CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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45,267,938 | Pisonin B is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant me... | -2.0940444 0.98678017 -1.7493128 -1.424685 -1.0463479 -4.2459083 -3.9310002 1.4487941 1.8882644 0.28484136 6.619862 -7.0617957 -0.20307715 11.204658 5.5642366 -0.9073491 5.238926 -0.6387304 -10.211436 4.302583 -2.0742874 -4.787668 0.84186876 -2.917989 0.97033614 -0.98655456 -1.0195422 6.3966165 -2.1865685 -2.0644968 0.... |
5,288,275 | Alpha-L-Fucp-(1->2)-beta-D-Galp is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope. | -2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0... |
33,958 | Tilorone dihydrochloride is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine rec... | -0.01606977 5.4298615 -2.108575 -3.4933064 3.8745718 -1.5128015 -7.017221 3.9340644 -8.746923 4.816388 7.1862807 -9.521846 1.9233265 5.747611 3.9314845 -5.8917894 3.390694 2.3351812 -12.791192 4.448933 -5.915621 -4.816165 -1.5956318 -11.606476 -1.5966923 5.7377734 -2.8048327 9.519666 -3.7853575 -10.949358 1.1403464 0.1... |
5,282,944 | 9-HODE is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-). | 3.507439 6.1482697 0.46226755 -6.158813 -0.22741187 -5.0901575 -3.85645 4.488784 -6.5105777 4.31816 6.1420755 -7.2664037 2.584379 0.41370773 0.14400946 -4.3942976 2.248776 3.9444573 -10.175046 1.9133137 -3.7602568 -4.2485914 -0.49781746 -10.014964 -3.7735102 5.1751266 3.1833045 8.638407 -5.4100437 -5.9050207 -0.2079902... |
25,171,703 | 2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-en... | 3.9136276 12.024083 4.5547876 -16.20167 1.2277415 -30.242285 -5.4054193 10.226816 -0.8437544 11.087772 10.746321 -23.840689 -3.7414563 4.7655773 3.0169344 -13.632073 -0.41042757 -0.3657348 -40.417225 9.970287 -18.971273 -19.50075 -9.657084 -29.243969 -17.15902 10.527505 4.8178315 28.124054 -13.219562 -13.627634 3.09976... |
443,565 | 3-O-(alpha-L-olivosyl)oleandolide is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide. | -3.8836677 4.734996 -2.144187 -0.5286971 -5.803857 -13.85079 -0.5114281 -2.8199396 10.599624 6.5662947 1.1507572 -3.827139 -10.149053 15.420032 4.3292365 3.1034243 11.875081 -4.7318068 -26.045605 9.350666 -7.096175 -20.527834 -10.872566 -0.07020891 -9.559428 2.7156026 -2.1104958 11.37524 2.9223585 -8.5827875 5.858395 -... |
6,450,533 | Chaetoviridin A is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activi... | -0.9922 7.569606 -5.0009017 -5.957211 -6.9098067 -9.437735 -9.871562 -0.15306254 -2.1797874 1.9727585 8.148804 -11.60011 2.3219936 9.851923 1.5101454 -4.947998 3.4782186 -0.8884662 -17.883062 3.4863849 -5.4524684 -11.526366 -3.6831083 -4.187462 -6.597413 -1.9428077 1.1110442 13.81567 -2.1054265 -7.7956114 0.75433326 -7... |
136,264,487 | 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide s... | 2.0081673 6.587842 -4.379083 -1.1095073 -2.4284754 1.5653555 -3.3743114 0.8923784 -1.8767389 2.1556385 5.4303875 -2.7826898 2.7046711 5.962201 1.2211136 -1.187152 2.859481 0.78349805 -7.486982 4.270451 -4.5620637 -1.1354836 -1.3702964 -2.1877677 -6.5337415 0.8549577 -2.6316814 3.423339 0.6700187 -3.758268 -2.032251 2.1... |
56,927,760 | N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-cysteine derivative. | -0.76908666 5.1266627 1.5912837 -5.9766073 1.3863434 -7.754034 -3.5149581 3.125045 -6.4603953 2.9264953 5.947301 -5.0072575 1.3873837 -1.7504356 0.5341934 -3.448082 -0.6170353 0.046498742 -6.8562036 4.1634574 -7.4563828 -3.4483929 -1.5777259 -8.1596775 -1.9821208 2.423527 3.3172264 4.1221814 -2.9865525 -6.510027 -1.207... |
