Phase I - Functionalization of compounds

Strolin Benedetti M, Whomsley R, Baltes E. Involvement of enzymes other than CYPs in the oxidative metabolism of xenobiotics. Expert Opinion on Drug Metabolism & Toxicology. 2006 Nov 24;2(6):895–921. doi: 10.1517/17425255.2.6.895.; Guengerich FP. Cytochrome P450s and other enzymes in drug metabolism and toxicity. The AAPS Journal. 2006 Mar 01;8(1):e101–11. doi: 10.1208/aapsj080112.; Danielson PB. The cytochrome P450 superfamily: biochemistry, evolution and drug metabolism in humans. Curr Drug Metab. 2002 Dec;3(6):561–97. doi: 10.2174/1389200023337054. PMID: 12369887.

Metabolites

4-Hydroxycyclophosphamide

Formula: C7H15Cl2N2O3P (276.019731)

CAS ID: 40277-05-2

4-Hydroxyphenylacetaldehyde

Formula: C8H8O2 (136.0524268)

CAS ID: 7339-87-9

5-Hydroxyindoleacetaldehyde

Formula: C10H9NO2 (175.0633254)

CAS ID: 1892-21-3

Acetaldehyde

Formula: C2H4O (44.0262134)

CAS ID: 75-07-0

Acetaminophen

Formula: C8H9NO2 (151.0633254)

CAS ID: 103-90-2

Acetate

Formula: C2H4O2 (60.0211284)

CAS ID: 64-19-7

Ammonia

Formula: NH3 (17.0265478)

CAS ID: 7664-41-7

Benzene

Formula: C6H6 (78.0469476)

CAS ID: 71-43-2

Calcidiol

Formula: C27H44O2 (400.3341124)

CAS ID: 19356-17-3

Carbon tetrachloride

Formula: CCl4 (151.875412)

CAS ID: 56-23-5

Carboxyphosphamide

Formula: C7H15Cl2N2O4P (292.014646)

CAS ID: 22788-18-7

Chloroethylene oxide

Formula: C2H3ClO (77.9872418)

CAS ID: 7763-77-1

Cholesterol

Formula: C27H46O (386.3548466)

CAS ID: 57-88-5

Cl-

Formula: Cl (34.968853)

CAS ID: 16887-00-6

Cocaine

Formula: C17H21NO4 (303.1470506)

CAS ID: 50-36-2

Coumarin

Formula: C9H6O2 (146.0367776)

CAS ID: 91-64-5

Cyclophosphamide

Formula: C7H15Cl2N2O2P. H2O (278.0353802)

CAS ID: 6055-19-2

Debrisoquin

Formula: C10H13N3 (175.1109418)

CAS ID: 1131-64-2

Ethanol

Formula: C2H6O (46.0418626)

CAS ID: 64-17-5

Formaldehyde

Formula: CH2O (30.0105642)

CAS ID: 50-00-0

H+

Formula: H (1.0078246)

CAS ID: 12408-02-5

H2O

Formula: H2O (18.0105642)

CAS ID: 7732-18-5

Halothane

Formula: C2HBrClF3 (195.89022319999998)

CAS ID: 151-67-7

Hydrogen

Formula: H2 (2.0156492)

CAS ID: 1333-74-0

Hydrogen peroxide

Formula: H2O2 (34.0054792)

CAS ID: 7722-84-1

Indole

Formula: C8H7N (117.0578462)

CAS ID: 120-72-9

Indolin-2-one

Formula: C8H7NO (133.0527612)

CAS ID: 59-48-3

Lanosterol

Formula: C30H50O (426.386145)

CAS ID: 79-63-0

Methanol

Formula: CH4O (32.0262134)

CAS ID: 67-56-1

NADP+

Formula: C21H29N7O17P3 (744.0832754)

CAS ID: 53-59-8

NADPH

Formula: C21H30N7O17P3 (745.0911)

CAS ID: 2646-71-1

Oxygen

Formula: O2 (31.98983)

