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1
C2H5NO2
glycine
glycine
75.0320284
12.881
10.1021/acssynbio.5b00236
750
DHMQDGOQFOQNFH-UHFFFAOYSA-N
C(C(=O)O)N
15428
CHEMONTID:0000013
2
C3H7NO3
serine
L-serine
105.0425931
13.405
10.1021/acssynbio.5b00236
5951
MTCFGRXMJLQNBG-REOHCLBHSA-N
C(C(C(=O)O)N)O
17115
CHEMONTID:0000013
3
C5H9NO2
proline
L-proline
115.0633285
9.428
10.1021/acssynbio.5b00236
145742
ONIBWKKTOPOVIA-BYPYZUCNSA-N
C1CC(NC1)C(=O)O
17203
CHEMONTID:0000013
4
C5H11NO2
valine
L-valine
117.0789786
9.659
10.1021/acssynbio.5b00236
6287
KZSNJWFQEVHDMF-BYPYZUCNSA-N
CC(C)C(C(=O)O)N
16414
CHEMONTID:0000013
5
C4H9NO3
threonine/homoserine
119.0582432
12.122
10.1021/acssynbio.5b00236
6
C5H9NO3
4-hydroxy-L-proline
L-Hydroxyproline
131.0582432
11.6
10.1021/acssynbio.5b00236
5810
PMMYEEVYMWASQN-DMTCNVIQSA-N
C1C(CNC1C(=O)O)O
18095
CHEMONTID:0000013
7
C6H13NO2
leucine
L-leucine
131.0946287
8.097
10.1021/acssynbio.5b00236
6106
ROHFNLRQFUQHCH-YFKPBYRVSA-N
CC(C)CC(C(=O)O)N
15603
CHEMONTID:0000013
8
C6H13NO2
isoleucine
l-isoleucine
131.0946287
8.503
10.1021/acssynbio.5b00236
6306
AGPKZVBTJJNPAG-WHFBIAKZSA-N
CCC(C)C(C(=O)O)N
17191
CHEMONTID:0000013
9
C4H8N2O3
asparagine
L-asparagine
132.0534921
13.371
10.1021/acssynbio.5b00236
6267
DCXYFEDJOCDNAF-REOHCLBHSA-N
C(C(C(=O)O)N)C(=O)N
17196
CHEMONTID:0000013
10
C4H7NO4
aspartate
L-aspartic acid
133.0375077
14.772
10.1021/acssynbio.5b00236
5960
CKLJMWTZIZZHCS-REOHCLBHSA-N
C(C(C(=O)O)N)C(=O)O
17053
CHEMONTID:0000013
11
C5H10N2O3
glutamine
L-glutamine
146.0691422
12.881
10.1021/acssynbio.5b00236
5961
ZDXPYRJPNDTMRX-VKHMYHEASA-N
C(CC(=O)N)C(C(=O)O)N
18050
12
C6H14N2O2
lysine
L-lysine
146.1055277
22.342
10.1021/acssynbio.5b00236
5962
KDXKERNSBIXSRK-YFKPBYRVSA-N
C(CCN)CC(C(=O)O)N
18019
13
C5H9NO4
glutamate
L-glutamic acid
147.0531578
14.306
10.1021/acssynbio.5b00236
33032
WHUUTDBJXJRKMK-VKHMYHEASA-N
C(CC(=O)O)C(C(=O)O)N
16015
CHEMONTID:0000013
14
C6H9N3O2
histidine
L-histidine
155.0694765
14.696
10.1021/acssynbio.5b00236
6274
HNDVDQJCIGZPNO-YFKPBYRVSA-N
C1=C(NC=N1)CC(C(=O)O)N
15971
15
C9H11NO2
phenylalanine
L-phenylalanine
165.0789786
8.13
10.1021/acssynbio.5b00236
6140
COLNVLDHVKWLRT-QMMMGPOBSA-N
C1=CC=C(C=C1)CC(C(=O)O)N
17295
16
C6H14N4O2
arginine
L-arginine
174.1116757
22.695
10.1021/acssynbio.5b00236
6322
ODKSFYDXXFIFQN-BYPYZUCNSA-N
C(CC(C(=O)O)N)CN=C(N)N
16467
CHEMONTID:0000013
17
C6H13N3O3
citrulline
L-citrulline
175.0956913
13.747
10.1021/acssynbio.5b00236
9750
RHGKLRLOHDJJDR-BYPYZUCNSA-N
C(CC(C(=O)O)N)CNC(=O)N
16349
18
C9H11NO3
tyrosine
L-tyrosine
181.0738932
10.694
10.1021/acssynbio.5b00236
6057
OUYCCCASQSFEME-QMMMGPOBSA-N
C1=CC(=CC=C1CC(C(=O)O)N)O
17895
19
C11H12N2O2
tryptophan
L-tryptophan
204.0898776
9.104
10.1021/acssynbio.5b00236
6305