440,317 | Adenosine 5'-[gamma-thio]triphosphate is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. | 4.0514083 16.141756 1.6237904 0.1168652 6.3338017 -18.66655 -1.8151833 10.334787 11.123853 6.9343214 8.280306 -11.317596 -4.1746607 12.658485 5.6310787 -2.0220375 4.4370327 -1.8510439 -23.390263 11.654024 -10.567101 -8.846814 -16.25138 -3.7164943 -11.086408 1.462937 -3.2352135 8.829182 -0.8428481 -8.043635 1.6637549 4.... |
25,478 | 6-hydroxycamphor is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor. | 1.8145144 1.8343797 -1.510976 -0.2454886 -2.5702634 -1.5115527 -0.63147926 0.18549758 2.9093976 3.0232003 3.5581348 -2.7331092 -1.8124691 5.3066072 0.9372847 -0.7009179 7.098961 -1.0967213 -5.681493 1.8417356 -0.6186494 -6.320909 -2.3680806 1.136375 -2.6589487 0.31582078 0.06470946 5.655938 -0.7482627 -3.8000116 -0.064... |
7,020,345 | Gly-Gly-Ile zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile. | 0.36023742 2.4500895 2.304791 -6.643836 -1.0103865 -5.8514237 -1.5612739 2.7305598 -3.4298759 1.9533347 4.7829833 -4.6838903 1.5302508 -4.2194467 -1.6765739 -4.293261 -1.9282513 -0.4368801 -4.2538486 2.6338217 -7.3677707 -5.9930515 -3.0270765 -6.1436443 -1.9804118 3.4622629 4.355406 2.7424169 -2.6142373 -5.187146 0.064... |
53,344,597 | (+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, ... | -4.34914 1.5535656 -0.34133348 -4.531242 -1.0225279 -8.34474 -5.6136208 -1.4502115 -3.1338131 1.7001154 10.089761 -11.419434 2.5421457 13.254447 7.194564 0.42075318 3.7125359 -0.08207627 -12.698845 6.6240234 -5.399216 -4.7260165 1.2867385 -7.3064947 -0.5903143 0.47697818 -0.53237975 11.809486 -3.0544841 -1.488626 2.022... |
11,279 | 6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate. | -0.33163005 2.598261 -2.1883461 -2.4021297 -0.44884568 -3.160792 -2.1813273 2.0901072 -0.619919 0.6297134 2.54877 -3.564541 1.0984477 4.243217 2.2897108 -0.7908659 2.4428287 -0.22173563 -5.2709236 2.7870917 -1.1942415 -2.9776034 0.40428087 -3.3283188 1.0834348 -1.0855805 0.31695053 3.2832334 -1.334191 -2.6549706 -0.103... |
13,831,793 | 2-hydroxy-3-O-methyl estrone is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17-oxo steroid and an aromatic ether. It derives from a 2-hydroxyestrone. | 2.1238856 3.771526 -2.4139352 -1.1323913 -2.6194682 -4.896686 -5.8828106 -1.8498379 1.3045906 3.9112833 7.531478 -6.318889 0.032025866 13.203126 4.0490146 1.6798598 8.505934 -0.1022676 -8.151163 6.868993 -4.416127 -4.6506243 -3.818561 -3.071915 -3.6157024 1.2859261 -1.1097088 12.716165 -0.39149505 -2.5595336 2.137981 0... |
17,765,246 | 1,4-naphthoquinone-2-carboxylic acid is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate. | -2.255611 4.641127 -3.7510471 -1.276057 -1.9481573 -4.7357697 -4.295904 2.4436831 -1.0363133 1.651537 2.2031624 -4.159807 0.7769884 5.2726617 2.5651207 -2.1005895 2.199333 1.8017994 -6.106061 2.6920946 -2.506439 -3.3761432 -0.8987424 -3.5466585 0.24951288 -1.3011979 -1.2723651 4.2796316 -1.9275382 -4.5697784 -1.985276 ... |
86,289,656 | Ascr#7 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role a... | 0.73583007 2.9724438 0.48503286 -2.995 -2.0158877 -7.9072723 -1.4074832 0.98204976 1.6287837 2.8683505 2.962702 -3.8455617 -1.9202583 4.3258224 1.4815104 0.5665171 3.6499987 -2.0123162 -12.567089 5.2142286 -4.270167 -7.5733776 -3.2005646 -5.209532 -5.332995 1.728755 1.4194964 8.885037 -0.7854416 -4.111981 1.153981 -1.8... |
