Selected Cell
Cell:
Value:
Tabelle1
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
| Metabolomic data of CoA-esters analysed via LC-MS in this study. | ||||||||||||||
| Anerobica | Aerobica | |||||||||||||
| CoA ester | sum formula | Mmib | isomer group (count) | Bz | 4HPP | Phe | 3HBz | Ac | Bz | 4HPP | Phe | 3HBz | Ac | reliabilityc |
| 2-Hydroxycyclohexane-1-carbonyl-CoA | C28H46N7O18P3S | 893.18 | 13 (2) | 17195.547314887986 | 34931.117774321334 | 2480.4499348384456 | 802.4986804816249 | NA | NA | NA | NA | NA | NA | s |
| 3-(4-Hydroxyphenyl)propanoyl-CoA | C30H44N7O18P3S | 915.17 | - | NA | 62347.246798279986 | NA | NA | NA | NA | 59789.14390602232 | NA | NA | NA | s |
| 3-Hydroxyadipyl-CoA | C27H44N7O20P3S | 911.16 | - | 16745.992391763786 | 2951.3287844975994 | 36883.236974617525 | 850.7513143525191 | 3091.434219719189 | 180639.59093987828 | 79042.68323595508 | 37472.266140540676 | 3529.2507298778 | 4666.4781346448835 | s |
| 3-Hydroxybenzoyl-CoA | C28H40N7O18P3S | 887.14 | 1 (2) | 7623.045261204708 | 3183.0719696291735 | 15610.87515489695 | 1925948.8732237197 | NA | 42958.43834697327 | 17496.210725840145 | 7112.677826795523 | 136423.67629460618 | NA | s |
| 3-Hydroxybutanoyl-CoA | C25H42N7O18P3S | 853.15 | - | 279330.1843718053 | 246929.1546281919 | 88191.40590200629 | 242502.47696997988 | 122197.58847422923 | 161995.7321671855 | 202914.62752523506 | 8510.3385008335 | 41934.858765591736 | 380869.10482095 | s |
| 3-Hydroxycyclohexane-1-carbonyl-CoA | C28H46N7O18P3S | 893.18 | 13 (2) | NA | NA | NA | 26180.300234693917 | NA | NA | NA | NA | NA | NA | s |
| 4-Hydroxybenzoyl-CoA | C28H40N7O18P3S | 887.14 | 1 (2) | NA | 54059.17655897905 | 15337.547994085402 | 466.25594172833104 | 2396.9597855555103 | NA | 134129.69623282392 | 36451.20122237532 | NA | NA | s |
| 4-Oxopimeloyl-CoA | C28H44N7O20P3S | 923.16 | 2 (3) | NA | NA | NA | 2527.1674000483317 | NA | NA | NA | NA | NA | NA | s |
| Acetoacetyl-CoA | C25H40N7O18P3S | 851.14 | - | 3327.9475790615606 | 3651.756621843138 | 2934.3872518960898 | 3421.529263776102 | 3798.1483042004406 | 4127.248249579071 | 2280.378371660549 | 1038.7984122841945 | 2351.466563397314 | 12419.43262740149 | s |
| Acetyl-CoA | C23H38N7O17P3S | 809.13 | - | 759816.1128858268 | 704898.5243188124 | 1193206.2583443825 | 1076362.402050991 | 1620090.9816314287 | 952695.223924685 | 886052.5961639822 | 510713.33292043116 | 1157829.9129103548 | 1263314.514954168 | s |
| Benzoyl-CoA | C28H40N7O17P3S | 871.14 | - | 3679075.008836028 | 2411247.370054825 | 3911588.461870009 | 29245.817239063792 | 204453.37660533114 | 1432043.0140654757 | 1220412.8687288722 | 56357.013141351286 | 90110.09750279409 | 6527.077985809209 | s |
| Butanoyl-CoA | C25H42N7O17P3S | 837.16 | 3 (2) | 356798.7283591642 | 561995.0409625896 | 246216.15735151785 | 386215.4104792366 | 187539.84678350267 | 200203.60424818692 | 766234.301119572 | 24997.50057577052 | 220531.99838911806 | 275909.88333485037 | s |
| CoA-Disulfide | C42H70N14O32P6S2 | 1532.21 | - | 1076444.0061872536 | 2187187.642887331 | 2709558.8916070377 | 1250381.9594576259 | 2050942.5853298972 | 1700419.4092349687 | 1630747.0806966228 | 1509654.6966195775 | 1160779.5250469698 | 3160461.7133087562 | s |
