetyloxy)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate
Registry NumbersSources
Reaxys:7501786Reaxys
Citations