64,740 | Spectinomycin dihydrochloride is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antibacterial drug and an antimicrobial agent. It conta... | -2.1343074 4.110783 -1.0262035 0.36407936 -0.42759925 -7.2851334 -1.6859608 -1.6407789 6.0296955 2.5440423 0.43297133 -0.33182 -5.666337 5.1925316 2.7123976 -0.8811176 6.847356 -4.8487763 -15.762042 7.2470536 -3.4839196 -12.774477 -10.565287 0.226591 -6.697804 2.7108388 0.72803223 4.383928 0.8256622 -6.8298993 3.951105... |
118,797,935 | 3'-L-threonyl-AMP is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ri... | 1.2469453 12.868861 0.23676848 -2.845352 2.1953802 -17.519531 -5.535063 7.344978 6.692957 5.200631 6.799383 -12.26473 -3.137103 9.45849 3.7132692 -2.3216105 1.798982 -2.745598 -22.205158 8.720888 -9.911403 -9.111874 -13.095373 -4.5390177 -9.962283 0.8485193 -2.2057376 7.8878603 -0.10134107 -8.314589 3.583407 1.4113352 ... |
166,548 | Anidulafungin is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug. | -9.307535 19.645721 -13.174928 -2.0562186 -2.8684475 -25.548811 -15.93485 3.7465885 -6.7964144 7.21846 7.0188537 -23.791958 -4.7480674 21.39967 1.6206343 2.4898539 7.3069735 3.765739 -35.59913 15.32667 -20.643549 -18.166937 -8.808071 -22.811996 -6.655238 5.079345 0.70824826 23.855577 -10.565914 -14.045062 0.081924446 -... |
131,708,319 | HP_dp08_0009 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(su... | -14.437967 24.019325 -1.7142887 5.083184 6.268821 -100.44834 5.9795313 8.7796955 43.145042 19.08115 15.508641 -27.157246 -39.49604 27.595482 38.96747 -27.226074 7.0399575 -29.771181 -96.36171 54.44502 -48.5027 -54.397743 -32.641304 -25.59863 -28.081566 0.68545216 5.425468 28.282019 -20.07163 -14.689258 -7.548992 -1.287... |
53,479,431 | 1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid. | 6.893735 10.186183 4.8258224 -14.038809 8.513149 -11.607362 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.1937563 -3.450094 -3.314349 -10.381505 -4.669629 12.173786 -22.717724 -0.7244048 -11.813079 -9.639008 -0.19934064 -25.191366 -8.407313 16.684612 -1.0698519 19.585201 -13.32821 -13.766231 1.3415065 ... |
51,351,673 | D-hexopyranose 6-phosphate(2-) is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 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... |
19,934,930 | Tetramic acid is a gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3... | -0.22886142 2.167503 -2.0652194 0.42913723 -1.3116544 -0.73332036 -0.8687217 0.46149048 -0.033771336 0.5540495 0.07879558 -1.8634431 0.7537489 3.5906382 -0.036746092 0.09142359 1.618877 1.1568695 -2.2321365 0.7543852 -1.3599313 -1.3064067 -1.1685178 -0.73566157 -0.45503327 0.15310527 -0.5177251 1.5610267 -0.8562891 -0.... |
134,814,698 | Trichosetin(1-) is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin. | 1.2448255 4.948868 -3.459821 0.4143532 -6.311595 -5.9009705 -4.55122 0.15594894 1.0643772 7.145035 2.5176802 -4.3567085 0.31129354 7.4562573 1.4380838 -1.1382957 6.5000625 -0.26449805 -11.178201 5.039236 -5.272443 -8.031734 -5.556258 -3.112423 -6.6646748 1.3714824 1.182202 9.913095 -1.6205128 -6.314291 -1.6053705 -1.50... |
