CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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6,994,316 | Methionine sulfone zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone. | -0.46390352 -0.16901144 0.89857507 -2.132441 -0.34496206 -5.1683393 -0.6111469 2.4849465 -0.9630156 1.9653366 4.362779 -4.3079076 -1.2213445 -0.5125764 -0.39324495 -3.5955718 -3.293672 -0.20954609 -2.9097667 1.3360062 -6.066514 -2.95522 -3.196189 -3.6786082 -0.19776617 1.5262988 1.449314 1.5426052 -2.7412426 -2.4908476... |
64,142 | Nelfinavir mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+). | 4.165135 8.49762 -2.5659852 -8.459172 -2.318174 -12.376206 -10.489684 5.7111125 -7.0051184 5.9935226 12.675035 -8.989133 -0.75989974 10.465701 4.510159 -2.936427 11.261436 0.6122389 -15.800548 10.501779 -12.154647 -4.523941 -6.23464 -12.7379265 -5.4831696 -1.5466084 4.0285106 17.28588 -6.850705 -7.9156437 0.5917882 -0.... |
101,416,498 | Tripfordine C is a sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. | -1.7799945 9.011855 -3.108561 -6.3720155 -10.792957 -17.553852 -7.4023185 -0.14343265 11.164398 8.833228 10.162938 -3.5208805 -1.5432918 11.941337 4.794999 -3.87272 14.885572 -3.049879 -27.17245 5.7871423 0.5922266 -21.028774 -12.048425 -1.0150931 -11.429276 -5.6119733 1.4271209 20.193594 1.7325637 -13.039704 5.761993 ... |
441,118 | 2,3-dihydroxy-DDT is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT. | -2.4445934 5.8490896 -3.3782456 -2.2595909 1.3994504 -5.46084 -8.116683 -0.10978287 -4.0757403 -0.5699543 9.1786175 -4.958173 1.07048 5.418894 2.5944016 3.2563386 3.3955543 1.4944949 -14.16262 4.915287 -7.704899 -4.717745 3.1055903 -5.7022085 -0.5862979 -0.09824289 -2.640758 9.757485 0.66671443 -3.044719 -3.5665548 -3.... |
20,151,193 | Oxalurate is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid. | 0.22812432 1.7335967 -0.40684727 -2.2595966 -1.6117558 -4.4258323 -0.37085018 1.8671184 -1.4440601 2.3371716 1.7256904 -2.0471065 1.0922842 -4.558521 -1.5670068 -2.8809943 0.16309306 -0.9943387 -2.822851 1.7727772 -1.9090388 -2.9371486 -1.5266836 -3.243284 -0.82223725 0.2999789 2.7744548 1.9718288 -2.158859 -3.1280327 ... |
6,207 | Ethylene glycol bis(2-aminoethyl)tetraacetic acid is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether. | -1.7921364 2.8281412 -1.1659511 -4.131795 0.2411561 -4.525159 0.8833101 4.553166 -4.367667 4.3437796 0.89944947 -6.1622066 -1.0870476 -3.629669 -0.36111194 -4.9813056 3.26145 -0.39284477 -9.726516 4.7929983 -4.2611876 -5.1717443 -2.7470403 -12.6322365 -1.6638889 6.7901864 1.1209198 8.6301155 -3.3903055 -9.092888 -2.581... |
6,030 | Uridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-mono... | -0.4329567 8.198854 -0.6565437 1.3504837 1.5568384 -12.218231 0.108731344 5.060613 7.0441184 1.6055106 2.7373328 -6.1666064 -2.942262 9.492815 0.91241986 -2.055505 3.0619593 -0.6426358 -15.468794 7.80823 -5.671135 -7.33968 -7.933815 -3.1692533 -5.7010446 -0.059849456 -0.8910721 4.6144323 -1.1376027 -5.430572 -0.5906065... |
11,966,193 | (R)-3-hydroxyoctanoyl-CoA is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a con... | 5.8120856 21.584162 4.0335283 -6.73379 7.617823 -25.579525 -2.7843235 15.570259 4.716931 13.260376 14.971449 -15.918608 -1.8239363 8.5548115 5.5091734 -8.104565 7.116079 -1.0267226 -34.69597 15.001046 -20.96441 -19.039171 -18.315624 -17.515293 -16.559874 6.901352 4.624608 18.354158 -7.819431 -14.9783325 0.37730503 -0.8... |
440,390 | 2,3-diketogulonic acid is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conju... | -0.8468381 4.3333697 1.1141435 -2.5317595 -4.2471805 -6.4814963 -1.072608 1.5043483 -1.228271 1.3973646 2.2892509 -4.171289 -0.16137297 -1.5023468 -1.1895541 -0.9782845 0.13897021 -1.1050801 -7.306964 3.3695784 -3.514148 -4.7804003 -1.3514578 -4.620949 -2.477676 0.8761814 2.1895366 2.6310983 -1.9986466 -4.8026857 -0.73... |
76,963,410 | (R)-fenticonazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate. | -3.273175 12.956937 -2.0691335 -6.604588 6.081638 -13.125784 -18.986021 4.3727717 -7.085136 2.932235 13.032065 -10.119291 1.6457313 9.954738 4.761595 0.20805857 -0.6640452 3.263729 -16.036865 8.038722 -11.2644615 -2.1387105 -2.9131258 -11.655856 -1.8073536 1.467746 -4.559412 12.568161 -3.357371 -8.7299795 -3.5617828 -5... |
8,405 | Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines. | -2.2973723 2.674088 -1.4081585 -1.4302644 1.7446954 -3.878474 -5.336194 2.3236632 -2.8958375 2.0118594 2.445126 -2.4247725 1.3130492 3.1652324 2.8510952 -1.0950993 0.035862654 1.1948655 -4.513944 1.7035382 -3.1806414 0.4080844 1.0199265 -2.6023097 0.6193881 -0.52448916 -1.9502147 3.5990274 -1.6793218 -2.745244 -0.65129... |
50,909,799 | Achromobactin is a citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has a role as a siderophore. It is a conjugate base of an achromobactin free acid. | 5.177055 7.992396 2.757883 -7.567229 -9.912196 -12.447271 -2.0900545 6.5037227 0.84930384 10.369961 8.598736 -7.217751 -0.061506808 0.050343856 -3.5670466 -5.549691 9.740576 0.95398915 -9.229223 7.2013793 -11.661032 -11.355059 -10.41752 -10.441159 -6.7914166 2.7041435 5.4803314 13.338735 -7.346612 -10.76615 -5.220775 -... |