QIVBCDIJIAJPQS-VIFPVBQESA-N
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
16828
CHEMONTID:0001290
20
C5H11NO2S
methionine
L-methionine
149.0510496
9.203
10.1021/acssynbio.5b00236
6137
FFEARJCKVFRZRR-BYPYZUCNSA-N
CSCCC(C(=O)O)N
16643
21
C6H12N2O4S2
cystine
L-cystine
240.0238489
16.72
10.1021/acssynbio.5b00236
67678
LEVWYRKDKASIDU-IMJSIDKUSA-N
C(C(C(=O)O)N)SSCC(C(=O)O)N
16283
CHEMONTID:0000013
22
C8H16N2O4S2
homocystine
DL-Homocystine
268.055149
15.523
10.1021/acssynbio.5b00236
10010
ZTVZLYBCZNMWCF-UHFFFAOYSA-N
C(CSSCCC(C(=O)O)N)C(C(=O)O)N
17485
23
C3H7NO2S
cysteine
L-cysteine
121.0197495
0.0
10.1021/acssynbio.5b00236
5862
XUJNEKJLAYXESH-REOHCLBHSA-N
C(C(C(=O)O)N)S
17561
24
C7H14N2O4S
cystathionine
cystathionine
222.0674279
16.636
10.1021/acssynbio.5b00236
834
ILRYLPWNYFXEMH-UHFFFAOYSA-N
C(CSCC(C(=O)O)N)C(C(=O)O)N
17755
25
C8H14N2O5S
glutamylcysteine
glutamylcysteine
250.0623426
13.263
10.1021/acssynbio.5b00236
10171468
PABVKUJVLNMOJP-WHFBIAKZSA-N
C(CC(=O)O)C(C(=O)NC(CS)C(=O)O)N
156047
26
C10H17N3O6S
glutathione
glutathione
307.0838063
12.718
10.1021/acssynbio.5b00236
124886
RWSXRVCMGQZWBV-WDSKDSINSA-N
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
16856
27
C20H32N6O12S2
glutathione disulfide
oxiglutatione
612.1519625
18.191
10.1021/acssynbio.5b00236
65359
YPZRWBKMTBYPTK-BJDJZHNGSA-N
C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
17858
CHEMONTID:0000013
28
C3H3O3S
mercaptopyruvate
3-mercaptopyruvic acid
118.98029
0.0
10.1021/acssynbio.5b00236
98
OJOLFAIGOXZBCI-UHFFFAOYSA-N
C(C(=O)C(=O)O)S
16208
29
C4H9NO2S
homocysteine
L-Homocysteine
135.0353995
0.0
10.1021/acssynbio.5b00236
91552
FFFHZYDWPBMWHY-VKHMYHEASA-N
C(CS)C(C(=O)O)N
17588
30
C15H22N6O5S
adenosylmethionine
S-adenosyl-L-methionine
398.1372388
10.517
10.1021/acssynbio.5b00236
34755
MEFKEPWMEQBLKI-AIRLBKTGSA-N
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
67040
31
C13H22N4O8S2
glutathionyl-cysteine
426.0879057
0.0
10.1021/acssynbio.5b00236
32
S
cysteine or other cys or SH containing metabolite
1.0
1.0
10.1021/acssynbio.5b00236
33
C5H5N5
Adenine
adenine
0.0
10.17071676
10.1038/ncomms9289
190
GFFGJBXGBJISGV-UHFFFAOYSA-N
C1=NC2=NC=NC(=C2N1)N
16708
34
C5H4N4O2
Xanthine
xanthine
0.0
13.63918698
10.1038/ncomms9289
1188
LRFVTYWOQMYALW-UHFFFAOYSA-N
C1=NC2=C(N1)C(=O)NC(=O)N2
17712
35
NA
Unk_728.1891p_726.1732n_28.7_RB_BiocrustExp
0.0
28.65584217
10.1038/ncomms9289
36
NA
7Hex+C7H16O7
0.0
24.06371245
10.1038/ncomms9289
37
NA
6Hex+C7H16O7
0.0
23.76283152
10.1038/ncomms9289
38
NA
5Hex+C7H16O7
0.0
23.36231845
10.1038/ncomms9289
39
NA
Trihexose
0.0
21.97257941
10.1038/ncomms9289
40
NA
4Hex+C7H16O7
0.0
22.92513649
10.1038/ncomms9289
41
NA
Unk_812.4166p_810.3997n_22.8_RB_BiocrustExp
0.0
22.82260605
10.1038/ncomms9289
42