86,289,744 | Icas#15 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,9R)-9-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1... | 0.4860059 6.9744825 -0.82832795 -4.603171 -0.61088437 -12.553583 -5.253102 4.0959888 -0.47548234 3.406185 5.34491 -6.154746 0.5442177 6.8061705 3.4786565 -1.0452766 5.1187663 1.1306703 -17.492489 7.9293923 -6.5928593 -8.113328 -2.4402153 -10.062241 -5.9131494 0.80151975 0.75919443 13.516317 -3.4749284 -7.100432 -0.6464... |
91,853,961 | 6-deoxy-beta-D-altrofuranose is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen. | -1.2867683 3.1984131 0.34675303 0.14321914 -1.2598369 -7.2616534 0.117559105 -1.1893618 3.5960093 0.8125461 -0.7981671 -2.4553103 -3.4014668 3.3888655 0.85764074 0.17548336 1.0746504 -2.8146937 -8.942892 3.7690248 -2.8926036 -5.8242984 -3.8598235 -1.9910269 -3.509397 1.5083743 0.83446765 2.6205947 0.61218995 -2.1342812... |
66,461 | 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles a... | -0.47488213 4.2463217 -0.48660454 -3.2884824 1.5713491 -4.0515227 -8.688708 3.970823 -1.9660558 3.0205543 5.8428874 -5.3808746 1.6554335 4.5756087 1.955486 0.018691033 3.2531965 1.5861175 -11.482406 2.7106447 -7.1926346 -1.8463119 -0.54976046 -7.4025207 -2.6616855 1.5432458 -2.1696932 7.6322803 -1.2162192 -5.9075255 -0... |
45,266,585 | 4-hydroxybenzoyl-CoA(4-) is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxybenzoyl-CoA. | 6.8124127 20.710884 5.2350154 -8.105933 7.2897196 -26.425016 -6.0240755 16.50185 4.3208504 13.265127 17.885836 -14.079583 -1.2132939 10.297438 8.052932 -10.340206 6.215327 -0.9067826 -31.657202 13.357598 -21.989885 -18.359879 -17.648878 -17.197159 -14.664556 5.8649735 3.4922547 17.468203 -8.445502 -15.488745 -2.1707027... |
45,266,576 | Isovaleryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA. | 7.122424 18.987457 5.625247 -7.5627112 5.578719 -24.041016 -3.678051 14.854457 5.773615 12.500396 15.840078 -13.9736805 -2.616705 8.198539 5.400553 -10.216845 4.4527307 -2.5833087 -30.278063 12.001168 -22.064924 -18.156843 -18.41403 -14.9674015 -16.771809 5.846781 4.2213864 17.411734 -7.7723713 -14.961049 -0.6343196 -2... |
440,048 | 2'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate. | 1.6405883 13.791498 0.15244433 0.012183588 5.2195597 -19.928337 -4.0863237 9.203829 9.345543 6.7488546 8.06657 -11.453731 -5.2998343 12.566256 6.631858 -2.994155 3.1271095 -2.3765244 -23.826954 11.054317 -11.776442 -9.093932 -14.479052 -4.116819 -9.961094 -0.18968083 -3.3137815 8.156954 -1.9354274 -7.214926 1.2406538 3... |
71,581,183 | (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-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 (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a ... | 9.467194 27.805185 5.661693 -12.168824 6.001689 -28.789215 -9.001331 16.072315 -5.7585015 20.561846 28.257275 -20.445578 3.795115 9.954056 7.6738634 -11.369373 11.992876 7.3222303 -44.28263 15.79882 -19.531828 -17.575268 -17.21847 -26.13778 -21.366907 14.186266 5.6188855 29.266283 -12.178795 -18.915527 0.7606782 -6.076... |
121,596,236 | Glycohyocholate is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid... | 5.5939503 6.688656 -0.08405375 -5.588477 -3.7207007 -11.168549 -3.8115292 1.5730108 2.1664016 9.791585 5.8160143 -8.805376 -2.5773296 7.04026 0.90523446 -1.3310953 9.256386 -4.244048 -13.212234 7.797278 -10.816441 -12.558833 -10.695955 -5.4624877 -10.925021 6.3085103 5.416197 15.886732 -1.4086543 -10.072076 0.4088243 0... |