91,828,197 | UK 63598 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide. | -10.313157 8.0182 -17.579168 -1.23054 -6.849424 -18.715609 -11.9391575 3.1480396 2.0722916 10.247618 10.9748 -20.501019 -4.7847657 24.668344 3.2523792 -2.0516872 18.336193 4.537168 -30.515358 15.461586 -12.520879 -18.213474 -13.795414 -9.977372 -5.9031086 -3.1767883 -2.8250132 22.37872 -4.8610406 -18.096756 4.388499 -1... |
145,712,526 | (S)-3-(indol-3-ylmethyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine. | -0.89055866 6.101003 -3.675017 -0.04385484 0.37679666 -3.33441 -5.649557 2.2252212 -2.7980728 1.2757506 2.2435565 -4.6868033 1.3132439 7.4906664 2.0024722 -0.4171552 4.048389 3.4386559 -6.276052 4.1301503 -3.8900082 -0.0026115775 -3.1750956 -4.6133103 -1.6836792 -0.6104809 -0.88707453 7.184717 -3.0099258 -2.7950153 -1.... |
5,280,711 | 13,14-dihydro-15-oxo-prostaglandin E2 is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. It derives from a prostaglandin E2. It is a conjugate acid of a 13,14-dihydro-15-oxo-prostaglandin E2(1-). | 2.3128226 5.7953734 -0.8885419 -3.6924179 -1.2271956 -5.2227535 -3.3257325 3.4469955 -3.2671711 5.4401083 4.535242 -6.324667 -0.41646263 1.6243241 -0.9400013 -2.6346972 4.8186493 3.0012922 -10.009346 2.4126468 -3.6433637 -7.3014317 -2.3192437 -8.519727 -3.146501 6.6526 2.4837918 10.707835 -2.850325 -6.0948133 -0.845805... |
1,502,076 | (3R)-3-amino-4-hydroxybutanoic acid is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid. | -0.5715268 2.3006766 -0.17900851 -2.1537464 -0.14786492 -3.5330026 -0.25694084 0.9003016 -1.2700002 1.0322458 0.6903159 -3.4001606 -0.96244574 -0.55777943 -0.9046567 -1.0078772 0.2268027 -0.84769493 -4.5322146 2.6212406 -1.8608071 -2.600205 -1.1654624 -2.4457242 -0.43657494 0.64649546 0.63011664 1.4730396 -0.8050063 -2... |
72,193,766 | (2E,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoy... | 8.662727 24.229042 5.7223697 -10.6398735 6.618325 -27.123568 -6.6083484 16.80189 -0.24507734 17.40775 22.60619 -17.709105 3.1082664 8.819349 6.7468953 -10.414712 10.185675 4.398557 -39.958725 14.810515 -19.69628 -18.004385 -17.786089 -24.013683 -19.457342 11.192637 5.605254 26.021276 -11.118979 -17.60563 0.3989848 -2.8... |
49,852,350 | N,N-dihydroxy-L-isoleucine is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a N,N-dihydroxy-alpha-amino acid and a L-isoleucine derivative. It is a conjugate acid of a N,N-dihydroxy-L-isoleucinate. | -0.7850919 1.3349174 -0.76506054 -1.4859488 -1.7666378 -3.7284083 0.22132511 0.08415187 -3.9298155 2.3622541 2.3525734 -4.769424 1.2117537 0.055513546 0.3936287 -1.0479128 -0.45072493 -1.2735991 -4.7432985 2.276404 -4.1700788 -2.8528976 -0.6355273 -3.657319 -1.7015457 2.1778646 0.099407315 3.3239615 -0.38245833 -3.4129... |
91,857,854 | Alpha-D-Glcp-(1->3)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose. | -1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885... |
5,282,071 | Ascomycin is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol. | 6.7068696 10.292563 -6.884691 -2.6445892 -11.386847 -10.5421295 -12.2539 -1.7327291 6.653689 11.493276 7.6367984 -5.8594813 -4.058463 25.862879 1.1044172 1.7471234 19.003052 -2.2823062 -26.786644 14.639796 -8.44931 -17.204306 -15.282843 -3.4594107 -15.000483 -0.23285618 1.1864525 26.90833 -0.033283576 -8.737072 5.37058... |
53,356,670 | Beta-alanyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA. | 7.2727594 18.812382 7.133606 -7.5237336 6.945922 -23.29126 -4.1733456 16.12154 6.136326 13.335191 16.77451 -12.2606735 -2.2594569 6.8233156 5.2982583 -11.226799 4.0760527 -0.9889043 -29.1721 11.167934 -21.670084 -17.75732 -19.82637 -15.019772 -15.960844 7.762559 4.1932015 15.604374 -7.9296846 -14.574713 -1.6235312 -3.6... |
20,849,029 | Isoursodeoxycholate is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid. | 7.522554 5.3874497 -0.7425863 -3.71412 -4.6299872 -7.8977666 -4.19124 1.2130646 1.7738482 9.556934 6.033438 -7.376127 -2.297571 8.471031 0.4552916 0.72522855 9.350594 -3.6040256 -10.105183 6.2095466 -9.049884 -9.625083 -9.422334 -3.0344036 -10.007776 4.45363 3.498383 16.057375 -0.9568937 -7.575919 0.28257826 1.1814141 ... |
138,911,103 | Lys-Glu-Thr is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine. | -0.9296258 4.954708 -0.773355 -8.319807 -0.6288655 -9.979565 -0.3511151 4.9815855 -3.9832132 0.6597934 3.401085 -9.438959 -0.53937364 -3.9071085 -3.5462627 -4.3197536 -1.7319317 -0.94492733 -9.669475 4.4266806 -8.131166 -7.1145096 -3.6139665 -8.645428 -3.7398372 3.710833 3.8544745 3.5793242 -4.585416 -7.389145 0.885565... |
71,464,558 | (9Z)-3-hydroxyoctadecenoylcarnitine is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine. | 2.1209445 4.7195096 2.0583344 -8.017182 2.914186 -8.263975 -3.3688607 4.453875 -7.097989 4.7408633 8.035131 -10.10648 1.7209312 0.84336615 -0.83881676 -4.95106 -1.7980151 4.404712 -14.02678 1.7584951 -5.976238 -7.1934886 0.7431932 -11.915864 -4.66422 7.3286633 1.0468016 12.9269495 -5.4603653 -9.485397 0.038323633 -8.09... |
79,050 | 1-monomyristoylglycerol is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester. | 1.971761 5.1980066 2.2200358 -6.190583 0.7205222 -4.9583216 -2.7903566 4.6289887 -3.7196136 2.8762374 4.8847075 -6.444018 -0.0054756105 -3.1610582 -1.9205816 -2.922544 -0.6925371 3.7979367 -8.649331 0.13966127 -4.836751 -3.3187816 0.13554922 -9.915822 -2.1912024 4.7323694 0.7009361 5.9874797 -4.688895 -4.8738184 1.3278... |