| CoA-Glutathione | C31H51N10O22P3S | 1072.18 | - | 241939.4014435809 | 540224.7703615515 | 675029.933854085 | 211965.9956822134 | 197320.52788006212 | 300168.1382285805 | 131971.11750061606 | 306018.5484079742 | 210968.64800997573 | 1093629.0706691726 | s |
| Crotonyl-CoA | C25H40N7O17P3S | 835.14 | - | 29782.417485284735 | 11000.560845604232 | 3876.9922554087343 | 15147.112807838843 | 16310.752871869594 | 17438.642774634554 | 23437.193286725185 | 604.1957798879497 | 6838.510366182126 | 36700.67006428231 | s |
| Dephospho-CoA | C21H35N7O13P2S | 687.15 | - | 98892.35191007104 | 80502.32522836667 | 38106.449423320635 | 57889.08644683183 | 48858.367763815935 | 48279.330252823864 | 55922.13579945242 | 58451.17172007944 | 40848.81479947315 | 71686.80876344474 | s |
| Glutaryl-CoA | C26H42N7O19P3S | 881.15 | 4 (3) | 52589.43065111015 | 28400.34546978611 | 19010.636007969806 | 52591.96374491311 | NA | NA | NA | NA | NA | NA | s |
| Isobutanoyl-CoA | C25H42N7O17P3S | 837.16 | 3 (2) | 483266.2852612862 | 784808.6042894373 | 395403.6272840284 | 260723.4276738144 | 275707.70989130076 | 243468.5438960725 | 1436178.9226366964 | 30563.389592151958 | 283816.3301372523 | 297636.7451276929 | s |
| Isovaleryl-CoA | C26H44N7O17P3S | 851.17 | 5 (2) | NA | NA | 1560.9022975579444 | 6003.08892869491 | 3317.8579537494697 | NA | 1557.50323625838 | 5806.3153982465665 | NA | NA | s |
| Malonyl-CoA | C24H38N7O19P3S | 853.12 | - | 4483.917945579617 | 12639.448147387133 | 4782.237515751687 | 30027.77441164916 | 43641.762733092546 | NA | 3776.523120129716 | 7337.539671982229 | 2742.8144506922877 | 26068.709062283917 | s |
| Methylmalonyl-CoA | C25H40N7O19P3S | 867.13 | 6 (2) | 60233.29093038709 | 40699.00240850728 | 85168.17431706112 | 92626.2132736282 | 114616.5993882142 | 49812.48652583433 | 32533.05144984113 | 35456.70478449433 | 70556.53839851254 | 96807.76254564639 | s |
| Pentanoyl-CoA | C26H44N7O17P3S | 851.17 | 5 (2) | 1677.9248010024767 | 2582.0611429339965 | 2558.843823051655 | 14509.707187506969 | 2848.9810098805197 | 6000.400607591369 | 9852.6596612139 | 6380.926676842506 | 3151.953872011539 | 9848.471501452868 | s |
| Phenylacetyl-CoA | C29H42N7O17P3S | 885.16 | - | 8838.96809279699 | 7594.556086457335 | 507282.78657812666 | 13337.855134136638 | 19635.216668537778 | NA | 1652.4652697581232 | 559006.9557489287 | 1220.7736922923368 | 5060.532139821526 | s |
| Propanoyl-CoA | C24H40N7O17P3S | 823.14 | - | 30432.875424259433 | 27285.574298340805 | 72728.32925004749 | 29481.253771787866 | 81449.64008504641 | 17429.191615834716 | 43676.089106067455 | 33568.725327743356 | 43994.26523870847 | 25323.390220288333 | s |
| Suberyl-CoA | C29H48N7O19P3S | 923.19 | 17 (2) | NA | NA | 853.6991668154748 | NA | NA | 1349.1826268118393 | NA | 2514.0560378516325 | NA | NA | s |
| Succinyl-CoA | C25H40N7O19P3S | 867.13 | 6 (2) | 293084.0789750154 | 207083.0827481025 | 304907.6451153489 | 348690.4415192262 | 393766.3353185459 | 257153.3770142253 | 227746.62223316598 | 236118.4409018198 | 203608.18899897797 | 671459.3435058631 | s |