49,791,997 | Isovitexin 2''-O-beta-D-glucoside(1-) is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside. | -3.655869 9.278559 2.0177584 -3.2957726 0.67261636 -23.777655 -4.6398535 3.4113595 8.78486 4.568478 5.80191 -13.124864 -7.9599953 17.37123 10.457076 -3.5505314 8.960297 -6.046817 -29.86038 12.7056055 -8.570507 -16.06267 -7.639847 -9.680347 -5.118682 1.9737809 0.08169115 10.989813 -1.4607869 -6.4334173 0.622301 -2.32823... |
135,412,763 | 2'-O-methylinosine is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine. | -1.7601316 6.4904327 0.68475527 -0.75717664 2.2209957 -10.896527 -4.3436136 3.5207112 6.3791065 2.0614648 3.224808 -7.7207403 -2.789084 10.639854 3.8709683 -1.1305906 2.3664153 -1.5244553 -15.515752 6.4064665 -6.1023803 -5.239159 -8.167472 -3.3814447 -5.6336765 -0.20117255 -2.0776277 5.3248186 0.03184066 -5.1692204 2.6... |
65,084 | Gallocatechin is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol. | -0.863021 2.9095566 -1.5533001 -2.5748296 0.49340996 -9.028141 -2.9237242 1.4678236 0.73510325 1.7235167 6.5942235 -6.977828 0.4285204 10.876404 7.89792 2.957866 6.884575 -0.35364273 -12.28066 5.433219 -3.5510914 -8.761126 0.041786164 -5.1390276 1.4057937 1.1303627 1.1692137 9.100043 -1.6923631 -0.5932441 0.7038968 -2.... |
164,435 | Aminopotentidine is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a ... | 1.9740666 8.859294 -3.5971003 -7.003804 3.4018912 -4.37747 -11.812356 6.976175 -10.581522 7.4580207 8.994307 -10.018731 1.875116 2.8640766 1.9181969 -4.1717095 6.543103 1.7297835 -12.583995 5.9680643 -7.7978883 0.2383399 -7.593108 -14.212425 -1.8101403 3.0835326 2.041505 12.74049 -7.1094775 -9.179228 -0.39570916 -1.078... |
26,120,008 | Omega-hydroxytetracosanoate is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is... | 2.7195358 3.2434704 2.8160324 -8.975607 2.021355 -5.3226004 -1.9912093 7.4555497 -5.8933163 4.116007 4.9670086 -9.556546 0.12119641 -4.7153974 -2.99544 -5.6752477 -3.0447426 6.4656544 -8.791394 -1.2489371 -7.0468307 -4.4441257 -1.1545918 -16.296553 -2.1716225 10.715744 1.0983312 9.239427 -6.4237785 -5.6931705 0.4018448... |
3,564 | Harmaline is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman. | 0.0816599 3.870917 -2.5128598 -0.7216294 -0.78961897 -1.989081 -4.209507 0.42038965 -1.0772654 0.030632347 4.0324244 -4.2586055 1.5358962 10.572054 3.0427027 -0.5732909 4.1635513 1.0510539 -5.853392 4.622511 -2.8262026 -1.1289737 -0.14863878 -3.564743 -1.4962622 -0.7389131 -1.4050384 6.0912833 -1.3130138 -1.2149616 -0.... |
54,746,231 | 4-hydroxy-3-polyprenylbenzoate is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid. | -1.6005571 2.2857504 -2.3034377 -2.9230895 -2.2394452 -4.5614004 -3.4291193 2.5782773 -1.3561349 2.9525592 3.839355 -4.6793633 1.4360192 4.2445354 3.326681 -2.0388198 2.3069792 -0.8568195 -6.746648 0.2341195 -1.5655296 -3.969083 -0.79348177 -5.7076826 -0.28331268 -1.601778 0.44030482 6.090541 -2.2226753 -3.1787043 -1.0... |
23,368,901 | Pyrazine-2,5-diol is a pyrazine substituted by a hydroxy group at positions 2 and 5. It is a member of pyrazines and a diol. | -1.9972539 2.3057184 -1.1539265 0.3938533 0.6960237 -2.66227 -1.4488671 1.7682323 1.0967613 -0.1277822 1.0174972 -1.4711827 1.4668067 3.4203591 1.7632414 0.1466306 0.31057155 1.3817908 -4.766131 2.083635 -1.9767116 -1.1469784 -0.6921754 -1.4355404 -0.93365175 -0.9792157 -0.7737846 2.207764 -0.94764256 -1.8306738 -0.633... |