NA
Unk_679.2675p_677.258n_23.5_RB_BiocrustExp
0.0
23.46866931
10.1038/ncomms9289
43
C7H16O7
C7H16O7_213.0931p_211.073n_22.6_RB_BiocrustExp
0.0
22.60409476
10.1038/ncomms9289
44
NA
3Hex+C7H16O7
0.0
22.37961622
10.1038/ncomms9289
45
NA
Dihexose
0.0
21.07068084
10.1038/ncomms9289
46
NA
2Hex+glycerol
0.0
21.24253315
10.1038/ncomms9289
47
NA
Unk_255.1013p_253.0852n_20_RB_BiocrustExp
0.0
20.01891923
10.1038/ncomms9289
48
C9H18NO10S
C9H18NO10S_336.0972p_317.0548n_19.7_RB_BiocrustExp
0.0
19.69312129
10.1038/ncomms9289
49
NA
Hexosylglycerol
0.0
18.99813442
10.1038/ncomms9289
50
C19H30N2O12
C19H30N2O12_479.1877p_477.1774n_18.5_RB_BiocrustExp
0.0
18.54995991
10.1038/ncomms9289
51
NA
Unk_694.2936p_692.2762n_16.4_RB_BiocrustExp
0.0
16.39409468
10.1038/ncomms9289
52
NA
Unk_251.1647p_249.1486n_6.8_RB_BiocrustExp
0.0
6.826368405
10.1038/ncomms9289
53
NA
Unk_504.3268p_485.2825n_3.2_RB_BiocrustExp
0.0
3.231633904
10.1038/ncomms9289
54
NA
Unk_836.5569p_817.5176n_3.9_RB_BiocrustExp
0.0
3.937068822
10.1038/ncomms9289
55
C18H36O2
C18:0 fatty acid
0.0
5.083542982
10.1038/ncomms9289
56
C16H32O2
C16:0 fatty acid
0.0
4.288171969
10.1038/ncomms9289
57
C14H28O2
C14:0 fatty acid
0.0
4.348506139
10.1038/ncomms9289
58
NA
Unk_0p_426.9698n_4.5_RB_BiocrustExp
0.0
4.476804732
10.1038/ncomms9289
59
NA
Unk_0p_213.963n_7.4_RB_BiocrustExp
0.0
7.403037173
10.1038/ncomms9289
60
C10H20O2
C10:0 fatty acid
0.0
6.788554452
10.1038/ncomms9289
61
C7H8O3S
C7H8O3S
0.0
7.901355164
10.1038/ncomms9289
62
C7H6O3
Hydroxybenzoic acid
4-HYDROXYBENZOIC ACID
0.0
7.886313853
10.1038/ncomms9289
135
FJKROLUGYXJWQN-UHFFFAOYSA-N
C1=CC(=CC=C1C(=O)O)O
30763
CHEMONTID:0000176
63
C6H8O7
Citrate/Isocitrate
0.0
20.4420552
10.1038/ncomms9289
64
C18H33O19P
3Hex phosphate
0.0
20.97585897
10.1038/ncomms9289
65
C4H6O4
Succinate
succinate
0.0
19.61786892
10.1038/ncomms9289
160419
KDYFGRWQOYBRFD-UHFFFAOYSA-L
C(CC(=O)[O-])C(=O)[O-]
30031
CHEMONTID:0000346
66
C4H6O5
Malate
malic acid
0.0
19.82102156
10.1038/ncomms9289
525
BJEPYKJPYRNKOW-UHFFFAOYSA-N
C(C(C(=O)O)O)C(=O)O
6650
67
C7H12O5
2-isopropylmalate
2-Isopropylmalic acid
0.0
15.26443456
10.1038/ncomms9289
77
BITYXLXUCSKTJS-UHFFFAOYSA-N
CC(C)C(CC(=O)O)(C(=O)O)O
28635
68
C5H8O5
Citramalic acid
Citramalic acid
0.0
19.66726777
10.1038/ncomms9289
1081
XFTRTWQBIOMVPK-UHFFFAOYSA-N
CC(CC(=O)O)(C(=O)O)O
15584
69
C5H6O6S
C5H6O6S_0p_192.9804n_18.5_RB_BiocrustExp
0.0
18.5005314
10.1038/ncomms9289
70
C9H10O4
C9H10O4_0p_181.0496n_19.4_RB_BiocrustExp
0.0
19.37678711
10.1038/ncomms9289
71
C9H18O10S
C9H18O10S_0p_317.0547n_19.5_RB_BiocrustExp
0.0
19.51396754
10.1038/ncomms9289
72
C9H18O11S
C9H18O11S_0p_333.0505n_18.5_RB_BiocrustExp
0.0
18.45056826
10.1038/ncomms9289
73
NA
Unk_0p_565.1012n_20.1_RB_BiocrustExp
0.0
20.14143946