| 2,3-Didehydroypimeloyl-CoA | C28H44N7O19P3S | 907.16 | 9 (5) | 23090.951567086613 | 4609.358833818495 | 1373.075210636034 | 9204.198402387452 | NA | NA | NA | NA | NA | NA | + |
| 2-Isocaprenoyl-CoA | C27H44N7O17P3S | 863.19 | - | NA | 1079.795967999192 | NA | NA | NA | NA | 7565.886369659783 | NA | NA | NA | + |
| 3-(3-Hydroxybutanoyloxy)butanoyl-CoA_1 | C29H48N7O20P3S | 939.19 | 7 (2) | 139675.2270228002 | 65517.478711872245 | 4970.731034314615 | 92640.56643508199 | 51664.27937333577 | 69445.12201203547 | 42764.991219215684 | 507.3962638472634 | 48989.24005268502 | 122962.86264339475 | + |
| 3-(3-Hydroxybutanoyloxy)butanoyl-CoA_2 | C29H48N7O20P3S | 939.18 | 7 (2) | 19877.435538736798 | 26870.96685182171 | 3542.3443525820217 | 14636.73038670795 | 24797.450883275007 | 47722.99856953733 | 14988.485590077187 | 369.6005412365647 | 61334.215690698125 | 63275.87759760754 | + |
| 3-Hydroxypimeloyl-CoA | C28H46N7O20P3S | 925.17 | - | 372607.87399953813 | 157463.65677814363 | 30332.20222449804 | 74131.59919907498 | NA | NA | NA | NA | NA | NA | + |
| 3-Oxopimeloyl-CoA | C28H44N7O20P3S | 923.16 | 2 (3) | 2755.9859454217153 | 1951.827807767076 | 678.4935438469656 | 711.3576529136781 | NA | 1673.8918003548342 | 1294.6678424820843 | NA | NA | NA | + |
| 6-Hydroxycyclohex-1-ene-1-carbonyl-CoA | C28H44N7O18P3S | 891.17 | 10 (4) | 73206.38592882274 | 26738.424196154712 | 6185.111609190411 | NA | NA | NA | NA | NA | NA | NA | + |
| 6-Oxocyclohex-1-ene-1-carbonyl-CoA | C28H42N7O18P3S | 889.15 | - | 61177.15798040519 | 42073.16064856739 | 17101.313786129154 | NA | NA | NA | NA | NA | NA | NA | + |
| Adipyl-CoA | C27H44N7O19P3S | 895.16 | 8 (2) | 8753.5084644606 | 12785.991202288697 | 15859.882564352207 | 7552.614833476772 | 2915.244158714937 | 51308.39088380991 | 92412.36567536653 | 8353.23810703233 | 3176.9567994512377 | 4043.4740691960283 | + |
| Cyclohex-1,5-diene-1-carbonyl-CoA | C28H42N7O17P3S | 873.16 | - | 52914.72780939987 | 11037.734666944125 | 5329.912849555474 | NA | NA | NA | NA | NA | NA | NA | + |
| Glutaconyl-CoA | C26H42N7O19P3S | 881.15 | 4 (3) | 3180.9394436977204 | 3093.9839366533215 | 2580.940894015916 | 4836.883641711843 | 2700.3033548843023 | 941.343284240714 | 454.9371664914185 | 998.2158960129902 | NA | NA | + |
| 4-Coumaroyl-CoA | C30H42N7O18P3S | 913.15 | - | NA | 2492.0683047600564 | NA | NA | NA | NA | 1875.1823447528882 | NA | NA | NA | + |
| Phenylglyoxylyl-CoA | C29H40N7O18P3S | 899.14 | - | NA | NA | 65909.66904383026 | NA | NA | NA | NA | 3631.0219512498948 | NA | NA | + |
| Pimeloyl-CoA | C28H46N7O19P3S | 909.18 | 11 (4) | 190707.54628426256 | 236900.908969714 | 87292.9367558448 | 186339.05137147979 | NA | NA | 1630.6922738106648 | NA | NA | NA | + |
| trans-2,3-Didehydroadipyl-CoA | C27H42N7O19P3S | 893.15 | 14 (3) | 42597.7166630983 | 25992.186922591 | 19205.8742168236 | NA | NA | 191592.187202686 | 130811.982839168 | 10677.7765986131 | NA | NA | o |
| 2,5-Dihydroxycyclohex-1-carbonyl-CoA | C28H46N7O19P3S | 909.18 | 11 (4) | NA | NA | NA | 160659.79064050963 | NA | NA | 4238.796817044015 | NA | NA | NA | o |
| 2,6-Dihydroxycyclohex-1-carbonyl-CoA | C28H46N7O19P3S | 909.18 | 11 (4) | 5238.790494511925 | 2345.8921029460225 | NA | 17722.36228714523 | NA | NA | NA | NA | NA | NA | o |
