Table 1 The list of top scoring 25 metabolites identified by DEREPLICATOR+in the search of the SpectraActiSeq dataset against the AntiMarin database at the score threshold of 15

From: Dereplication of microbial metabolites through database search of mass spectra

compound

class

CN

CO

DEREP+p-value

DEREP p-value

producer

ref

gene similarity

Cmp

stenothricin-III

peptide

21

4

9.10−22

9.10−14

S. roseosporous

63

BGC0000431(100%)

0

doricin

peptide

16

4

3.10−27

2.10−10

S. pristinaespiralis

64

BGC0000952(97%)

74

arylomycin-A2

peptide

14

5

5.10−15

4.10−7

S. roseosporous

65

BGC0000306(88%)

26

WS-9326-A

peptide

16

5

1.10−20

4.10−17

S. griesoflavus

66

BGC0001297(100%)

2

arylomycin-A4

peptide

14

5

3.10−15

2.10−9

S.roseosporous

65

BGC0000306(88%)

26

ostreogrycin-B

peptide

16

3

1.10−17

7.10−8

S. pristinaespiralis

64

BGC0000952(97%)

74

SP-Chymostatin-B

peptide

12

2

6.10−9

4.10−10

Streptomyces sp. E14

67

unknown

95

pristinamycin-IC

peptide

16

3

1.10−15

2.10−9

S. pristinaespiralis

64

BGC0000952(97%)

0

salinamide-E

peptide

13

7

9.10−13

0.002

Streptomyces CNH287

68

BGC0001230(100%)

0

antimycin-B1

benzenoid

5

8

3.10−7

5.10−6

Streptomyces albus

62

BGC0000958(86%)

15

virginiamycin-S1

peptide

13

3

2.10−23

9.10−15

S. pristinaespiralis

64

BGC0000952(97%)

74

ostreogrycin-A

peptide

4

4

2.10−17

0.002

S. pristinaespiralis

64

BGC0000952(97%)

6

actinomycin-X2

peptide

24

4

5.10−19

3.10−10

Streptomyces CNS654

69

BGC0000296(71%)

2

A-21978-C2

peptide

30

7

8.10−13

3.10−9

S. roseosporous

70

BGC0000952(59%)

0

soyasaponin-I

triterpene

1

21

1.10−12

1

S. hygroscopicus

71

unknown

53

C35H56O13

polyketide

2

18

3.10−10

1

S. Mg1

46

unknown

4

nocardamine

peptide

12

1

4.10−15

3.10−8

S. Mg1

46

unknown

2

ostreogrycin-G

peptide

4

4

3.10−22

0.001

S. pristinaespiralis

49

BGC0000952(97%)

111

virginiamycin-M1A

peptide

4

4

6.10−17

0.02

S. pristinaespiralis

49

unknown

0

virginiamycin-S2

peptide

13

4

6.10−21

4.10−10

S. pristinaespiralis

49

BGC0000952(97%)

7

salinamide-A

peptide

14

8

1.10−19

1.10−7

Streptomyces CNB091

68

BGC0001230(100%)

5

chalcomycin

polyketide

1

18

1.10−9

1

S. Mg1

46

BGC0000047(64%)

3

soyasaponin-II

triterpene

1

20

2.10−10

1

S. Tu6071

71

unknown

53

WA-3854-A2

peptide

4

5

1.10−8

6.10−7

S. ghanaensis

72

unknown

9

  1. For each compound we show its classification by ClassyFire (class), a software tool for metabolite classification43, as well as the DEREPLICATOR+ p-value (DEREP+ p-value), and the DEREPLICATOR p-value (DEREP p-value). DEREPLICATOR p-values are computed using MS-DPR method42. For DEREPLICATOR+, p-value computation is described in the METHOD section. In all cases, the compounds have been reported in another Actinomyces species, and the corresponding references are shown. In 17 out of 24 cases, the compounds have known BGC, and in all these cases DEREPLICATOR+ identifications were validated by the BLAST search of the BGC. In each case, the number of compounds in the connected components of the molecular network (Cmp) for each identified metabolite is also shown. While soyasaponin was first discovered in plants73, it was shown later that it is also produced by Streptomyces71. Number of nitrogen to carbon bonds (CN), and oxygen to carbon bonds (CO) in the molecular structures are also shown. Supplementary Data 1 is an extended version of this table, including a comprehensive list of all the 488 identifications of DEREPLICATOR+ in SpectraActi at 1% FDR
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