10.1038/ncomms9289
74
C9H16O9
Hexosylglycerate
0.0
19.50322195
10.1038/ncomms9289
75
C15H22O3
C15H22O3_0p_249.149n_6_RB_BiocrustExp
0.0
5.969846137
10.1038/ncomms9289
76
NA
Unk_0p_297.1528n_6.7_RB_BiocrustExp
0.0
6.733929621
10.1038/ncomms9289
77
C6H12N2O3
Ala-Ala
L-Alanyl-L-alanine
0.0
21.18900917
10.1038/ncomms9289
5484352
DEFJQIDDEAULHB-IMJSIDKUSA-N
CC(C(=O)NC(C)C(=O)O)N
72816
CHEMONTID:0000013
78
NA
(Glu-Val)
0.0
19.38535361
10.1038/ncomms9289
79
NA
(Glu-Leu/Ile)
0.0
18.91287561
10.1038/ncomms9289
80
C8H14N2O5
(Glu-Ala)
0.0
20.07904796
10.1038/ncomms9289
81
C7H11NO5
acetylglutamate
2-acetamidopentanedioic acid
0.0
19.51270137
10.1038/ncomms9289
185
RFMMMVDNIPUKGG-UHFFFAOYSA-N
CC(=O)NC(CCC(=O)O)C(=O)O
172431
CHEMONTID:0000013
82
C10H13N5O4
Adenosine
adenosine
0.0
11.19858065
10.1038/ncomms9289
60961
OIRDTQYFTABQOQ-KQYNXXCUSA-N
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
16335
83
C4H5N3O
Cytosine
cytosine
0.0
15.08411745
10.1038/ncomms9289
597
OPTASPLRGRRNAP-UHFFFAOYSA-N
C1=C(NC(=O)N=C1)N
16040
CHEMONTID:0000075
84
C8H20NO6P
Glycerophosphocholine
Choline Alfoscerate
0.0
22.95167974
10.1038/ncomms9289
657272
SUHOQUVVVLNYQR-MRVPVSSYSA-N
C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O
16870
85
C5H5N5O
Guanine
guanine
0.0
16.1636023
10.1038/ncomms9289
135398634
UYTPUPDQBNUYGX-UHFFFAOYSA-N
C1=NC2=C(N1)C(=O)NC(=N2)N
16235
86
C5H4N4O
Hypoxanthine
hypoxanthine
0.0
13.16699898
10.1038/ncomms9289
135398638
FDGQSTZJBFJUBT-UHFFFAOYSA-N
C1=NC2=C(N1)C(=O)NC=N2
17368
87
C4H4N2O2
Uracil
uracil
0.0
8.179501093
10.1038/ncomms9289
1174
ISAKRJDGNUQOIC-UHFFFAOYSA-N
C1=CNC(=O)NC1=O
17568
CHEMONTID:0000075
88
NA
Unk_268.9986p_0n_43.8_RB_BiocrustExp
0.0
43.81194641
10.1038/ncomms9289
89
C9H20N2O2
C9H20N2O2_189.1596p_0n_33.5_RB_BiocrustExp
0.0
33.45883707
10.1038/ncomms9289
90
C11H23N3O2
C11H23N3O2_230.1837p_0n_30.7_RB_BiocrustExp
0.0
30.6524654
10.1038/ncomms9289
91
C7H15NO2
C7H15NO2_146.1187p_0n_25.5_RB_BiocrustExp
0.0
25.4970163
10.1038/ncomms9289
92
NA
Unk_507.2632p_0n_30.1_RB_BiocrustExp
0.0
30.07929212
10.1038/ncomms9289
93
C10H20N4O4
C10H20N4O4_261.1555p_0n_27.8_RB_BiocrustExp
0.0
27.79841822
10.1038/ncomms9289
94
NA
Unk_729.3423p_0n_28_RB_BiocrustExp
0.0
28.02601466
10.1038/ncomms9289
95
NA
Unk_665.3125p_0n_28.1_RB_BiocrustExp
0.0
28.07258547
10.1038/ncomms9289
96
NA
Unk_288.1902p_0n_25.8_RB_BiocrustExp
0.0
25.82708231
10.1038/ncomms9289
97
NA
Unk_717.3086p_0n_27.1_RB_BiocrustExp
0.0
27.05370664
10.1038/ncomms9289
98
C9H18N2O4
C9H18N2O4_219.134p_0n_24.2_RB_BiocrustExp
0.0
24.20965406
10.1038/ncomms9289
99
C11H22N2O3
C11H22N2O3_231.1709p_0n_24_RB_BiocrustExp
0.0
24.04633751
10.1038/ncomms9289
100
C10H20N2O3
C10H20N2O3_217.1546p_0n_24.2_RB_BiocrustExp
0.0
24.21213467
10.1038/ncomms9289