Table 5 Annotated metabolites.

From: Urinary metabolic phenotyping for Alzheimer’s disease

Metabolite family

Metabolite annotation

Assay

#

PIC

F (3, 471)

p-value

CTL vs AD

CTL vs cMCI

CTL vs sMCI

Exogenous metabolites

N-Desmethyl O-desacetyl diltiazem glucuronide

UHPOS

1

0.04943

112.8

< 2E − 16

1.53 E − 11

1.54 E − 11

5.94 E − 02

N-Desmethyl O-desacetyl hydroxy diltiazem glucuronide

UHPOS

1

0.02553

80.3

< 2 E − 16

1.53 E − 11

1.54 E − 11

3.32 E − 02

N-Desmethyl hydroxy diltiazem glucuronide

URPOS

1

0.00741

40.13

< 2 E − 16

1.53 E − 11

1.54 E − 11

1.27 E − 01

Paracetamol

UHPOS

1

0.02314

59.34

< 2 E − 16

1.53 E − 11

9.98 E − 01

7.30 E − 09

Paracetamol sulphate

URPOS

1

0.003

26.66

6.19 E − 16

1.53 E − 11

9.26 E − 01

9.66 E − 01

3-Methoxy-paracetamol sulphate

URPOS

1

0.00105

11.97

1.45 E − 07

4.00 E − 07

1.26 E − 01

7.85 E − 01

Quinine

UHPOS

1

0.00028

13.26

2.56 E − 08

3.66 E − 07

2.66 E − 03

1.02 E − 06

Cholesterol derived metabolites

Hydroxylated pregnenolone sulphate

N-Acetylglucosamine isomer 2*

URNEG

1

0.0051

34.75

< 2 E − 16

1.53 E − 11

5.61 E − 02

9.86 E − 01

Hydroxylated pregnenolone sulphate N-acetylglucosamine isomer 1*

URNEG

1

0.01073

46.28

< 2 E − 16

1.53 E − 11

8.84 E − 03

8.26 E − 02

Pregnenolone sulphate N-acetylglucosamine

URNEG

5

0.00463

26.42

8.39 E − 16

1.54 E − 11

4.87 E − 03

8.22 E − 02

Pregnanediol sulphate N-acetylglucosamine

URNEG

1

0.00025

13.06

3.34 E − 08

3.02 E − 07

9.49 E − 01

9.30 E − 01

Taurochenodeoxycholicc or taurodeoxycholic acid Nacetylglucosaminide*

URNEG

1

0.00052

20.31

2.18 E − 12

3.14 E − 10

9.99 E − 01

9.03 E − 01

Nucleosides, amines, carnitines, glycines

3-Aminoisobutyrate

NMR

2

0.00015

2.18

8.99 E − 02

9.44 E − 01

6.25 E − 01

3.75 E − 01

N,N,N-Trimethyl-L-alanyl-L-proline betaine

URPOS

2

0.00299

34.09

< 2 E − 16

1.53 E − 11

8.65 E − 02

5.57 E − 02

Butyryl or isobutyryl carnitine*

UHPOS

1

0.00054

14.54

4.57 E − 09

1.16 E − 08

7.25 E − 03

3.53 E − 01

Trimethylamine

NMR

1

0.00014

1.68

1.71 E − 01

2.81 E − 01

9.48 E − 01

1.67 E − 01

L-Lysine

NMR

1

0.00011

1.33

2.56 E − 01

9.90 E − 01

9.07 E − 01

4.65 E − 01

5-Methylcytidine

UHPOS

2

0.00075

18.56

2.16 E − 11

2.67 E − 11

1.79 E − 01

9.89 E − 02

2-O-Methylcytidine

UHPOS

1

0.00033

20.54

1.62 E − 12

1.93 E − 09

7.12 E − 01

9.79 E − 01

Unknown nucleoside with adenosyl moiety

UHPOS

1

0.00026

9.24

5.99 E − 06

2.90 E − 06

1.71 E − 01

3.18 E − 01

N-Acetylisoputreanine-gamma-lactam

URPOS

2

0.00046

13.42

2.06 E − 08

4.55 E − 09

1.74 E − 02

5.36 E − 03

Sugars

Sucrose

NMR

1

0.00027

0.17

9.20 E − 01

6.78 E − 04

5.99 E − 01

1.56 E − 01

Galactose

NMR

2

0.0001

0.17

9.20 E − 01

9.05 E − 01

9.77 E − 01

9.74 E − 01

  1. Note (*) signifies isomers that cannot be differentiated using mass spectrometry fragmentation data. Column headers: Assay—metabolomic assay; #—a number of metabolic features in the dataset; PIC—Permutation Importance Score from Random Forest algorithm showing the importance of metabolite for classification purpose; F (3, 471)—ANOVA results (MANOVA in case of multiple metabolic features) presented as F-statistic; p-value—ANOVA (MANOVA in case of multiple metabolic features) results presented as adjusted p-value; CTL vs AD, CTL vs cMCI and CTL vs sMCI—post hoc tests results presented as adjusted p-value. In the last four columns, Scientific Notation is used due to the presence of very small numbers.
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