CHEBI:69872 - ajugacumbin A chlorohydrin

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ChEBI Name ajugacumbin A chlorohydrin
ChEBI ID CHEBI:69872
Definition A diterpene lactone isolated from the whole plants of Ajuga ciliata.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H39ClO7
Net Charge 0
Average Mass 511.04700
Monoisotopic Mass 510.23843
InChI InChI=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
InChIKey PUHCBNQOZVVESC-PIJHPVSDSA-N
SMILES C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O
Metabolite of Species Details
Ajuga ciliata (NCBI:txid199542) Found in whole plant (BTO:0001461). Methanol extract of air-dried whole plant See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Number Type Source
7501786 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21682262 PubMed citation Europe PMC
Last Modified
12 March 2015