86,289,958 | Agrocinopine D is a member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. It has a role as a plant metabolite. It is an agrocinopine and a D-glucopyranose. | -0.14410548 9.22667 4.066667 0.7778154 1.2618866 -20.27177 2.5630527 0.9641919 12.088174 4.2277093 0.10513792 -5.6981707 -8.132226 8.500291 4.0236087 -1.2742765 5.5238185 -6.4806952 -22.637884 11.696604 -6.5455475 -13.451477 -11.039874 -4.909224 -9.096358 1.9437064 1.6069813 6.315956 0.7563688 -4.4063673 1.7380608 -0.1... |
21,636,776 | 2-deoxy-D-ribonate is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid. | -0.39195165 3.5893393 1.6904874 -2.7850132 -2.0831933 -5.2334595 -1.4499087 1.4553732 -0.8684962 1.2872967 1.9384712 -3.6120577 -1.5390632 0.2856213 -0.8721969 -0.94399655 -0.5315768 -1.2326546 -5.3355007 2.3417785 -4.183059 -4.024302 -1.6620659 -3.5566912 -1.1155398 1.5998831 1.6678395 2.2145212 -0.9142628 -4.3032494 ... |
550,690 | Filicinic acid is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol. | -1.3066977 1.7161517 -2.9500728 -0.20415191 -2.4555283 -1.6930711 -0.6547848 1.0138767 0.79306054 2.56008 4.1628118 -4.0774803 0.6710857 5.2494564 3.538683 -1.668416 3.392642 -0.8817333 -6.141851 1.6861639 -1.248846 -5.766362 -1.861177 -0.25395912 -0.9770014 -0.083570115 -0.83594173 4.531824 -0.54536676 -3.9020772 -1.3... |
3,660,729 | Milling yellow 3G (free acid) is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has... | -4.7546754 6.992041 -9.580109 -3.1649146 1.5819268 -12.126353 -12.262105 5.0132236 -5.1412163 4.616561 11.3904915 -15.018898 1.9411148 14.985409 8.168504 -3.5402277 3.4292765 -0.33718973 -21.22311 8.318312 -10.9883 -3.4452844 1.9651855 -9.532488 0.876948 -4.2497945 -1.8877689 11.61684 -9.72903 -9.277694 -5.1077666 -0.4... |
45,480,608 | Alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is a branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the... | -6.2155776 13.128946 5.8101516 -0.9881916 0.68813217 -37.464024 4.818743 -2.7474232 23.25469 7.7409744 -2.0413234 -8.573966 -20.65838 16.459251 10.876142 -3.2071917 11.823866 -16.867521 -47.577534 21.249924 -12.0504465 -30.358786 -20.207348 -7.530762 -17.955563 5.1518726 2.7704563 11.94457 4.3196025 -11.652892 5.178691... |
9,568,613 | Esomeprazole magnesium is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role a... | -1.6408256 13.557062 -7.4194593 -8.188097 2.6475916 -4.823597 -18.26575 2.9226766 -4.5623527 5.554664 19.684042 -23.447435 3.9853158 37.104404 12.089462 -7.0757904 8.585657 -1.1835909 -27.107101 12.444673 -8.111443 -1.8463516 0.3684998 -12.413866 -9.362736 3.4150362 -6.198491 17.155954 -6.298923 -5.836363 2.6596346 4.4... |
6,869 | Phenoxymethylpenicillin is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-). | -2.0951617 2.9540136 -3.615424 -2.803627 -0.9144513 -8.428648 -2.880679 1.443947 -2.0487185 3.577011 3.14385 -4.863872 -1.0507758 1.0080401 0.6517577 -2.8391361 4.173798 -0.11965288 -7.823674 4.813421 -3.426135 -6.8453317 -2.9797096 -3.9354765 -1.030396 0.6923027 0.7361064 4.7265873 -3.1154904 -7.7167387 -1.1189134 -1.... |
91,666,364 | Heparosan L-iduronic acid zwitterion is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid. | -0.9466493 5.7235665 3.8183894 -0.707394 -0.6196377 -17.474707 1.5457911 -0.1671121 9.014984 3.7999616 -0.017266218 -4.447308 -8.15052 4.4838357 3.2124953 -2.5897505 2.631396 -5.778436 -17.06374 8.602324 -6.3857126 -11.261893 -9.079635 -4.6870384 -6.6174736 3.3783388 1.7369181 3.9193094 1.2658806 -3.6706135 0.7870737 -... |
119,058,185 | 13-hydroxytetradecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradeca... | 1.3183713 2.2488346 0.93483925 -5.4190297 -0.44242746 -3.9671352 -1.3138309 4.031965 -3.2404373 2.0242412 2.8553288 -6.1638055 0.014174432 -1.9589431 -2.0530422 -3.2468965 -1.7769096 2.1175096 -5.768723 -0.11620841 -5.073646 -3.7991061 -1.3624276 -8.802241 -1.8021195 5.2469893 1.2135124 5.7674613 -3.4914916 -4.134749 -... |
5,460,294 | L-aspartate(1-) is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of ... | 0.9089819 1.1533395 2.0695248 -2.9057937 -1.6764687 -4.880606 -0.22975555 1.6006715 -1.2691984 1.5493718 2.9461412 -2.5360248 -0.46341738 -2.1444604 -2.088848 -2.2101643 -2.5396147 0.058715433 -1.6931063 0.82363164 -4.865433 -3.7780876 -2.7206573 -3.3591044 -0.34866077 1.7448277 1.8660741 1.2991667 -0.22743553 -3.04272... |
86,290,074 | 3,6-anhydro-L-galactonate is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate. | 0.47653526 2.7411158 0.48951522 -1.3209465 -3.0904517 -6.4577293 -1.0996002 0.37785932 2.0811398 1.6592132 0.8191903 -1.8847452 -2.2635288 2.0456002 -0.4651748 0.53737384 0.692984 -1.2014561 -6.9910927 3.2620945 -3.6849098 -5.8778524 -4.019485 -2.7945237 -3.3084428 1.3157096 0.6358687 3.1135182 0.5489113 -1.9763762 1.4... |
134,160,384 | (1->4)-3,6-bis(phospho)-alpha-D-glucan polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer. | 4.099698 8.400772 3.7032557 -0.3358356 0.6879273 -13.515206 1.032654 4.526189 6.9787016 4.0833883 4.3235188 -4.022126 -5.1985946 4.7529364 1.7033787 -3.9106307 1.5462933 -2.5072339 -13.228045 6.5908656 -7.5368676 -9.796393 -8.999967 -2.919689 -8.424287 2.2144198 0.27697232 3.8318844 -1.562448 -4.1961827 -1.5035148 -1.1... |