46,906,102 | Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-K... | -1.2484338 19.304558 5.390957 -6.1293983 -10.041919 -32.925865 1.8138773 -1.2632625 16.766472 7.0615315 2.885658 -7.190846 -13.261836 6.5301228 3.5377724 2.020326 13.520611 -8.378884 -38.308796 21.992859 -9.820291 -32.24687 -21.30219 -10.269713 -11.680471 6.9760227 9.273995 15.075928 1.9467931 -12.342064 6.876169 -11.6... |
90,657,839 | 3,6-dichloropyridine-2,5-dione is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone. | -1.4117173 4.253304 -3.8092318 -0.5338195 -1.7760392 -1.5691293 -4.835028 0.018496964 0.22589111 -0.2564805 2.7596247 -3.0953922 0.7249781 4.7656703 0.9830489 -0.022953227 1.2921796 0.95599604 -6.7089396 2.1568396 -2.197472 -3.125781 -0.56192553 -0.721889 -1.4758376 -0.20711768 -1.6454132 3.3430195 0.43232596 -2.984907... |
10,440,404 | Gitaloxin is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin. | 8.074467 13.118987 -1.7769922 -3.6809118 -7.3384967 -19.567389 -5.848797 0.3446952 12.456727 14.986479 10.293447 -9.0860195 -11.263104 24.951883 7.3460374 3.669428 21.759066 -6.9605346 -35.103184 18.494118 -12.473293 -26.762337 -21.84717 0.1531052 -20.648857 2.1407666 -1.0935705 26.440954 3.2096426 -11.250774 6.100707 ... |
6,441,519 | Cucurbitacin I 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide de... | 3.185739 6.626816 2.1253684 -2.770743 -11.003127 -13.72347 -3.041216 0.24737465 10.375463 13.343036 10.01664 -7.8768535 -4.616848 19.47124 7.4221945 -2.2460024 24.31662 -6.3420954 -27.792324 9.784317 -6.112296 -24.645885 -9.028388 -5.6065273 -14.159762 0.736164 3.3203332 21.521221 -2.8196173 -10.977387 1.1629343 -0.449... |
21,123,570 | Ivain II is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal. | 8.015104 5.8276258 0.37554124 -5.934264 -6.8440228 -10.03663 -8.622377 -0.49620372 6.3069096 6.975009 8.847801 -3.6203775 -1.9865749 8.61918 1.3240237 -0.6062618 12.362489 -2.2153664 -15.392068 6.034745 -3.4144402 -13.547916 -12.226782 -1.7810483 -11.898567 -3.2672987 0.04704094 18.697496 0.047311664 -7.8288927 5.89941... |
42,608,063 | Glyflavanone A is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, a... | -0.8860935 5.0759645 -3.6737328 -0.42142165 -1.4544157 -8.262932 -7.411355 -0.05432427 -0.9614594 3.7686987 8.843995 -8.529676 -0.2668047 14.869973 6.972303 -2.2170374 7.411525 1.0151922 -12.768492 5.435643 -2.9003127 -7.5544634 -1.1946858 -2.9391978 -1.5341359 0.78334206 -1.7251176 12.663292 -0.78344226 -4.202512 2.44... |
139,036,266 | L-beta-ethynylserine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine. | 0.6336058 2.0009308 1.1254525 -1.1512496 -2.7057564 -3.6413877 -2.5018175 -0.24911097 -1.6791444 1.924729 3.2107108 -1.8150793 1.3215578 -1.1029049 -1.4153134 -1.5635134 -2.3058019 0.87895775 -3.8145447 1.2379929 -3.067283 -1.5832562 -2.9494514 -2.708488 -1.6861802 2.1217155 0.3554107 2.0623178 -0.8663794 -3.429933 -0.... |
89,594 | (S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholi... | 0.2387282 2.8610609 -1.5087605 -1.5760095 0.45713145 -2.2532642 -5.269515 1.315338 -2.601311 1.88569 2.4832268 -3.2353392 -0.43869483 4.9887123 0.8742641 0.12595962 2.4590733 0.92366767 -2.3900714 2.7143135 -3.016462 1.5238236 -3.0626848 -2.204315 -1.3060291 0.20910162 -0.68026555 5.4265094 -1.5222012 -1.5408838 0.9544... |
6,337 | Chloroethane is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12℃), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies... | 0.45809296 0.46696773 -0.485534 -0.09950577 -0.17820239 0.76538336 -0.71334565 -0.33121902 -1.2172363 -0.050097313 1.5240427 -0.51172197 0.2796895 -0.11487928 -0.1739299 -0.19363041 0.07010918 -0.3200214 -1.5014312 0.72762096 -0.95041555 -0.7291249 -0.17853731 -0.36740753 -0.59552777 0.25489384 -0.7169834 0.9135438 0.4... |
