Skip to main content

Table 1 Sulfur-containing compounds (SCCs) in monocot and eudicot plants and their pair-wise structural similarity at Tanimoto coefficient > 0.85

From: Chemoinformatics-driven classification of Angiosperms using sulfur-containing compounds and machine learning algorithm

pair

KNApSAcK ID

SCC

Plant

KNApSAcK ID

SCC

Plant

1

C00007263

Cinnamoyl-CoA

M

C00007280

4-Coumaroyl-CoA

M/D

2

C00007280

4-Coumaroyl-CoA

M/D

C00007264

Feruloyl-CoA

D

C00007281

Caffeoyl-CoA

D

3

C00007260

Malonyl CoA

M/D

C00007259

Acetyl-CoA

D

C00007269

Acetoacetyl-CoA

D

4

C00001267

Propane-1-thiol

M/D

C00001379

l-Methionine

D

C00001365

l-Homocysteine

D

5

C00000305

Dihydroasparagusic acid

M

C00048433

Isobrugierol

D

C00000304

Asparagusic acid

M

C00007668

3,4-Epithiobutyl nitrile

D

C00048339

Brugierol

D

6

C00001257

Methyl allyl disulfide

M

C00007266

Hydrogen sulfide

D

C00001246

Dimethyl trisulfide

M

C00007323

d-Cysteine

D

C00001266

Propanethial S-oxide

M

C00001351

l-Cysteine

D

C00001245

Dimethyl disulfide

M

C00001258

Methyl mercaptan

D

C00000747

S-Methyl cysteine

M

   

7

C00004457

Tricetin 7,3ʹ-disulfate

M

C00004355

6-Hydroxyluteolin 7-sulfate

D

C00004328

Luteolin 7-sulfate

D

C00004428

8-Hydroxyluteolin 7-sulfate

D

8

C00004367

Luteolin 4ʹ-methyl ether 3ʹ-sulfate

M

C00004328

Luteolin 7-sulfate

D

9

C00004329

Luteolin 3ʹ-sulfate

M

C00004328

Luteolin 7-sulfate

D

C00004958

Quercetin 3ʹ-O-sulfate

D

10

C00004331

Luteolin 7,3ʹ-disulfate

M

C00004406

6-Hydroxyluteolin 3ʹ-methyl ether 7-sulfate

D

C00004328

Luteolin 7-sulfate

D

C00004969

Isorhamnetin 7-O-sulfate

D

C00004957

Quercetin 7-O-sulfate

D

11

C00004368

Luteolin 4ʹ-methyl ether 7,3ʹ-disulfate

M

C00004965

Quercetin 3,7,3ʹ,4ʹ-tetra-O-sulfate

D

C00004412

6-Hydroxyluteolin 6,3ʹ-dimethyl ether 7,4ʹ-disulfate

D

C00004411

6-Hydroxyluteolin 6,3ʹ-dimethyl ether 7-sulfate

D

C00004328

Luteolin 7-sulfate

D

C00004972

Isorhamnetin 3,7,4ʹ-tri-O-sulfate

D

12

C00004356

Luteolin 3ʹ-methyl ether 7-sulfate

M

C00004412

6-Hydroxyluteolin 6,3ʹ-dimethyl ether 7,4ʹ-disulfate

D

C00004411

6-Hydroxyluteolin 6,3ʹ-dimethyl ether 7-sulfate

D

C00004328

Luteolin 7-sulfate

D

C00004969

Isorhamnetin 7-O-sulfate

D

13

C00011343

Malvidin 3-glucoside-5-(2ʺ-sulfatoglucoside)

M

C00006073

Tamarixetin 3-glucoside-7-sulfate

D

C00013898

Quercetin 3-glucoside-3ʹ-sulfate

D

14

C00006086

Isoorientin 7-O-sulfate

M

C00006074

Patuletin 3-glucoside-7-sulfate

D

15

C00006087

Vitexin 7-O-sulfate

M

C00004500

Isoscutellarein 4ʹ-methyl ether 8-(2ʺ-sulfatoglucuronide)

D

C00004498

8-Hydroxyapigenin 8-(2ʺ-sulfatoglucuronide)

D

C00004253

Isoscutellarein 4ʹ-methyl ether 8-(2ʺ-sulfatoglucoside)

D

C00013648

Isoscutellarein 4ʹ-methyl ether 8-(2ʺ,4ʺ-disulfatoglucuronide)

D

C00013644

8-Hydroxyapigenin 8-(2'',4ʺ-disulfatoglucuronide)

D

16

C00006084

Orientin 7-O-sulfate

M

C00004500

Isoscutellarein 4ʹ-methyl ether 8-(2ʺ-sulfatoglucuronide)

D

C00006075

Gossypetin 8-glucoside-3-sulfate

D

C00004498

8-Hydroxyapigenin 8-(2ʺ-sulfatoglucuronide)

D

C00045108

Theograndin II

D

C00004427

8-Hydroxyluteolin 8-glucoside-3ʹ-sulfate

D

C00004435

8-Hydroxyluteolin 4ʹ-methyl ether 8-glucoside-3ʹ-sulfate

D

  1. M monocot, D eudicot, M/D monocot and dicot