160,617 | Orotidine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-). | -1.1459754 8.234559 -1.3162308 1.056273 -0.24320053 -12.217182 0.79149294 5.5602465 7.8130374 1.2022344 1.9101264 -6.4882727 -2.8749144 9.064799 1.3259265 -2.0643508 4.4621553 -0.9213454 -16.061262 8.637265 -5.9580927 -8.856765 -7.5389233 -4.8412595 -5.6046214 -0.62811834 -0.2566538 5.1049976 -1.7058988 -5.7290735 -0.7... |
52,950,915 | Nigrasin E is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It ... | 0.22595176 4.92512 -3.9449143 -5.243868 -5.0770826 -9.195995 -6.4688935 2.1969392 0.20813301 5.531776 7.9506726 -7.9352894 2.0310338 12.937559 7.5815706 -2.0787032 10.20235 0.112842485 -14.222439 0.7407196 -0.40262637 -12.073458 -4.954579 -5.23915 -1.4296607 -2.3503528 0.5544734 14.884937 -1.6099255 -4.4200726 0.433401... |
71,627,253 | FMN-L-threonine is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN. | 0.83676076 16.702423 -4.651226 -6.1355166 -4.1073976 -10.747679 -7.938115 7.4706984 0.88032407 1.7074409 12.079057 -17.081146 -0.12821063 18.176619 0.5804253 -3.4722912 1.5851954 -0.059390634 -24.848337 9.507362 -11.158264 -9.948081 -4.9199467 -8.434717 -8.204861 2.3491004 0.04392962 10.7207 -4.8473887 -12.210707 2.228... |
137,388 | 6,6'-bieckol is a phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions 2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has a role as a metaboli... | -4.7330146 5.1293163 -2.8284054 -8.605566 3.4406664 -23.43461 -7.581159 4.9258156 0.4733888 -2.1106858 18.99652 -20.950941 3.2558835 29.132357 23.919476 4.36494 15.131359 1.7116141 -31.04162 10.789739 -8.459803 -21.032894 2.877964 -13.052091 4.3182087 0.7384276 -1.961179 24.426735 -5.655044 -5.030319 2.48327 -6.8402658... |
5,312,889 | 12-oxo-trans-10-dodecenoic acid is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from... | 1.5253013 3.341134 0.07321489 -3.7908967 -0.97549796 -3.8187628 -2.0024772 3.5202236 -4.205199 3.397787 4.3910537 -4.6365724 1.9818633 -0.17296651 -0.14073586 -3.452311 2.4165745 3.5205996 -6.8218503 0.9360236 -1.9130374 -2.6399317 -0.7001189 -6.89027 -2.7480812 3.4056418 1.9415398 6.471808 -3.44937 -4.0543556 -0.73680... |
44,575,672 | Halistanol sulfate G is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It contains a halistanol sulfate G(3-). | 6.0133014 4.1893296 -2.384325 -4.3357596 -7.3680263 -17.404606 -5.3378687 2.20006 3.5039399 11.894838 14.696724 -13.439657 -4.338527 15.293454 6.6485996 -6.2193975 3.7760468 -5.0250134 -21.328192 12.9971485 -18.752884 -13.85343 -10.287331 -6.128378 -14.230396 0.460668 1.631413 20.827923 -7.5958023 -6.0059757 -1.7127739... |
53,483,955 | Asnipyrone A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has... | 0.490499 5.1257534 -1.2723564 -4.3912845 -3.3554163 -5.652593 -8.450886 1.4538043 -4.6782293 4.5126014 12.426206 -7.6051593 5.0913906 10.45238 6.257759 -5.3295393 5.539831 -0.81294954 -11.314701 4.1683083 -1.8876157 -3.141979 -0.0907909 -7.199634 -3.7640564 -1.7458248 1.9878222 12.936518 -3.1279309 -6.4290466 -0.763416... |
15,942,889 | (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-). | 12.073797 25.478859 2.7673151 -9.56782 2.2829142 -33.494987 -6.1782393 15.259105 9.381268 21.106264 18.793777 -21.776302 -4.320587 18.712917 7.299812 -4.7938595 17.241722 -5.488073 -43.642887 21.176012 -27.399755 -27.420834 -27.292871 -17.700386 -26.389055 9.9756775 7.5275626 32.22882 -7.1068892 -19.998482 1.6471952 2.... |
23,938 | Palladium is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
9,807,563 | All-trans-retinyl linoleate is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid. | 9.996611 10.134514 1.4981385 -11.68617 -5.490168 -5.534711 -11.363864 4.3042808 -11.476766 12.073646 21.078468 -11.315452 9.947902 7.6520753 4.065568 -8.653919 10.899897 5.53221 -17.137627 1.9429876 -1.7932223 -7.4753246 -2.7983081 -14.350535 -9.856152 5.265504 6.2493396 23.85612 -7.5184646 -12.302919 -0.032826237 -2.8... |
5,362,129 | Ramipril is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodr... | 4.449141 7.5812106 -0.6442487 -7.254246 -2.2038517 -10.428814 -7.4642467 3.1289375 -5.0163355 4.1612573 5.999613 -7.3991795 0.89941126 2.6785507 -0.9388161 -2.0628924 4.2479463 1.264225 -6.7864294 6.67111 -7.2507544 -1.3793156 -5.285088 -7.9383664 -4.8141613 -0.42575684 2.2277465 10.571407 -4.377532 -5.7781734 0.263015... |
6,185 | Strophanthidin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide. | 6.0082526 8.06769 -1.8232874 -2.632683 -6.086905 -7.1602774 -8.213599 -1.4885961 3.026485 10.171113 10.182201 -7.6022754 -2.946208 13.817254 3.938672 2.32921 14.5925865 -1.4912729 -11.177627 7.234778 -4.972306 -12.1496 -12.754671 1.6378953 -10.669826 0.632247 -0.476396 16.252644 0.26217046 -6.7903094 2.3178298 0.484338... |
136,047,354 | Coenzyme F390-G is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate. | -1.9835889 28.15147 -1.6802044 -10.596476 0.0940393 -31.969704 -8.105642 17.269571 6.496004 3.9345777 15.998734 -28.011595 -3.2345665 22.480862 3.1585045 -8.353852 4.3559413 -0.63914454 -44.594803 18.958582 -23.897444 -21.119585 -16.850117 -19.615305 -16.498735 4.754811 2.1649086 18.365534 -8.871335 -23.197802 0.620262... |