| 2-Oxepin-2(3H)-ylideneacetyl-CoA | C29H42N7O18P3S | 901.15 | 12 (3) | 2090.8958067950234 | 923.8227080892173 | 2574.6941873365413 | 1953.7905317278728 | 3264.2734674197613 | NA | NA | 4991.675149773964 | NA | NA | o |
| 2-Oxo-6-hydroxycyclohex-1-carbonyl-CoA | C28H44N7O19P3S | 907.16 | 9 (5) | 86746.33020055197 | 23252.18907355103 | 9807.649265576065 | 177035.39854562463 | NA | NA | NA | NA | NA | NA | o |
| cis-3,4-Didehydroadipyl-CoA | C27H42N7O19P3S | 893.15 | 14 (3) | 3258.48058623183 | 1354.51861614798 | 3043.20270143592 | NA | NA | 20141.0788530785 | 10289.2799149672 | 1640.79918311899 | NA | NA | o |
| 3,4-Didehydroadipyl-CoA semialdehyde | C27H42N7O18P3S | 877.15 | 15 (3) | NA | NA | NA | NA | NA | 16384.236853731207 | 18916.793402983043 | NA | NA | NA | o |
| 3,4-Didehydropimeloyl-CoA | C28H44N7O19P3S | 907.16 | 9 (5) | 4226.005219744446 | 1009.1821318305415 | 270.11722198087926 | 5589.168279782644 | NA | NA | NA | NA | NA | NA | o |
| 3-Hydroxy-2-methylbutanoyl-CoA | C26H44N7O18P3S | 867.17 | - | 2597.6696338096326 | 1933.1809106682972 | 54425.346582975704 | 25882.093233982345 | 21728.361964493506 | NA | 10267.027350147182 | 19722.508571273218 | 3929.02235830223 | 3302.9063747637715 | o |
| 3-Hydroxyadipyl-CoA 3,6-lactone | C27H42N7O19P3S | 893.15 | 14 (3) | 3119.109822123169 | NA | 9178.005182152565 | 945.789063108448 | NA | 14919.23242127047 | 8209.237457149371 | 4337.816573613023 | NA | NA | o |
| 3-Oxo-5,6-dehydrosuberyl-CoA | C29H44N7O20P3S | 935.16 | - | NA | NA | 4350.915230696042 | NA | NA | NA | NA | 1423.2280614712877 | NA | NA | o |
| 3-Oxo-5,6-dehydrosuberyl-CoA semialdehyde | C29H44N7O19P3S | 919.16 | 16 (2) | NA | NA | 12724.46982971881 | NA | NA | 14256.072809159365 | 1737.4733608233566 | 17718.017050096973 | NA | NA | o |
| 5-Hydroxycyclohex-2-ene-1-carbonyl-CoA | C28H44N7O18P3S | 891.17 | 10 (4) | NA | NA | NA | 109667.36589059484 | NA | NA | NA | NA | 810.961225097564 | NA | o |
| 6-Hydroxycyclohex-2-ene-1-carbonyl-CoA | C28H44N7O18P3S | 891.17 | 10 (4) | NA | 1360.5046769814567 | 1293.9926526380764 | 1061456.6014161697 | NA | NA | NA | 2305.748643131427 | 4162.5117629501865 | NA | o |
| 6-Hydroxycyclohex-2-ene-1-carbonyl-CoA-isomer | C28H44N7O18P3S | 891.17 | 10 (4) | NA | NA | NA | 6862.886362354251 | NA | NA | NA | NA | NA | NA | o |
| β-Alanyl-CoA | C24H41N8O17P3S | 838.15 | - | 1952.3056564438596 | 11812.215511023926 | 17997.954299674562 | 1323.934090265391 | 10846.611613440844 | 5223.499219252365 | 3119.823839522518 | 2191.2745017753296 | 2769.5196786912293 | 4608.62635695446 | o |
| Methylsuccinyl-CoA | C26H42N7O19P3S | 881.15 | 4 (3) | 1998.8147670617893 | 1844.7801040171887 | NA | 5034.195248426995 | 2259.1005785994 | 945.6381438534069 | 5674.563598826092 | NA | 1525.6189045321678 | 2317.0516598301006 | o |
| 4-Hydroxyphenylacetyl-CoA | C29H42N7O18P3S | 901.15 | 12 (3) | NA | NA | 30389.163136748302 | NA | NA | NA | NA | NA | NA | NA | o |
| Phenoxyacetyl-CoA-isomer | C29H42N7O18P3S | 901.15 | 12 (3) | NA | NA | 11041.85711004821 | NA | NA | NA | NA | NA | NA | NA | o |
