Skip to main content

Table 1 Characteristics of the maps of metabolism predicted according to biotransformations rules by the SyGMa tool for 30 HAA

From: Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

HAA

Metabolites

Reactions

Metabolites which are reactive to DNA

Ratio of metabolites reactive to DNA

4,7,8-TriMeIQx

194

282

91

46.9

4-CH2OH-8-MeIQx

189

266

80

42.3

7,8-DiMeIQx

174

250

81

46.6

7,9-DiMeIgQx

174

250

81

46.6

4,8-DiMeIQx

174

250

79

45.4

6,7-DiMeIgQx

169

245

76

45.0

AMPNH

157

225

16

10.1

7-MeIgQx

155

220

70

45.2

MeIQx

155

220

70

45.2

GluP1

142

202

64

45.1

IQx

137

192

62

45.3

IgQx

133

188

56

42.1

TrP1

129

179

61

47.3

PhIP

128

177

57

44.5

MeIQ

125

175

64

51.2

4’-OH-PhIP

123

166

49

39.8

3,5,6-TMIP

122

172

57

46.7

APNH

120

165

10

8.3

MeA\(\alpha\)C

113

154

48

42.5

TrP2

113

154

49

43.4

GluP2

110

151

46

41.8

IQ

109

150

59

54.1

IQ[4,5-b]

109

150

59

54.1

1,5,6-TMIP

107

153

59

55.1

1,6-DMIP

95

132

53

55.8

IFP

90

123

37

41.1

A\(\alpha\)C

85

111

33

38.8

PheP1

76

97

35

46.1

Harman

70

98

9

12.7

norharman

50

65

0

0.0

Average

127,6

178.7

53.7

41.0

Median

124

173.5

58

45.2