44,155,973 | Juglanin B is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols... | 1.6118885 4.4868946 -2.5937028 -1.592025 -1.0150096 -6.1492925 -6.2552924 -0.309888 -2.587731 2.6789122 7.3335686 -7.626718 0.8127732 11.745548 5.0339556 2.2698905 7.7870984 1.240724 -8.373302 6.516265 -5.2110963 -3.1052306 -1.140371 -5.382391 -1.1598717 1.2653568 -1.2325944 12.010346 -1.2332925 -1.8566682 0.9479755 0.... |
6,604,124 | (S)-lorglumide is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide. | -0.26886702 5.4869094 -1.6566746 -7.0222077 2.9664578 -6.819523 -5.581918 5.0628796 -7.7095013 2.2432637 7.6392813 -9.491046 0.9321857 -1.4480056 0.0947075 -3.9561934 2.1533332 0.8910835 -11.974437 3.8868482 -8.354709 -5.902448 0.5586812 -12.433184 -0.5895252 5.081182 0.90634274 8.167725 -2.9763465 -9.294487 -1.3252227... |
2,723 | 4-chloro-3,5-dimethylphenol is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffectiv... | 0.8035712 2.1120548 -2.285136 -2.4943423 -0.12622851 -1.4341673 -3.2779617 1.2079482 0.31079555 -0.4942533 4.373775 -4.3848567 0.6343199 6.6343155 2.1898775 -0.25860175 3.4992943 -0.97659004 -6.499491 2.2811427 -1.2718146 -3.1253772 1.0266106 -1.7861642 0.9680208 0.18415673 -0.5419421 4.0023146 -0.43048894 -2.3202505 0... |
439,771 | 3-chloro-D-alanine is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion. | -0.13752076 1.995152 -1.1733805 -1.2989688 -0.10175788 -2.3730578 -1.0029829 0.86119646 -1.5004966 -0.13786325 1.9377425 -2.657673 -0.33121368 -0.98273104 -1.2756736 -0.27759656 -0.87397516 -0.2087445 -4.3141766 2.1243396 -2.4383514 -2.743455 -1.0714582 -1.7333014 -1.0429873 1.205634 -0.58049285 0.5902034 -0.2972645 -2... |
53,239,800 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231514 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304016 -5.5901084 -10.70518 2.926044 2.762328 7.391389 2.3439796 -7.5101843 3.197703 -2.203... |
24,873,932 | Platensic acid methyl ester is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid. | 3.7023683 3.0253942 -1.0012554 -2.7260892 -4.221819 -4.3266835 -3.5081022 0.6133832 2.041673 5.9373646 5.5860467 -3.6081412 -1.5531024 5.994865 2.0022824 -2.741019 10.038578 -0.06069945 -9.35704 2.7563157 -1.5835686 -9.994193 -4.6728597 1.4964982 -4.304997 1.5860982 0.39280427 8.4942045 -1.0403949 -5.956521 0.39026845 ... |
70,697,773 | Secoaggregatalactone A is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has a role as a metabolite and an antineoplastic agent. It is an eno... | 0.8819934 2.923478 1.0393838 -5.533877 -2.2056704 -5.4014235 -2.7550695 2.2817237 -3.9766023 3.2614565 5.7632637 -6.026884 2.8396707 -0.83955973 -0.9967267 -3.3796952 0.6392729 1.6116942 -9.075818 0.7823246 -2.9601247 -3.9509642 -0.0498814 -9.074855 -3.3929358 1.7678235 1.5317514 8.243047 -4.3437157 -4.8170156 0.334280... |
24,778,643 | 1-tetradecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid. | 7.152771 11.049617 5.0523367 -13.965967 7.3734407 -11.462091 -5.8787622 12.185064 -10.148238 8.184567 15.612086 -16.21511 4.366237 -2.1782184 -2.3608654 -10.360676 -2.6857054 12.654587 -23.315884 -0.19889647 -10.529807 -9.160105 -0.24163753 -24.434898 -9.182538 15.986194 -0.6556304 21.041395 -13.172818 -14.251988 1.035... |
101,544 | Cytidine 2'-phosphate is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-). | 0.49671978 9.0062685 -0.81770885 0.2943486 2.1752186 -13.430964 -2.5039065 4.607021 5.302658 4.5282984 4.222499 -7.3071566 -4.382718 8.762728 1.1256567 -2.055087 3.2569766 -1.6158515 -15.524948 7.5637136 -5.1962957 -6.5763006 -8.365702 -2.594715 -5.569709 0.7196832 -1.5558264 4.87016 -0.6463948 -4.886565 0.5795522 0.93... |
54,689,455 | L-ascorbic acid 6-phosphate is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. It derives from a L-ascorbic acid. It is a conjugate acid of a L-ascorbate 6-phosphate(3-). | -0.08801432 7.5667543 -1.3471391 -0.86649084 -1.2819551 -7.0724792 -0.6209738 3.2176502 2.7281225 1.5668876 3.6102989 -4.0611734 -0.6576942 5.378961 0.9776086 -1.0947962 2.9700878 1.0509789 -10.680912 4.2831974 -3.160207 -6.109231 -4.8259125 -2.1052074 -3.1541507 0.08425962 0.89461815 4.7295213 -1.5806317 -1.8625635 1.... |
90,659,786 | Iron(III) vibrioferrin is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-). | 1.0676816 4.9631534 -0.38481158 -3.7419128 -7.035858 -8.406625 1.1085384 3.693533 0.1311405 7.0237546 2.9186907 -5.092195 0.9744275 -1.3138239 -1.0097644 -2.4888167 9.024893 -0.70940274 -9.394907 6.091463 -6.8309665 -7.220061 -4.325366 -9.097406 -5.510906 1.0239558 3.6777315 9.802681 -5.511941 -7.627442 -3.1258764 -3.0... |
10,372,073 | Strychnogucine A is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid and a ring assembly. | 7.0277195 16.09079 -6.938801 -1.3698313 -5.96573 -15.205014 -23.881948 -0.7793274 1.1601115 11.14652 8.395477 -11.025079 -1.6156168 23.197021 3.0880935 5.19289 16.341976 3.9369898 -9.845404 12.45425 -6.043172 -1.6118661 -17.142254 -9.829952 -8.678153 -1.0077238 1.0092272 22.861103 -5.573015 -7.8637223 1.1961582 -5.5131... |
5,460,401 | N-acetyl-D-glucosaminic acid is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate. | -2.271558 5.7742147 0.7942738 -4.551821 -3.562118 -8.609427 -1.764646 1.4628274 -1.1005894 0.8671829 4.190049 -5.7942734 -2.0418441 0.41186 -0.20082545 -0.6522911 -0.55779445 -2.0948222 -9.134572 4.07786 -5.7040825 -6.1208315 -2.0493028 -4.7697434 -2.5484102 1.6938572 3.1073534 2.701105 -1.4950017 -6.44044 1.6943767 -3... |