| Unknown_?_890.21_861 | 889.2 | - | 11590.415930602703 | 48789.83710881021 | 29767.041307651518 | 4097.742567423242 | 109128.60025442987 | 21843.90142473127 | 6169.6289544667925 | 2066.3235058420637 | 4926.654934372506 | 26552.391305408535 | ||
| Unknown_?_908.11_601 | 907.1 | - | 13214.981994345053 | 19596.966702085214 | 45728.93180232323 | 17244.848253794167 | 44801.63999890616 | 25881.861722099842 | 23219.737508356957 | 7422.870570642999 | 32626.74083304636 | 14917.74399176049 | ||
| Unknown_?_924.15_1071 | C28H44N7O20P3S | 923.16 | 2 (3) | NA | NA | NA | 14787.930336333256 | NA | NA | NA | NA | NA | NA | |
| Unknown_C27H41N7O19P3S_893.15_812 | C27H42N7O19P3S | 893.15 | 14 (3) | 3351.25277538067 | 7024.67878655603 | 14018.7060057513 | NA | NA | 1247.72561818413 | 1691.35603528088 | 1002.72415670711 | 1211.61082322982 | NA | |
| Unknown_C27H42N7O19P3S_893.15_680 | C27H42N7O19P3S | 893.15 | 14 (3) | 3141.08438906688 | NA | 3367.70145026075 | NA | NA | 21070.1716542202 | 8238.30906273341 | 2067.70514888346 | NA | NA | |
| Unknown_C27H42N7O18P3S_878.16_864 | C27H42N7O18P3S | 877.15 | 15 (3) | 1183.871413622925 | 2195.7521512742896 | 1584.6756089434825 | 536.2350393562191 | 3098.401822916274 | 5440.756305559574 | 1585.210352112332 | NA | 3054.448955549273 | NA | |
| Unknown_C27H42N7O18P3S_878.16_983 | C27H42N7O18P3S | 877.15 | 15 (3) | NA | NA | NA | NA | NA | 9325.435974934064 | 13428.788801825594 | NA | NA | NA | |
| Unknown_C27H44N7O19P3S_896.17_1190 | C27H44N7O19P3S | 895.16 | 8 (2) | 13260.197676942144 | 35089.743998175625 | 10192.471044800024 | 18652.408431802643 | 14739.415196953752 | 29327.488174283397 | 35533.23887963214 | 624.8776338698237 | 39520.60632459242 | 36638.490047645406 | |
| Unknown_C28H44N7O19P3S_908.17_1253 | C28H44N7O19P3S | 907.16 | 9 (5) | 17045.538121088193 | 3876.5499819525676 | 5038.464140472216 | NA | NA | 180026.26218812785 | 79722.31134958862 | 4146.633864794937 | NA | NA | |
| Unknown_C28H44N7O19P3S_908.17_904 | C28H44N7O19P3S | 907.16 | 9 (5) | 54079.99096091808 | 22902.161682120142 | 4064.2984807397147 | NA | NA | NA | NA | 790.2657160519216 | NA | NA | |
| Unknown_C28H46N7O19P3S_910.19_594 | C28H46N7O19P3S | 909.18 | 11 (4) | 6022.686376317402 | 2359.063014257691 | 36167.45252943274 | 2327.021706945149 | NA | NA | NA | 482.4643568756694 | NA | 791.9668029785129 | |
| Unknown_C29H44N7O19P3S_920.17_869 | C29H44N7O19P3S | 919.16 | 16 (2) | NA | NA | 4754.581287534824 | NA | NA | NA | NA | 4114.621747137153 | NA | NA | |
| Unknown_C29H48N7O19P3S_924.20_911 | C29H48N7O19P3S | 923.19 | 17 (2) | NA | NA | NA | NA | NA | NA | 1403.5418151642264 | 58948.77770515683 | NA | NA | |
| a The relative intensity of each CoA-ester was normalized to the relative intensity of free coenzyme A in the respective sample. Coloring of relative intensities was realised by normalizing the highest intensity for each compound over all growth conditions to 100%. | ||||||||||||||
| b monoisotopic mass | ||||||||||||||
| c Reliability: s, standard existent; +, prediction based on a plausible biological context, also in other orgamisms, the exact mass, isotope pattern and retention time ; o, prediction based on the exact mass and the isotope pattern. unknown_sum formula_exact mass [M+H]_retention time [s] |
