Rule bt0024

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Pattern 2218        All patterns
Ester -> Alcohol + Carboxylate
Lactone -> Hydroxycarboxylate

Aerobic Likelihood:              Likely

EAWAG-BBD Reaction(s):
Atropine -----> Tropine + Tropate (reacID# r1739)
tert-Butyl formate -----> Formate + tert-Butyl alcohol (reacID# r1025)
Butyrolactone -----> 4-Hydroxybutanoate (reacID# r0016)
4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate -----> 4-Oxalomesaconate (reacID# r1640)
Cocaine -----> Benzoate + Ecgonine methyl ester (reacID# r1798)
Cypermethrin -----> (RS)-alpha-Cyano-3-phenoxybenzyl alcohol + (1RS)-cis,trans-3-(2,2-Dicholorovinyl)-2,2-dimethylcyclopropanecarboxylate (reacID# r1770)
Diethyl succinate -----> Ethyl succinate (reacID# r1719)
3,4-Dihydrocoumarin -----> 3-(2-Hydroxyphenyl)propionate (reacID# r0419)
Dimethyl isophthalate -----> Monomethyl isophthalate (reacID# r1484)
Dioxanone -----> 2-Hydroxyethoxyacetate (reacID# r1595)
Ecgonine methyl ester -----> Methanol + Ecgonine (reacID# r1799)
Endosulfan lactone -----> Endosulfan hydroxycarboxylate (reacID# r1389)
Ethyl acetate -----> Ethanol + Acetate (reacID# r0170)
Ethyl succinate -----> Succinate (reacID# r1720)
(1S,4R)-1-Hydroxy-2-oxolimonene -----> (3R)-3-Isopropenyl-6-oxoheptanoate (reacID# r0736)
2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate -----> Catechol + 2-Hydroxymuconate (reacID# r0573)
4-Hydroxyphenyl 4-hydroxybenzoate -----> 4-Hydroxybenzoate + Hydroquinone (reacID# r1483)
4-Hydroxyphenyl acetate -----> Hydroquinone + Acetate (reacID# r0757)
Isopropyl salicylate -----> 2-Propanol + Salicylate (reacID# r1709)
Malathion -----> Ethanol + Malathion monocarboxylate (reacID# r1681)
Malathion monocarboxylate -----> Ethanol + Malathion dicarboxylate (reacID# r1682)
Monomethyl isophthalate -----> Isophthalate (reacID# r1485)
1-Oxa-2-oxocycloheptane -----> 6-Hydroxyhexanoate (reacID# r0167)
Permethrin -----> 3-Phenoxylbenzyl alcohol + (1RS)-cis,trans-3-(2,2-Dicholorovinyl)-2,2-dimethylcyclopropanecarboxylate (reacID# r1765)
4-Pyridoxolactone -----> 4-Pyridoxate (reacID# r1518)
5-Pyridoxolactone -----> 5-Pyridoxate (reacID# r1527)
2-Pyrone-4,6-dicarboxylate -----> 4-Oxalomesaconate (reacID# r1641)
4-Sulfophenol acetate -----> 4-Sulfophenol (reacID# r1635)

Rule will produce cis products in rings with double bonds.

bt0313: Dienelactone derivative --> Maleylacetate derivative
bt0318: Carbamyl --> Amine + Carbonate
bt0325: Thioester --> Thiol + Carboxylate
bt0376: 1-Hydroxyfuran derivative --> 4-Oxopentanoate derivative

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Page Author(s): Bo Kyeng Hou, Jiun-guo Yu, Rachael Long and Michael Turnbull
July 21, 2011

This is the EAWAG-BBD biotransformation rule, ruleID# bt0024.
It was generated on June 12, 2024 10:03:10 AM CDT.

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