86,290,092 | 12-HPE(8,10,14)TrE is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at position 12. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It is a conjugate acid of a 12-HPE(8,10,14)TrE(1-). | 4.16018 6.7640676 1.3587221 -6.1147184 -1.3544202 -7.0274863 -4.0394406 3.6169102 -7.710373 6.49118 9.325253 -7.4752584 4.160857 2.360012 1.6950165 -4.6028767 3.7246416 5.5610523 -12.233095 3.1281297 -3.7769601 -3.8104086 -0.88156927 -10.933411 -5.019837 6.549877 3.6666207 12.76026 -6.378278 -6.2771697 -1.5311351 -4.52... |
11,966,129 | Feruloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-). | 4.3329835 21.754463 3.7387233 -6.8233676 6.8992963 -28.393265 -6.075899 14.102489 4.8622327 13.503235 20.557858 -16.721403 1.347623 14.733572 10.044495 -7.5490375 9.948934 -1.0124061 -37.356506 18.49198 -19.675264 -18.405043 -17.675083 -18.118227 -16.630266 4.99066 5.113407 22.015806 -7.8565254 -14.366715 0.52925587 0.... |
25,245,674 | N(2)-(3-carboxylatopropionyl)-L-arginine(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a N(2)-succinyl-L-arginine. | 1.6751801 4.100006 0.12930143 -7.270543 0.3954605 -8.309075 -3.4076002 4.6391554 -4.166815 4.2118278 3.997646 -6.983469 0.45234075 -5.1475997 -2.3495202 -7.3702116 -1.5119851 -1.1464475 -6.2216535 1.4897101 -5.8744264 -5.1949124 -5.070081 -5.6356378 -1.4350417 4.4492483 2.9501982 3.015778 -3.1470191 -7.44246 -2.0956593... |
50,986,256 | Dinoflagellate luciferin(1-) is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-). | 0.47318724 9.269253 -7.3904204 -2.304038 -9.856209 -1.7640485 -3.9978266 4.238705 0.8208481 2.4487226 2.2895992 -10.606649 5.678599 19.450397 0.12093236 -6.205504 10.568362 1.7006834 -14.859097 4.7203665 -7.175064 -9.235069 -5.916844 -11.911687 -6.477913 3.6471627 1.8834426 14.894477 -6.7143526 -7.720021 -4.457753 -3.4... |
57,339,242 | L-threonyl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-threonyl-AMP. | 1.716761 12.289071 1.411649 -3.3140724 2.5951233 -17.586014 -5.702 6.9959073 6.8402977 4.72632 6.96156 -12.7161455 -3.4818087 8.573748 3.5261333 -2.943715 1.0121006 -2.8506975 -21.530245 7.8111086 -10.36951 -9.242148 -12.334461 -5.0249395 -9.738982 1.5302899 -2.298786 7.696269 -0.42881626 -9.291073 3.252756 0.34114182 ... |
5,231,296 | Clenbuterol(1+) is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol. | -1.1977633 1.8242944 -2.045267 -2.105204 -1.094456 -2.3338187 -5.799406 1.1942551 -1.480877 0.49265167 6.4531612 -4.683695 -0.37783208 4.3566785 2.4183886 1.2969543 4.5550165 -0.6823388 -10.74051 2.4989831 -5.2714186 -4.98309 0.64763725 -4.8631225 -2.2609947 0.55423814 -0.4025946 7.309612 -1.5403848 -2.8405783 0.186081... |
12,121 | 3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid. | -0.60991746 2.2081919 -1.2947338 -2.248223 -0.11269598 -3.118153 -2.2159185 2.4590483 -1.9296794 1.4386655 1.7868377 -3.87918 1.1164823 3.4345655 1.6179245 -1.5481484 1.7090827 -0.19016168 -3.897709 1.8285047 -2.3141475 -1.7323815 0.20590182 -3.8797326 0.92243165 0.11472991 0.06422548 3.5079741 -2.1105642 -3.171743 -1.... |
3,899 | Leflunomide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic... | -1.6418651 5.2096224 -2.8251083 -2.7984607 2.3455517 -2.8478384 -8.292244 2.152095 -3.3152764 2.9134884 6.075987 -3.4089 -0.076432765 7.5584397 0.21757707 -1.0140449 5.5352254 -1.5458418 -9.208085 4.7606173 -7.9997697 -1.0492041 1.9110907 -5.8082247 -1.9913434 -1.4604582 1.2735507 5.0433955 -0.050856862 -3.195156 -1.46... |
11,511 | 2,4-dimethylhexane is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane. | 0.5065241 0.29758504 -0.6779453 -2.6783495 -1.3539398 -1.7128192 -1.3457139 0.004580708 -2.0110092 0.4979576 1.3605163 -4.5042133 0.5094095 2.0414474 -0.6908182 -1.0803165 -1.0578916 -1.9144111 -2.9756982 0.3571193 -3.2443118 -1.0546472 -0.41508734 -2.2079883 -1.926744 -0.8914412 0.28026304 4.3197737 -1.4781678 -1.8133... |
11,173,366 | (S)-modafinil is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disord... | -2.8298497 5.695276 -2.0504067 -2.092133 1.0001097 -6.3105345 -6.3092394 2.3381164 -7.353382 3.5966258 4.5152974 -5.0127254 0.9953971 2.1017222 2.2142656 -3.431744 0.117938474 -0.7624587 -7.57537 3.6438892 -5.437658 0.4310037 -0.09382166 -5.335214 -0.1897401 0.41667008 -2.1301672 4.46875 -1.2573975 -6.0748267 -3.516247... |
444,732 | Trichostatin A is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid. | -0.08860564 4.702847 -1.8467593 -6.000321 -1.7168256 -7.43927 -4.6174154 3.0199637 -7.9283557 5.6672344 9.673702 -7.049738 4.735651 2.5100882 4.753082 -4.2207584 2.057454 -1.6343013 -10.524125 4.537982 -4.1317434 -4.525905 -1.1035076 -7.8514595 -2.5542114 -0.013731953 3.6858408 9.347252 -1.6118759 -9.366459 0.12368927 ... |
5,280,662 | Dehydrovomifoliol is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone. | 2.029927 4.279251 -2.2017584 -2.742557 -4.979294 -2.512818 -3.451069 0.1658437 -0.9114409 4.9238677 8.758953 -4.480476 2.2380846 6.8602657 2.6793818 -2.8659174 7.1521745 -0.9759295 -8.48641 2.0102592 0.4515461 -7.7982736 -3.0478344 0.13042185 -3.9246843 -0.6122526 0.98658204 7.9569225 -1.573864 -5.6703954 -1.067766 -0.... |
