Name of metabolites

Compound ID

Molecular Formula

Compound type

SAM (d.value)

RF (Mean Decrease Accuracy)

PLS-DA **(VIP score)

L-Proline

C00148

C₅H₉NO₂

Amino acid

3.034

0.0180

1.369

L-Tryptophan

C00078

C₁₁H₁₂N₂O₂

Amino acid

2.745

0.0024

1.284

L-Aspartate

C00049

C₄H₇NO₄

Amino acid

−2.017

0.0016

1.099

L-Serine

C00065

C₃H₇NO₃

Amino acid

−1.978

0.0012

1.078

L-Threonine

C00188

C₄H₉NO₃

Amino acid

−1.965

0.0023

1.091

4-Aminobutanoate (GABA)

C00334

C₄H₉NO₂

Amino acid

−2.184

0.0045

1.151

L-Carnitine

C00318

C₇H₁₅NO₃

Amino acid

derivative

−2.609

0.0051

1.336

Clithioneine

UNPD 118571

C₁₃H₂₂N₄O₅S

Amino acid

derivative

−2.037

0.0019

1.136

D-(+)-Trehalose

C01083

C₁₂H₂₂O₁₁

Sugar

−2.827

0.0053

1.376

Sucrose

C00089

C₁₂H₂₂O₁₁

Sugar

−2.573

0.0028

1.268

D-Threo-L-galacto-octose

16019992*

C₈H₁₆O₈

Sugar

−2.513

0.0065

1.299

D-(-)-Arabinose

C00216

C₅H₁₀O₅

Sugar

−2.188

0.0066

1.202

D-(+)-Raffinose

C00492

C₁₈H₃₂O₁₆

Sugar

−2.071

-

1.103

N-Acetyl-D-Fucosamine

C15480

C₈H₁₅NO₅

Sugar

−1.892

0.0027

1.053

6-(α-D-glucosaminyl)-1D- myo-inositol, (GlcN)1 (Ino)1

C15658

C₁₂H₂₃NO₁₀

Sugar alcohol

−2.775

0.0033

1.331

Bis-D-fructose 2',1:2,1' -dianhydride

C04333

C₁₂H₂₀O₁₀

Sugar dianhydride

−2.720

0.0064

1.313

D-xylonate

C00502

C₅H₁₀O₆

Sugar acid

−3.090

0.0204

1.469

alpha-Methylene gamma -butyrolactone

68352*

C₅H₆O₂

Sugar acid

−2.114

-

1.120

Spermidine

C00315

C₇H₁₉N₃

Amine

−2.106

0.0078

1.130

Palmitoleic acid

C08362

C₁₆H₃₀O₂

Fatty acid

−1.949

0.0015

1.062

N-Acetyl-DL-glutamic acid

C00624

C₇H₁₁NO₅

Organic acid

−3.467

0.0267

1.568

Guanidinoproclavaminic acid

C06657

C₉H₁₆N₄O₄

Organic acid

−2.892

0.0064

1.395

Gluconic acid

C00257

C₆H₁₂O₇

Organic acid

−3.163

0.0092

1.468

Cerheptaric acid

UNPD64017

C₇H₁₂O₈

Organic acid

−2.576

0.0029

1.292

Pipecolate

C00408

C₆H₁₁NO₂

Organic acid

2.442

-

1.121

Lactobionic acid

7314*

C₁₂H₂₂O₁₂

Organic acid

−2.228

0.0029

1.203