metabolite_name B01 B02 B03 B05 B06 B07 B08 B09 B10 B11 B12 B14 B15 B16 D01 D02 D03 D04 D05 D06 D07 D08 D09 D10 D11 D12 D13 D14 2-hydroxybutyric acid -4.291787269 -5.960556484 -7.37580976 -5.050733293 -5.999947127 -5.609993306 -6.664762451 -5.311903669 -5.760213824 -4.998479368 -7.094877372 -5.843149015 -5.449306618 -5.036755076 -4.165527683 -7.193933663 -5.794194329 -6.476506231 -7.649934735 -7.721924827 -5.6489022 -6.089193224 -4.860101255 -6.566052037 -6.042578044 -5.843007114 -6.103902871 -5.882757412 2-ketocaproic acid -9.555766098 -9.442951992 -9.505383113 -10.10498044 -9.348091176 -9.721112261 -9.857213547 -9.763498617 -9.641556981 -8.671339869 -9.631635901 -9.82248855 -9.946175523 -9.453865865 -11.24230362 -9.926344092 -9.603739993 -9.54908833 -9.466449983 -9.684305608 -9.334464604 -9.512994312 -9.435550971 -9.26995078 -9.428656278 -9.320325229 -9.522510925 -9.436709763 2-ketoisocaproic acid -7.660550554 -7.996327111 -8.143495619 -8.007404623 -7.999711983 -7.73275498 -7.843729396 -8.078942299 -7.709137321 -11.41301303 -7.62404971 -7.60285828 -7.702567368 -7.138557983 -6.949429493 -7.916101031 -7.763223024 -7.43277112 -7.98327073 -7.928377169 -7.697230655 -7.20130282 -7.474618949 -7.703797781 -7.746675815 -7.395868042 -7.933236267 -7.431348329 2-ketoisocaproic acid 2 -8.399399574 -8.86843943 -9.432432014 -9.111640469 -8.837697351 -9.339080637 -9.364415438 -8.374541008 -9.000527482 -8.235205028 -9.155884579 -8.85423848 -8.526092973 -8.591349983 -8.121258881 -9.855880595 -9.124193332 -8.565615115 -9.217364925 -8.887799617 -8.21736484 -8.721606296 -8.900838741 -9.277651032 -9.799104338 -8.852534315 -9.712516518 -8.725362474 3-hydroxypyridine -8.752754247 -7.504229533 -9.042469844 -10.00464923 -7.427206222 -9.061180233 -8.183464792 -9.534165115 -8.320435553 -23.68645607 -8.162041874 -7.617265612 -7.622657147 -7.538378586 -21.40554194 -8.311446036 -7.503032041 -7.65980369 -7.850049093 -7.542041417 -7.685351 -7.599272076 -7.657306643 -7.256935867 -7.517485148 -7.476177475 -7.607917617 -7.488969179 3-indoleacetic acid -10.80256566 -10.31679194 -12.73090854 -14.02294118 -8.088130966 -12.91363499 -8.151201814 -13.40210543 -8.884184307 -11.42953034 -12.02869488 -9.422959068 -7.898037945 -8.070041458 -21.40554194 -10.50573969 -9.887793837 -10.96156173 -10.00887851 -9.417029562 -9.351554858 -8.661595589 -9.925290949 -9.468871597 -8.988235345 -9.885795382 -9.849889186 -8.851727506 alpha tocophereol -11.2011205 -9.890970613 -11.10781841 -12.49378005 -10.1919192 -10.32494964 -10.80971312 -10.39118543 -10.20459552 -11.04109575 -11.91821021 -9.981315715 -10.02405922 -9.788921623 -21.40554194 -10.7053026 -9.381874751 -10.63502411 -9.516286865 -10.74191448 -9.429950826 -9.61202884 -10.25981378 -9.806369629 -9.712410423 -10.13617912 -10.41961905 -10.52608553 arachidic acid -7.170294023 -6.747216923 -7.842756952 -8.8421406 -6.492505786 -8.081084909 -7.09710936 -8.361335969 -7.086403143 -7.557409766 -8.288726151 -6.547018242 -6.612825499 -6.781524805 -9.348408851 -7.33040369 -6.537600558 -7.067983341 -6.626065 -7.338816841 -6.350726427 -6.613665239 -6.742339267 -6.524158778 -6.60617075 -6.350312843 -6.424084775 -6.506330804 aspartic acid -10.62801592 -10.06301178 -14.33160798 -22.7815132 -11.18152901 -14.38733897 -10.0506801 -14.61233014 -12.00304996 -13.78837548 -14.60192734 -8.331205561 -8.592201367 -7.948657085 -21.40554194 -9.762569829 -9.645847674 -13.03368663 -10.45198453 -13.28815127 -8.799752939 -8.784169933 -8.070165447 -10.53674709 -10.78081912 -8.935966917 -9.060821473 -10.93944889 aspartic acid 2 -11.46446818 -8.240364247 -23.50445824 -22.7815132 -9.609518136 -23.56383678 -10.04198023 -23.59832516 -10.77585889 -23.68645607 -23.45513053 -8.65973918 -8.311055468 -8.138202453 -21.40554194 -11.37471841 -11.55673424 -11.13873453 -11.94619987 -14.95549254 -8.051123412 -7.463810663 -8.214179172 -8.442856927 -8.939718109 -9.708401743 -7.883545408 -9.358913308 benzoic acid -6.659515812 -6.388530034 -6.5020893 -7.113740243 -6.255553125 -6.553703192 -6.770907574 -6.742247411 -6.64699263 -6.456589553 -6.408774911 -6.493544047 -6.418968379 -6.3934532 -5.870480457 -6.898879331 -6.489509206 -6.739125672 -6.674285447 -6.649024272 -6.466570498 -6.521087104 -6.440566176 -6.456269087 -6.590709097 -6.421273278 -6.64106605 -6.426818895 cholesterol -2.387832625 -2.076334967 -2.444406208 -4.708588229 -1.195573036 -2.732261244 -1.930947954 -2.086042827 -2.000735849 -2.327426679 -2.957894597 -1.901566381 -1.606659289 -2.28387482 -7.409433056 -2.214107304 -1.588642692 -2.270731311 -1.494092613 -2.271579643 -1.357546627 -1.570031673 -1.637040416 -1.557993746 -1.400627792 -1.650326249 -1.675610645 -1.675338452 citric acid -8.619916303 -8.594889488 -23.50445824 -22.7815132 -7.457238831 -23.56383678 -6.63205805 -23.59832516 -10.77942209 -23.68645607 -23.45513053 -6.617843844 -5.813855377 -5.576662685 -21.40554194 -8.600811116 -6.9473556 -9.809217319 -7.790994656 -23.51653107 -5.567907386 -5.493254568 -6.482930136 -7.139033939 -7.700950495 -6.538468043 -6.256343818 -8.786158437 D-glucose 0.339088646 0.374395515 0.20321432 0.770641778 0.30954437 0.438121112 0.445644231 0.368867318 0.470746932 0.595609745 0.69366876 0.458290697 0.378511623 0.654225163 1.803383889 0.68350125 0.477701534 0.863062253 0.572989859 0.459431619 0.431049817 0.702456064 0.540568381 0.503238103 0 0.665015752 0.316473665 0.693939819 D-glucose 2 0.329307625 0.374395515 0.20321432 0.722945036 0.30954437 0.349584438 0.445644231 0.268703156 0.403632736 0.500613231 0.746966986 0.449130698 0.378511623 0.654225163 1.778739285 0.693993624 0.477701534 0.853663555 0.532347875 0.485426827 0.411813598 0.653268514 0.540568381 0.439912168 1.027221469 0.623436649 0.327361981 0.64842516 D-threitol -9.545032652 -8.566515951 -8.745749903 -9.516671423 -8.820575055 -9.690234069 -8.902413367 -9.146685813 -8.719348905 -8.796765319 -7.987833211 -9.071393837 -8.941281491 -8.250689573 -8.310934067 -9.42975922 -8.771113946 -9.05033595 -8.930931802 -8.482615582 -8.802550101 -8.677372564 -9.358023796 -8.824433387 -8.899024904 -8.956974406 -8.884689098 -8.995490959 DL-isoleucine -5.10170441 -5.088112735 -8.93793559 -16.12653641 -7.202894 -10.85276654 -5.886652159 -10.66738976 -6.369124245 -10.24375356 -9.952659192 -4.905412027 -4.950356865 -3.85213792 -9.454416442 -6.415102542 -5.530314581 -5.198833614 -5.459767412 -10.42351336 -5.204851958 -4.546471253 -4.461486036 -5.790601992 -5.677020753 -4.692519088 -7.197854308 -5.569639853 fructose -9.056452627 -7.780699778 -7.007950668 -8.50199475 -5.495943937 -8.809198728 -6.417497191 -8.661874012 -8.601424947 -8.743834358 -7.363381939 -7.374887384 -8.152446544 -7.71978572 -7.62992446 -7.994458755 -6.493322022 -6.050637042 -8.282332808 -6.583052483 -5.706434445 -8.069970183 -8.745696394 -7.877155951 -7.318523288 -8.020858997 -8.549928186 -7.449396533 fumaric acid -10.31204253 -9.787665763 -11.16198238 -22.7815132 -10.0190144 -10.55290942 -10.33386624 -10.45010139 -10.33490615 -10.52240694 -10.31554384 -9.778134394 -10.05698814 -9.366961446 -21.40554194 -10.39871245 -9.753775325 -9.789854273 -10.08613814 -10.27696372 -9.538643634 -9.66013207 -9.99150462 -9.833062686 -10.32191772 -9.967191273 -9.856934795 -10.1412819 galactitol (6TMS) -0.8625319 -0.861533544 -1.019991786 -0.50302716 -0.901156657 -0.908761858 -0.957846532 -0.940129807 -0.724808766 -0.673943886 -0.448907874 -0.797897571 -0.975233924 -0.482820979 0.31796111 -0.624209447 -0.872517295 -0.55204045 -0.81294258 -0.759579826 -0.930866216 -0.611658147 -0.729933882 -0.813952815 -0.0138058 -0.660846176 -1.041868773 -0.538102772 glucose 1,6-anhydro-beta (3TMS) -7.206942673 -7.207003597 -7.484147558 -7.583397408 -6.841454736 -7.585498129 -6.280186617 -7.366027162 -7.04548108 -7.166666884 -6.524114903 -7.047205737 -7.04850027 -7.009714527 -6.783783085 -7.631712332 -7.350581427 -7.652877711 -7.300100044 -7.608019293 -7.233108837 -7.478139614 -7.26704371 -6.905132032 -7.119745122 -7.084085982 -7.277497919 -7.069339134 glyceric acid -9.43894672 -9.435240899 -9.598855935 -10.64036688 -9.154766506 -9.216632757 -10.11798781 -9.609208334 -9.811889094 -9.797061436 -9.446797327 -8.724402484 -9.417655288 -8.728828512 -10.69347413 -9.142470367 -8.353082568 -8.785462324 -8.710903436 -8.982209947 -9.02991307 -9.158568018 -9.031230041 -9.619647534 -9.91303851 -9.483022498 -9.858470353 -10.1127747 glycerol -4.383261991 -4.527610664 -5.742302676 -4.19837239 -4.683215856 -3.702209 -4.727256744 -4.023533388 -5.292078304 -4.513836167 -4.348989608 -4.594483924 -3.885184758 -4.462702792 -3.034160902 -4.855342519 -4.285923288 -4.997596375 -4.940593644 -5.397203367 -4.889158769 -4.142599572 -3.676047048 -4.783441581 -5.007020694 -4.350746629 -4.239675655 -5.603411689 glycine -4.352131495 -4.285454457 -4.192925206 -4.545606958 -3.985601733 -4.517948104 -4.587482616 -4.599215618 -4.386433778 -4.212281563 -4.156963219 -4.190100209 -4.225411563 -4.385812088 -3.467941109 -4.454486629 -4.347086749 -4.561110247 -4.441488985 -4.382242887 -4.254014818 -4.395529747 -4.256056034 -4.279224565 -4.391449182 -4.037270764 -4.168407105 -4.10637115 glycolic acid -4.602629984 -4.759053161 -4.393408428 -4.167414481 -4.527050427 -4.737290159 -4.332674276 -4.886215008 -4.618467946 -4.547609082 -4.532186434 -4.674131403 -4.697953658 -4.363343274 -3.202163347 -4.154484395 -4.652133589 -3.89118917 -4.72793301 -4.537258564 -4.76010936 -4.765730127 -4.578002861 -4.611936021 -4.1269391 -4.295617134 -4.268032754 -4.186104451 heptadecanoic acid -5.2536471 -5.114767764 -6.285840137 -8.158606866 -4.844085541 -8.844246891 -5.41334185 -9.281774917 -5.335144004 -7.651653026 -11.61804469 -4.894759997 -4.945569812 -4.973020311 -13.14535064 -5.519125055 -4.991906976 -5.392805556 -5.050495306 -6.258836621 -4.848375684 -4.965227807 -5.012791286 -4.930092678 -5.058231118 -4.768491249 -4.777911611 -4.938975112 homoserine (4TMS) -6.598419193 -6.135883998 -6.215135447 -6.919881267 -6.002495924 -6.358471154 -6.351175844 -6.997495385 -6.509115743 -6.245989961 -6.571178288 -6.049398201 -5.937672476 -6.065649945 -6.25254298 -6.406830118 -5.868415291 -6.018531833 -5.841465721 -5.98792282 -5.733155046 -5.836156561 -6.21357189 -5.876744565 -6.185035254 -5.807575372 -5.950607216 -6.006262206 Isoleucine (1TMS) -4.737130342 -4.667768573 -13.04975488 -14.43389803 -7.16347846 -12.28628668 -5.232098825 -8.477945517 -5.580941468 -11.40998732 -13.86499076 -4.325763733 -4.154614781 -3.434607386 -14.49559967 -5.660016984 -5.244844602 -5.053339632 -5.19607155 -15.46026241 -4.440513501 -3.989813581 -3.958336774 -5.550507663 -5.57863973 -4.006457324 -5.850975699 -5.184050638 L-(-)-fucose -8.930074363 -8.594125787 -8.644923937 -9.384595407 -8.315084522 -8.826966646 -8.673771569 -8.617621025 -8.62149615 -8.486216452 -8.580115089 -8.529760143 -8.400414874 -8.251628507 -7.838114618 -9.211711187 -8.645776386 -8.959019908 -8.417103919 -8.39266348 -8.545853954 -8.386260052 -8.597108876 -8.615617186 -8.340654987 -8.276052753 -8.936620137 -8.375377887 L-(+) lactic acid -0.810321228 -0.493039299 -0.936601474 -7.475740707 -0.589706586 -0.872313686 -6.396144218 -0.716958169 -0.595102884 -0.295455884 -1.107857635 -0.012600037 0.038819249 -0.230297619 -6.189849317 -6.975629303 -0.534789188 -10.94221249 -0.881596778 -0.429198375 -0.311161681 -0.891587587 -0.617310415 -0.875392445 -0.095883363 -0.796418544 -0.818576719 -0.315263401 L-methionine -9.311817294 -8.322206829 -12.91700511 -22.7815132 -9.710037216 -12.38686333 -9.140934306 -23.59832516 -9.247194747 -13.65159797 -11.79983953 -8.218954847 -8.288222741 -6.937097173 -21.40554194 -13.43807989 -10.98259582 -23.01336476 -9.906015991 -10.57944052 -7.974663193 -7.895326259 -8.288980213 -9.528679779 -10.23663649 -8.632534374 -9.312606561 -9.50984356 L-pyroglutamic acid -4.530343456 -1.789131379 -10.7942547 -22.7815132 -2.779352127 -10.22182742 -2.825349632 -11.88688704 -3.922366578 -9.537746738 -10.60248964 -2.397586913 -1.788050374 -1.288702401 -21.40554194 -4.011043587 -4.109107326 -3.53569443 -4.681813854 -6.963182417 -0.845974456 -0.950403447 -1.759824909 -1.807737099 -2.424144075 -2.827378251 -1.437898658 -2.645688331 L-serine -5.770687765 -4.289620589 -10.36788151 -12.75565109 -4.129875538 -10.25535127 -6.059897892 -10.52473385 -5.059491338 -10.32087999 -10.3110985 -5.165122932 -4.103770741 -3.985510021 -11.66965985 -5.701713218 -5.729818212 -5.814833392 -6.245153959 -10.18810437 -3.74383386 -3.356440312 -3.999775272 -3.877787634 -3.975382153 -4.71099211 -4.343933387 -3.93106947 L-threonine -7.44981484 -6.509634033 -15.19283388 -22.7815132 -7.967713174 -11.6838397 -6.401214764 -11.9900782 -8.100579647 -11.25944893 -14.43373797 -6.387870546 -6.424135414 -5.423483603 -21.40554194 -6.121049693 -6.759405431 -5.69213247 -7.544953151 -16.15569013 -5.866028467 -5.858839864 -6.08943076 -6.753554666 -7.976312719 -6.19364278 -6.744009905 -7.441936428 L-threonine 2 -8.350312049 -8.266869861 -8.425297247 -9.339076344 -8.223053894 -8.309044724 -8.487658538 -8.350237489 -8.383164941 -8.277913034 -8.085269786 -8.250857808 -8.141838207 -7.975981482 -8.444902634 -8.727415664 -8.006194031 -8.252771628 -8.216257818 -8.231504963 -8.237033061 -8.174080444 -8.156358241 -8.320138758 -8.59104021 -7.930371834 -8.271455757 -8.541835788 lactose -23.48000519 -10.53443689 -12.4734677 -22.7815132 -11.65061701 -23.56383678 -10.53586883 -23.59832516 -10.18967963 -15.03865266 -23.45513053 -8.575335271 -8.652538961 -12.89473379 -21.40554194 -14.38697914 -13.51868735 -14.10867144 -10.45337358 -11.73281251 -12.42080581 -12.12024351 -13.45691867 -13.06089722 -11.26622791 -12.6197364 -10.45847494 -12.52205679 lauric acid -7.688464787 -7.998424027 -7.84748124 -8.575119972 -7.863596204 -7.642977577 -8.323696884 -8.060117128 -8.057365621 -7.382458479 -8.105201777 -7.764403258 -7.485844734 -8.003982752 -8.186308973 -8.37894183 -7.488464534 -8.159708709 -7.920186218 -7.607581455 -7.999172543 -7.750562047 -7.777244674 -7.358461691 -7.811447665 -7.870958437 -7.623706731 -7.964476767 linoleic acid -7.276202597 -8.056281749 -23.50445824 -22.7815132 -8.81017342 -9.28680807 -9.350140866 -10.80126313 -7.513928651 -9.960488106 -23.45513053 -8.510429444 -6.184942604 -8.188869149 -21.40554194 -8.623477955 -8.243685211 -10.2619592 -8.802830711 -23.51653107 -8.369498246 -7.602688155 -5.905392545 -6.442555087 -8.982597212 -7.673497046 -6.085390769 -9.533915365 maltose -11.17276368 -10.45659274 -11.6730825 -22.7815132 -10.54055343 -23.56383678 -9.346143633 -23.59832516 -9.446687807 -11.59099608 -23.45513053 -9.252143547 -10.5937233 -9.096463648 -21.40554194 -9.849046737 -9.601366851 -10.70431139 -9.894242851 -9.995306074 -9.693358981 -10.12583818 -10.17527625 -9.783700031 -9.26834765 -9.582819484 -11.0012767 -10.07325895 methyl oleate -7.252013096 -7.209448086 -8.626386723 -10.7979349 -6.778403616 -5.178017346 -7.527544189 -6.206719903 -7.36886022 -6.075517755 -8.70123741 -6.860637084 -7.121298562 -7.086692572 -6.421071857 -7.556588681 -7.170414662 -7.446012609 -7.218350188 -9.626240189 -6.978850557 -7.145245842 -6.977932781 -7.037842827 -7.077953611 -6.77953787 -6.796795221 -6.885068643 methyl stearate -3.96626719 -4.044488799 -3.96018936 -4.57909328 -3.90230107 -4.221392468 -4.395564112 -4.361597593 -4.190298792 -4.041135036 -3.97648077 -3.957828121 -4.152490253 -3.979842897 -3.435752979 -4.475084576 -3.980851935 -4.115896239 -4.067463183 -3.869764602 -4.053339926 -4.101385607 -3.835871116 -4.198124651 -3.894167675 -3.762737841 -3.883899438 -3.728515551 myo-innositol -6.159792552 -6.417644541 -5.935100273 -6.773109967 -5.946921894 -6.424186514 -6.300635485 -6.096292106 -5.092130334 -5.987613744 -4.927840619 -5.169453781 -5.314353145 -4.834542965 -5.506813738 -5.918331327 -5.795098436 -5.772862221 -5.654242139 -5.719780381 -5.520898367 -4.885600699 -6.118553558 -5.947860053 -6.101661829 -5.666259086 -6.21097643 -5.976095891 myristic acid -2.213650417 -3.147153586 -2.630237797 -2.640814466 -2.70194732 -2.045137051 -2.940594089 -2.159666793 -2.794278455 -1.656106844 -1.740616674 -2.055189259 -2.431470082 -1.68484546 -1.437319535 -2.579659866 -2.360904449 -1.59091702 -1.770301647 -1.410257922 -2.323537855 -2.751106632 -2.53034207 -2.464484306 -2.882601315 -1.864501809 -2.81155751 -2.164163093 octadecane -6.213541634 -6.094448048 -6.069925296 -6.171289996 -5.792933704 -6.161237704 -6.371722217 -6.400112274 -6.268141788 -5.939823009 -5.824949447 -5.875359397 -5.946853976 -5.990798429 -5.432156006 -6.323713978 -5.916822944 -5.961023848 -5.974129206 -5.935086989 -5.897726959 -6.069394411 -6.013352441 -5.974196781 -6.002805236 -5.727938794 -5.789207094 -5.823107642 oleic acid -4.564360356 -5.2065076 -14.97467203 -14.08925375 -5.603720282 -9.246579642 -5.914444926 -11.84333831 -5.304672109 -9.658538847 -9.256379327 -5.411943533 -3.669370596 -5.601902596 -9.757506193 -6.070626184 -5.432335047 -7.228784612 -6.598178704 -14.1646413 -5.330369321 -4.774296286 -3.195898367 -4.033831195 -5.780169157 -5.077739217 -3.469553646 -6.19268317 p-cresol -9.020064547 -7.05568717 -6.18567714 -22.7815132 -8.519629872 -7.951870542 -6.469264234 -5.635149665 -6.755790662 -7.140601093 -5.351097483 -5.194095254 -7.457066615 -6.848476207 -21.40554194 -7.635130906 -8.064386553 -8.739783311 -8.098723333 -6.049277385 -7.596780277 -5.659672538 -8.936225387 -8.398625317 -6.450665395 -7.358692554 -7.191225946 -6.366171863 palmitic acid -9.877960561 -10.2108485 -9.034915622 -10.60435345 -9.957688492 -9.321394303 -9.61482353 -9.60266664 -6.973349837 -10.34913941 -9.718530935 -10.27364187 -10.33870097 -10.31187219 -12.89273986 -10.09643445 -10.20783905 -9.229064253 -10.41394814 -9.671609584 -9.889755438 -10.19478291 -10.03907129 -10.22432094 -10.04439743 -9.874601384 -10.0038493 -9.975519019 palmitic acid 2 -1.086277482 -1.057189844 -1.047558673 -1.445721611 -0.900425921 -1.061528673 -1.231818485 -1.385452708 -1.246172058 -0.912409629 -1.201135352 -0.850551734 -0.903573263 -1.027775013 -15.31455707 -1.262433426 -0.932926193 -0.986201859 -1.104267442 -0.992450926 -0.949558255 -0.997042361 -0.877338846 -0.898929246 -0.971956834 -0.782579676 -0.724717173 -0.858053096 palmitoleic acid -9.813923248 -9.503928838 -23.50445824 -22.7815132 -11.33577747 -8.695271257 -11.64208217 -10.36151164 -11.63495761 -8.977228449 -23.45513053 -10.59274326 -7.901488047 -10.96329011 -21.40554194 -11.75763012 -10.48894456 -11.83008483 -12.26760299 -13.87531219 -9.899829219 -9.291461697 -8.399163938 -9.09459615 -10.93109848 -10.52138043 -8.570022508 -11.47552346 phenylalanine (2TMS) -9.987440944 -6.899449482 -23.50445824 -22.7815132 -8.007710363 -13.63620977 -11.19060166 -12.20927414 -8.291114389 -13.11438213 -11.46079654 -7.539284283 -7.660124376 -6.453881829 -21.40554194 -13.09991209 -12.47036072 -12.08844465 -10.91515992 -14.01060561 -6.524565236 -6.515475195 -7.254855554 -7.524509829 -6.881024278 -9.765391913 -7.251811933 -7.499984602 phosphoric acid -1.975837464 -2.076767132 -3.455797093 -3.27015393 -2.268611162 -1.936360343 -1.281700572 -2.3772886 -2.829389736 -2.946585659 -0.838920257 -1.458758414 -1.148841957 -1.326264168 0.832168103 -2.634153536 -1.682777742 -2.033498617 -1.849880364 -2.699774729 -1.08559293 -0.834629321 -1.258430173 -2.08900418 -2.435253467 -0.996961325 -1.755673083 -2.55258023 stearic acid -0.837045243 -0.70522951 -0.82218563 -2.137125257 -0.433993469 -0.833395879 -0.822270963 -1.335900792 -0.90259603 -0.659705206 -1.380019312 -0.452818696 -0.513037427 -0.575700981 -5.003871081 -0.748510828 -0.464936078 -0.460034758 -0.580865169 -0.673920805 -0.461645422 -0.528953327 -0.582109443 -0.499923888 -0.590705745 -0.375189143 -0.341082613 -0.414467681 succinic acid -9.18022336 -8.819254566 -8.954137711 -8.687437166 -8.758875558 -8.432407424 -9.383651434 -9.253283129 -9.20529274 -9.035348867 -8.20113646 -8.130686953 -8.178945403 -9.035326751 -8.540017049 -9.62215321 -8.986134989 -9.236077593 -8.205189591 -8.279742131 -8.899372139 -9.006810714 -8.972197526 -8.833443202 -8.298363135 -8.863313181 -8.061848885 -8.87184157 tryptophan (2TMS) -9.073755005 -5.722126486 -23.50445824 -22.7815132 -7.477905947 -14.04231172 -6.032078712 -23.59832516 -7.299839566 -23.68645607 -23.45513053 -5.355193596 -5.176556313 -4.182025372 -21.40554194 -9.748328924 -6.489191825 -23.01336476 -9.141150057 -23.51653107 -4.015364197 -3.833166691 -4.591952292 -5.342216124 -5.107751647 -5.363701863 -5.069315927 -5.392712867 Unknown -7.494777849 -6.377884839 -9.045354542 -10.29552746 -7.36253335 -8.837263105 -7.425427976 -10.95440067 -7.543705794 -8.942032149 -9.620240791 -7.567077259 -7.597181506 -7.773468766 -12.6368134 -7.755878598 -7.46428347 -7.446664344 -7.714208151 -8.070025076 -6.755600009 -7.698352542 -7.211860455 -6.438808629 -6.340477052 -7.493104494 -6.753166789 -6.458621902 Unknown 1,2-diol -7.868959642 -7.237254418 -8.948353986 -22.7815132 -6.744113391 -9.693980797 -7.153414274 -10.57134602 -7.327993147 -8.835104255 -11.4547875 -6.76835919 -6.706744675 -6.981386035 -21.40554194 -7.480131186 -6.368081588 -7.731899413 -6.416391072 -8.143915593 -5.424869712 -6.439042782 -6.555564076 -5.930482455 -6.309247599 -6.469012181 -6.440717693 -6.895616561 Unknown alpha aminoacid -8.501196884 -6.169942314 -10.73179293 -8.627433239 -9.3610625 -7.527801008 -7.082195698 -8.969315253 -8.326730097 -9.049829752 -10.04560567 -6.691045532 -6.057696312 -6.413140129 -6.948633145 -7.695636618 -6.812253182 -7.400046356 -7.5928094 -10.35678254 -5.660977318 -6.381020715 -6.076787825 -6.278431425 -6.842319409 -6.551284241 -6.644127061 -7.341023457 Unknown carboxilic acid -8.436380615 -8.320211134 -8.231641859 -8.678578733 -7.833922436 -8.43633247 -8.192951076 -8.620566297 -8.173089913 -8.092954358 -7.94377998 -7.944857454 -7.964847165 -8.167907548 -8.662807045 -8.365296547 -7.959955856 -8.065674409 -7.983603859 -7.888166131 -7.832914009 -8.008158693 -8.058940556 -7.93329027 -7.923170629 -7.829077358 -8.014076507 -7.995292316 Unknown carboxilic acid 2 -4.892812221 -4.530494317 -3.729533835 -14.06403075 -4.50187097 -5.82589433 -14.30676964 -3.698288889 -4.965723227 -3.92368946 -4.777149086 -4.38194763 -4.01644928 -4.853323755 -10.66268686 -13.38033225 -4.839759773 -12.09983803 -4.81612382 -4.723761742 -4.725368749 -4.81586021 -4.73868071 -4.373155915 -4.063190841 -4.748484042 -3.880756745 -4.068620688 Unknown carboxilic acid derivative -13.36494203 -9.758722083 -23.50445824 -22.7815132 -9.349337307 -23.56383678 -23.08285948 -23.59832516 -12.99125382 -23.68645607 -23.45513053 -12.19205679 -11.12852064 -8.660006043 -21.40554194 -23.02417131 -23.35110746 -23.01336476 -23.52850371 -23.51653107 -8.851209034 -10.8342051 -9.531171341 -9.305804147 -10.69096961 -23.40405634 -9.792089614 -10.60879449 Unknown carboxilic acid derivative 2 -4.791963927 -4.68415403 -12.15604875 -12.03287503 -6.336773465 -8.080342804 -5.234584372 -8.232927811 -6.421222961 -10.64828571 -11.44024003 -4.327812727 -4.209300258 -3.449023784 -12.919505 -5.67598347 -5.586677711 -5.084295373 -5.177654287 -12.48356931 -4.62340066 -3.990485315 -3.997360448 -5.565400208 -5.584897869 -4.015048552 -6.36362146 -5.194050013 Unknown lactone -9.558917406 -9.137631906 -10.36871978 -22.7815132 -8.88711957 -9.424950658 -9.512040816 -9.950068706 -9.495737558 -9.986436912 -11.20851698 -9.072708463 -8.389339104 -9.046170361 -21.40554194 -10.01840906 -8.341168652 -9.843187906 -9.102740999 -10.04220404 -8.85583158 -9.16359182 -8.663916267 -9.053626981 -8.949419054 -8.292445856 -8.61711732 -9.097695342 Unknown metabolite -1.687544921 -1.431189945 -1.500465515 -1.83997121 -1.290843312 -1.544397064 -1.666977966 -1.73116333 -1.668778864 -1.376506005 -1.317151282 -1.384838887 -1.427242947 -1.429857544 -0.802123865 -1.756905689 -1.297066607 -1.538062767 -1.346096324 -1.447015089 -1.288469852 -1.402581078 -1.470851628 -1.384799247 -1.494757122 -1.192441592 -1.343502075 -1.322142795 Unknown metabolite 2 -6.492193835 -6.014262109 -6.103037026 -6.436919768 -5.753566155 -6.188710786 -6.058899427 -7.104269786 -6.158245995 -5.379880332 -5.705472528 -5.486550911 -5.721976053 -6.00107206 -5.27672695 -6.232607754 -5.533070216 -5.811196926 -5.772314234 -6.111492679 -5.274488422 -6.019193771 -6.181963835 -5.582395534 -5.878898637 -5.771271249 -6.717457113 -5.897256818 Unknown primary alcohol -23.48000519 -13.49668061 -23.50445824 -22.7815132 -12.33751581 -23.56383678 -13.99268644 -23.59832516 -11.69897201 -13.99207537 -12.19920734 -13.05313429 -8.762590533 -11.71264412 -21.40554194 -23.02417131 -12.11582437 -23.01336476 -12.77935078 -23.51653107 -13.77012208 -11.71865927 -14.55608486 -12.66235324 -12.09742683 -13.57459474 -14.2532011 -23.24661753 Unknown sugar -5.129000424 -7.202662136 -5.178359283 -5.007161095 -6.553607265 -4.606630427 -5.216764446 -4.791865849 -5.863295436 -4.41311735 -4.105283047 -5.527838087 -6.1851325 -5.463989639 -3.952598543 -4.819541421 -4.447093263 -3.897933436 -3.942982353 -3.912222357 -6.392155489 -6.645751299 -6.542733026 -6.375722828 -6.32923092 -4.726152301 -6.813764995 -5.982145611 Unknown sugar 2 -9.079978341 -7.928514335 -6.679483343 -8.645657249 -5.038204641 -9.167967987 -5.956131821 -9.205068789 -8.361500354 -8.841033158 -7.269534364 -6.998208097 -8.267792565 -7.623771715 -7.544849698 -7.749344748 -6.357795315 -5.995390674 -8.370406884 -6.561152465 -5.707984976 -8.022551362 -9.033810415 -7.787906139 -7.045084651 -7.862960331 -8.432512918 -6.994072023 urea -6.461194312 -0.756681842 -6.963205349 -7.452392409 0.2793824 -7.459033304 -7.174936779 -7.235584241 -0.655629009 -7.026111919 -7.261528936 -1.915137326 -1.118050963 -0.4933909 -6.515361754 -7.714480384 -7.063756341 -7.773291603 -7.180784774 -7.467782825 