123,132,012 | Benzoylhypaconine is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a xenobiotic, a rat metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic... | 2.3949277 9.129917 1.0852798 -4.7461076 -6.08688 -14.753516 -8.276575 -5.4652424 7.0385237 7.202317 8.992147 -5.287037 -3.126139 16.010763 5.573794 1.6184635 16.101221 -3.6424513 -18.480818 13.32635 -3.6118813 -10.427036 -9.872707 -0.8563855 -11.938086 -2.110252 -0.93381876 17.29126 0.016838357 -8.088126 3.757325 -2.50... |
129,626,805 | 2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. | 5.994795 12.976938 3.6635303 -8.594748 2.7100477 -10.859194 -6.646602 4.6111145 -9.24472 8.068889 16.827614 -10.154965 4.262242 6.1534777 2.4030304 -6.6626644 3.419781 6.216977 -21.12706 5.564199 -5.330062 -7.96711 -2.1956463 -11.435007 -10.314286 7.5918684 2.4313846 16.62781 -7.7464247 -11.38178 -0.3913885 -7.598584 -... |
7,452 | 1,3-dinitrobenzene is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin. | 1.6713355 6.683884 0.64586204 -2.2803383 1.1769423 -7.2698812 -5.4863176 3.1771374 -1.2627926 2.7897415 7.3465276 -4.6421895 0.6739207 1.6619407 1.2628099 -1.0637193 -2.4594488 0.09951162 -3.8475416 3.172012 -5.00198 -3.9641457 -0.45052573 -3.8778374 -3.0182552 -0.83615327 -0.9351615 2.645785 -1.900116 -2.726955 -3.143... |
71,581,165 | (R)-3-hydroxydecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxydecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydecanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxydecanoyl-CoA. | 8.473922 20.717688 6.662688 -9.245471 7.4330673 -24.980316 -4.649088 17.141937 3.6516092 13.824022 17.617775 -16.200085 -2.503444 6.3938727 4.951797 -11.557866 3.918579 -0.24674714 -32.595604 11.839502 -23.474663 -19.73075 -17.608316 -19.07853 -17.175802 8.737715 4.6260805 18.3572 -9.58831 -16.61221 -0.727839 -4.145229... |
46,174,031 | Lividomycin B is a member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has a role as a metabolite. It derives from a paromomycin. | 1.5694993 12.842316 0.74584496 2.9639497 2.785401 -25.511715 -3.405533 0.11820076 12.876329 7.067306 -1.818684 -8.033037 -14.736409 9.435227 4.051225 -0.99355215 7.328204 -9.600491 -34.94 17.029634 -8.36182 -19.293032 -16.043785 -5.835634 -13.497595 6.748083 -0.7144911 9.443038 1.4212652 -5.894016 4.0362153 -1.0180688 ... |
57,330,529 | Kaempferol 5-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone. | -3.3763008 5.7670403 -0.9229176 -2.7525778 0.44540516 -18.14472 -4.2345576 3.4256155 4.500744 2.0930288 5.9179044 -10.58778 -4.1239243 13.255724 8.64948 -1.5070046 7.466696 -2.999122 -20.608873 9.43583 -6.450988 -11.7780285 -3.1255817 -8.982081 -0.39788482 0.41737422 -0.37639478 9.224179 -2.5211365 -3.6699808 -0.688370... |
71,581,149 | (R)-3-hydroxypalmitoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmi... | 9.14703 21.270138 7.07602 -11.287893 8.311994 -26.004036 -5.1001596 18.98344 2.1546125 14.573782 18.765663 -18.550037 -2.265344 5.15279 4.3185616 -12.6114025 2.9446392 1.7221377 -34.659435 11.22337 -24.88382 -20.42965 -17.461935 -23.092249 -17.65347 11.4670315 4.6340294 20.543774 -11.241306 -17.553822 -0.27493703 -5.38... |
11,182,781 | 1-L-1,2-anhydro-myo-inositol is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol. | -1.2437558 2.896349 0.8782399 0.110638894 -0.057469524 -7.7161136 0.1752204 -1.4952703 5.0731874 0.9502765 -1.3404894 -2.0737422 -4.5604157 4.2193704 1.3651141 -0.1415036 2.5698304 -3.4481807 -10.143916 4.001098 -1.7934483 -6.507382 -4.928308 -1.3260574 -4.584896 2.0575066 0.76072603 1.4241657 1.8043623 -2.1260455 1.04... |
566,787 | O-(15-carboxypentadecanoyl)carnitine is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid. | 0.9510251 3.117009 1.1370871 -7.8020754 2.744163 -8.340097 -1.8777673 5.5136805 -5.3644013 3.0937116 5.667266 -9.531456 0.97944915 -0.6020112 -1.8192129 -5.6957836 -2.3738337 3.9936614 -12.593278 1.3095679 -5.7813897 -7.0076632 -0.3719756 -12.005335 -3.41459 8.425269 0.6973135 10.824273 -5.4532714 -8.980752 -1.006941 -... |
56,927,904 | (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty... | 8.5697155 27.068583 5.110582 -9.445589 4.8297877 -27.424255 -8.399902 13.616948 -3.7625043 19.562166 26.72675 -17.312304 3.477648 11.608833 8.518178 -9.964658 13.291463 4.69705 -41.530853 16.620333 -17.652952 -16.643402 -17.413645 -20.78615 -20.73002 10.547178 5.6082864 26.350855 -9.974798 -17.660038 0.15680975 -4.4178... |
86,289,149 | 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoy... | 6.2197366 18.660452 5.2550683 -12.164856 3.9269311 -22.724775 -2.9950848 12.445229 -2.049242 9.399653 12.897441 -16.828686 -1.351091 0.7603432 -0.9575118 -7.190701 3.6580803 8.747395 -31.749556 7.5988746 -14.319103 -14.051025 -5.828109 -24.564295 -12.7866535 14.327705 1.6168516 20.654823 -10.620714 -12.633535 1.8039712... |
90,008,792 | 2,6-dimethylheptanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-Co... | 5.3219304 20.280485 3.076563 -7.9711733 5.263989 -26.559666 -2.2024465 14.833061 5.652724 12.543946 14.305823 -17.366196 -1.6702002 9.723962 5.2168136 -7.8363976 6.5893044 -2.874469 -33.444817 15.381292 -21.971031 -18.181263 -20.159792 -16.910143 -17.306616 5.9736004 4.629885 19.711103 -7.6645455 -14.642653 0.8322573 -... |