CAS ID: 7782-44-7

Paclitaxel

Formula: C47H51NO14 (853.3309386)

CAS ID: 33069-62-4

Phenacetin

Formula: C10H13NO2 (179.09462380000002)

CAS ID: 62-44-2

Phenethylamine

Formula: C8H11N (121.0891446)

CAS ID: 64-04-0

Phenol

Formula: C6H6O (94.0418626)

CAS ID: 108-95-2

Phenylacetaldehyde

Formula: C8H8O (120.0575118)

CAS ID: 122-78-1

Phenytoin

Formula: C15H12N2O2 (252.0898732)

CAS ID: 57-41-0

Retinoate

Formula: C20H28O2 (300.2089188)

CAS ID: 302-79-4

S-Formylglutathione

Formula: C11H17N3O7S (335.0787172)

CAS ID: 50409-81-9

Skatole

Formula: C9H9N (131.0734954)

CAS ID: 83-34-1

Tolbutamide

Formula: C12H18N2O3S (270.1038078)

CAS ID: 64-77-7

Tyramine

Formula: C8H11NO (137.0840596)

CAS ID: 51-67-2

Umbelliferone

Formula: C9H6O3 (162.03169259999999)

CAS ID: 93-35-6

Vinyl chloride

Formula: C2H3Cl (61.9923268)

CAS ID: 75-01-4

Vitamin D3

Formula: C27H44O (384.3391974)

CAS ID: 67-97-0

Zinc cation

Formula: Zn (63.929145)

CAS ID: 23713-49-7

4-Hydroxy tolbutamide

Formula: C12H18N2O4S (286.0987228)

CAS ID: 1185112-19-9

4-Hydroxydebrisoquine

Formula: C10H13N3O (191.1058568)

CAS ID: 59333-79-8

3-Methylene-indolenine

Formula: C9H7N (129.0578462)

CAS ID: 40642-83-9

5-Hydroxyomeprazole

Formula: C17H19N3O4S (361.10962140000004)

CAS ID: 92340-57-3

4-Hydroxyphenytoin

Formula: C15H12N2O3 (268.0847882)

CAS ID: 2784-27-2

Dextrorphan

Formula: C17H23NO (257.1779548)

CAS ID: 125-73-5

NAPQI

Formula: C8H7NO2 (149.0476762)

CAS ID: 50700-49-7

L-argininium(1+)

Formula: C6H15N4O2 (175.119495)

CAS ID: 17806-42-7

p-Phenetidine

Formula: C8H11NO (137.0840596)

CAS ID: 156-43-4

formate

Formula: CHO2 (44.997654600000004)

CAS ID: 71-47-6

acetate

Formula: C2H3O2 (59.0133038)

CAS ID: 71-50-1

NADPH(4-)

Formula: C21H26N7O17P3 (741.0598016)

CAS ID: 53-57-6

ATP(4-)

Formula: C10H12N5O13P3 (502.9644492)

CAS ID:

NAD(1-)

Formula: C21H26N7O14P2 (662.1012936000001)

CAS ID: 53-84-9

NADP(3-)

Formula: C21H25N7O17P3 (740.051977)

CAS ID: 53-59-8

trifluoroacetyl chloride

Formula: C2ClF3O (131.9589776)

CAS ID: 354-32-5



Enzyme

EC Number name full name note
1.1.1.-
1.1.1.1 alcohol dehydrogenase alcohol:NAD+ oxidoreductase
1.1.1.284 S-(hydroxymethyl)glutathione dehydrogenase S-(hydroxymethyl)glutathione:NAD+ oxidoreductase
1.14.14.154 sterol 14alpha-demethylase sterol,[reduced NADPH-hemoprotein reductase]:oxygen oxidoreductase (14-methyl cleaving)
1.2.1.5 aldehyde dehydrogenase [NAD(P)+] aldehyde:NAD(P)+ oxidoreductase
6.2.1.1 acetate-CoA ligase acetate:CoA ligase (AMP-forming)


Proteins

Protein ID name full name