0.567684509 0.702456064 -0.747402023 0.572362464 0.533681996 -6.379598395 -0.189754497 0.620410784 uric acid -23.48000519 -7.988393428 -23.50445824 -22.7815132 -8.863218601 -11.50714658 -13.26905505 -12.55593116 -14.51797742 -14.66967285 -23.45513053 -14.76849939 -8.713001481 -6.046847556 -21.40554194 -12.25311273 -11.12988619 -13.14776726 -14.93423846 -23.51653107 -6.832124916 -7.647691507 -7.454604252 -7.814723736 -8.534692174 -11.13139652 -6.969309069 -7.974526163 metabolite_name HMDB PubChem ChEBI KEGG METLIN 2-hydroxybutyric acid HMDB0000008 11266 1148 C05984 3783 2-ketocaproic acid HMDB0001864 159664 17308 C00902 4144 2-ketoisocaproic acid HMDB0000695 70 48430 C00233 5663 2-ketoisocaproic acid 2 HMDB0000695 70 48430 C00233 5663 3-hydroxypyridine NA 7971 NA NA NA 3-indoleacetic acid HMDB0000197 802 16411 C00954 5211 alpha tocophereol NA 1742129 NA NA NA arachidic acid HMDB0002212 10467 28822 C06425 401 aspartic acid HMDB0000191 5960 17053 C00049 5206 aspartic acid 2 HMDB0000191 5960 17053 C00049 5206 benzoic acid HMDB0001870 243 30746 C00539 1297 cholesterol HMDB0000067 5997 1307929 C00187 163 citric acid HMDB0000094 311 30769 C00158 124 D-glucose HMDB0000122 5793 4167 C00221 133 D-glucose 2 HMDB0000122 5793 4167 C00221 133 D-threitol HMDB0004136 169019 48300 C16884 140 DL-isoleucine HMDB0000172 6306 17191 C00407 5193 fructose HMDB0000660 439709 28645 C02336 135 fumaric acid HMDB0000134 444972 18012 C00122 3242 galactitol (6TMS) HMDB0000107 11850 16813 C01697 5148 glucose 1,6-anhydro-beta (3TMS) NA 91753463 NA NA NA glyceric acid HMDB0000139 439194 32398 C00258 280 glycerol HMDB0000131 753 17754 C00116 105 glycine HMDB0000123 750 15428 C00037 20 glycolic acid HMDB0000115 757 17497 C03547 3219 heptadecanoic acid HMDB0002259 10465 32365 NA 6578 homoserine (4TMS) HMDB0000719 12647 15699 C00263 5687 Isoleucine (1TMS) HMDB0000172 6306 17191 C00407 5193 L-(-)-fucose HMDB0000174 25310 62346 C01019 5812 L-(+) lactic acid HMDB0000190 107689 422 C00186 5205 L-methionine HMDB0000696 6137 16643 C00073 5664 L-pyroglutamic acid HMDB0000267 7405 18183 C01879 3251 L-serine HMDB0000187 5951 17115 C00065 5203 L-threonine HMDB0000167 6288 16857 C00188 32 L-threonine 2 HMDB0000167 6288 16857 C00188 32 lactose HMDB0041627 6134 36218 C01970 NA lauric acid HMDB0000638 3893 30805 C02679 5611 linoleic acid HMDB0000673 5280450 17351 C01595 191 maltose HMDB0037138 439341 18167 C00897 NA methyl oleate NA 5364509 27542 NA NA methyl stearate HMDB0034154 8201 NA NA NA myo-innositol NA 892 NA NA NA myristic acid HMDB0000806 11005 28875 C06424 196 octadecane HMDB0033721 11635 32926 NA NA oleic acid HMDB0000207 445639 16196 C00712 190 p-cresol HMDB0001858 2879 17847 C01468 4236 palmitic acid HMDB0000220 985 15756 C00249 187 palmitic acid 2 HMDB0000220 985 15756 C00249 187 palmitoleic acid HMDB0003229 5312427 28716 C08362 188 phenylalanine (2TMS) HMDB0000159 6140 17295 C00079 28 phosphoric acid HMDB0002142 57424078 26078 C00009 NA stearic acid HMDB0000827 5281 28842 C01530 189 succinic acid HMDB0000254 1110 15741 C00042 114 tryptophan (2TMS) HMDB0000929 6305 16828 C00078 5879 urea HMDB0000294 1176 16199 C00086 6 uric acid HMDB0000289 1175 17775 C00366 88 Unknown NA NA NA NA NA Unknown 1,2-diol NA NA NA NA NA Unknown alpha aminoacid NA NA NA NA NA Unknown carboxilic acid NA NA NA NA NA Unknown carboxilic acid 2 NA NA NA NA NA Unknown carboxilic acid derivative NA NA NA NA NA Unknown carboxilic acid derivative 2 NA NA NA NA NA Unknown lactone NA NA NA NA NA Unknown metabolite NA NA NA NA NA Unknown metabolite 2 NA NA NA NA NA Unknown primary alcohol NA NA NA NA NA Unknown sugar NA NA NA NA NA Unknown sugar 2 NA NA NA NA NA