6,857,579 | Orthoperiodate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-). | 1.4021738 3.404541 0.2497752 -0.069758385 -2.84803 -2.1341534 -0.08579805 0.21905142 -0.13457873 2.6583562 3.5688407 -2.0005698 0.21751338 1.623428 1.0694177 -1.9509677 0.2632888 -0.23091438 -3.1570055 1.8550941 -2.043079 -1.7286577 -2.977792 0.10681862 -3.074363 1.8149631 -1.1554753 0.73242974 -0.078574926 -1.1519998 ... |
71,728,422 | Nonadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA. | 9.678944 20.63816 7.4810147 -12.1718 8.692868 -25.270596 -5.5165243 20.033636 1.5071877 14.8791 19.529829 -18.756012 -1.2374468 4.250839 3.8017902 -13.695067 2.83184 3.4567578 -34.90313 9.796946 -24.586788 -19.660645 -17.567593 -25.033314 -17.361528 13.714049 4.0463142 21.303564 -12.157949 -17.754633 -0.364038 -5.86923... |
23,724,747 | Naringin chalcone is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It deri... | -2.376847 9.174948 2.3840427 -5.1068864 1.3570397 -23.94075 -3.464225 1.7617933 6.154647 4.5020084 8.002491 -11.255075 -4.486116 14.627132 10.5793 -1.8427261 8.71004 -5.7427554 -29.430191 13.6396265 -8.166137 -17.021852 -6.4273486 -11.381118 -6.6706376 1.2572123 2.9832 13.034358 -1.6913538 -6.802148 1.005637 -2.3863842... |
24,755,503 | Galactarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-). | -0.38863567 5.9264812 0.8775313 -3.1488183 -4.471474 -8.67353 -2.4440167 1.5631886 -1.3983996 0.53753054 4.4971976 -5.7879777 -1.1994312 1.190327 -1.1132902 -0.08169758 -1.9235435 -1.0039364 -8.554694 3.5895636 -6.3179936 -6.382979 -1.8259971 -4.8840327 -3.1892302 2.6096172 2.2582936 2.8210094 -1.8178345 -5.640022 -0.3... |
12,575,964 | (S)-2-hydroxyhexadecanoic acid is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid. | 1.428752 2.9569216 0.34932613 -5.065619 1.0349398 -4.4925823 -1.0971451 4.828536 -4.239629 2.3630512 3.600687 -7.739194 0.91333306 -2.5313253 -1.8040698 -2.8171113 -1.7084484 3.2584684 -7.544024 0.17958431 -5.046234 -4.260456 0.13438809 -10.376969 -2.0450194 5.617001 0.9152846 5.414472 -4.5928206 -4.118571 0.7119843 -3... |
5,320,438 | Pectolinarigenin is a dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a scutellarein. | -3.775157 2.6998675 -1.616519 -2.1253183 0.2100599 -7.5854516 -6.8478684 1.837415 -0.36778295 0.94917536 9.373862 -9.693514 0.009203479 14.479661 7.6265798 -0.8344357 5.148765 0.17309895 -12.896216 6.446946 -3.7395744 -4.599226 1.2808806 -5.589301 1.2529849 -1.4307811 -2.5006776 8.881329 -3.3651755 -2.5631964 0.6952644... |
53,356,711 | Beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oli... | -6.690314 13.6012 7.4372053 -4.6897364 -1.7447429 -31.839138 0.6738195 0.23797733 14.143819 6.1449046 3.2743657 -10.618621 -13.846747 7.9805655 5.467383 -2.9422886 5.691332 -13.593621 -37.96647 17.711775 -12.057966 -24.472965 -16.310627 -10.446493 -13.001051 4.534393 5.92035 10.450962 1.316436 -13.467329 5.095232 -6.73... |
153,001 | 9,12,13-trihydroxyoctadec-10-enoic acid is a TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has a role as a plant metabolite. It is a TriHOME and a long-chain fatty acid. | 1.3582429 7.4303546 0.08487162 -6.4524717 -0.8843042 -7.194055 -3.9164326 4.833413 -5.5342937 2.8708715 4.916578 -9.058656 0.12825823 0.86751556 -0.13034874 -3.0829394 0.053123407 2.1841547 -11.282476 2.4988055 -6.3340364 -5.5215335 -1.0814348 -10.74316 -3.948156 6.5725455 2.8950212 8.063564 -5.808206 -6.5762167 0.5518... |
25,244,236 | Alpha-D-mannose 6-phosphate(2-) is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate. | 1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.702... |
72,193,711 | Trans-2-decenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-decenedioic acid. It is a conjugate acid of a trans-2-decenedioyl-CoA(5-). | 6.0948396 21.771418 4.0376515 -8.154903 6.1360693 -26.857986 -3.3972936 16.383347 4.557171 13.916962 16.544285 -15.345221 0.3670209 8.261383 5.9951687 -9.411637 9.022013 0.5000032 -35.891712 15.560489 -19.635635 -18.521774 -19.124832 -19.702917 -17.451294 8.3731 5.534913 20.656294 -8.987283 -15.927621 -0.74603605 -0.64... |
133,640 | 1-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydro... | -2.6727586 11.24753 -2.8965194 -3.1870837 2.7286 -14.913979 -11.985525 2.6215467 1.9079347 2.3830843 3.8859227 -7.653352 -3.760106 11.215543 3.6579947 -1.7941005 5.404152 -0.022954047 -19.068935 9.686203 -8.660731 -6.038404 -4.4562235 -9.672336 -4.957855 0.87423897 -1.1714483 8.339471 -0.9614327 -6.3538647 -1.189855 0.... |
136,661,909 | Deoxycylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of... | -1.7755449 5.0970864 -4.17271 1.6988373 -1.6041356 -8.881764 -4.348273 2.9320867 4.385186 1.8857278 1.9324714 -5.867469 -1.3123938 11.655451 1.2770344 0.23300022 3.8442166 1.955773 -13.158352 7.741961 -8.171307 -5.5076847 -4.552301 -5.193676 -5.3574843 -0.21984234 -1.0986345 6.8278866 -3.6533797 -2.8397841 -1.3175603 -... |
135,398,556 | 10-formyltetrahydrofolic acid is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse m... | -3.088825 9.92776 -6.106728 -2.085469 -0.8112492 -9.518202 -4.2437367 6.506167 -5.101735 3.6696837 4.9022317 -10.492721 1.2968323 5.9977283 0.3072172 -3.2411442 3.5097117 2.4164896 -13.976374 6.4610214 -8.93496 -5.9449306 -4.162088 -9.729154 -3.9335434 2.2366867 1.0175066 6.0862794 -2.295484 -8.966155 -1.0521567 -2.816... |
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