152,984 | 3-hydroxy-2,2-dimethylbutyric acid is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite. | -0.19079024 -0.07176636 -0.7106016 -0.39699003 -4.198449 -1.2110903 0.7726225 0.56333333 -0.40730608 1.3439796 1.1847607 -1.2404139 0.51201576 1.2201905 -0.0073210113 -0.5918453 3.1176353 -0.8597365 -4.0069327 1.2389225 -2.4405308 -2.2130313 0.03937076 -3.3384004 -2.7037163 -1.1298195 1.0494945 3.6263065 -1.5407522 -1.... |
11,802 | 2,4-dinitro-1-naphthol is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols. | 1.279314 7.4130044 -0.2942786 -2.580203 1.145361 -8.47547 -6.3071685 4.1606193 -0.82845503 2.936218 8.824749 -5.8095207 0.25725794 4.8439107 3.506672 -1.2278516 0.32840452 0.31582505 -7.1122646 3.8293846 -6.019475 -5.4103985 -0.048827864 -4.530181 -1.9807239 -0.653549 -0.7806078 4.7865252 -2.1672416 -3.0991292 -4.11926... |
53,312,479 | 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester. | 0.05729625 6.263983 -2.8462572 -1.6389272 -0.71510327 -10.518847 -4.8491745 2.3661475 5.745299 3.6102717 3.7252927 -4.6784186 -2.8187323 7.9663663 0.90882003 -2.1316392 4.8895884 -2.7318769 -15.276142 5.0100393 -2.866756 -7.7295375 -5.7678957 -2.189625 -5.410906 -2.8122494 -0.45829973 6.223805 1.016994 -5.415503 1.9575... |
11,638,767 | (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z... | 3.614869 8.558317 1.2705041 -3.9570172 -2.555212 -6.869993 -6.022008 0.3731823 -9.371047 8.924959 13.384388 -6.364564 3.9727056 3.3061519 3.4734054 -4.2769213 6.659608 5.4311137 -13.816096 4.2515445 0.031697534 -2.4153001 -1.2046905 -8.045787 -6.4919376 5.9620676 2.0243812 12.560756 -3.353711 -6.651828 0.059661828 -5.9... |
70,678,589 | Dermatan 6'-sulfate anion is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate. | -2.0082805 5.481322 2.4017665 -1.0857893 -0.65101284 -20.779251 2.130384 1.4419358 10.514133 4.8172154 2.2716434 -5.1592445 -8.139563 3.978942 4.6295195 -4.8355 1.9844878 -7.390935 -20.488901 10.210611 -8.41888 -14.105687 -9.854068 -6.0273347 -7.115739 1.5463556 2.9527042 6.0499077 -1.2718002 -5.2234344 -0.6062501 -2.9... |
23,392,971 | 5-dehydro-L-gluconic acid is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conju... | -0.45752472 5.6576986 1.1126173 -2.9232435 -3.6806548 -7.7288127 -1.8247395 1.1074504 -1.3055583 1.1992477 3.9426084 -5.382699 -0.84181017 0.3139479 -0.8271445 0.22514439 -0.25963122 -0.5180927 -8.303383 3.447694 -4.3916135 -5.7416544 -1.7064177 -4.4837933 -3.164406 1.7238505 2.156839 3.5400915 -2.1287148 -4.38805 -0.2... |
10,430 | Isovaleric acid is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate. | -0.56204575 0.8788034 -1.1154914 -1.4277711 -1.1522042 -2.4011774 0.11542916 0.3319298 -0.86023253 0.3222886 0.21937206 -3.176809 -0.38044783 0.6341898 -0.3917489 -0.5470974 0.13644467 -1.3402282 -2.8196726 1.2911577 -2.0087526 -1.6658515 -0.25741524 -1.9813576 -0.8241792 -0.75951695 0.46172845 2.8209343 -0.9844565 -1.... |
643,792 | Isocrotonic acid is a but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of an isocrotonate. | 0.4280413 1.0286976 -0.36253256 -0.9474391 -1.6468858 -2.6382542 -1.7163168 -0.16478269 -1.5251226 1.1416732 3.0663095 -1.5397348 1.8174746 0.53136784 0.32354632 -0.6121032 1.3465239 0.01588849 -2.915246 1.5755076 -0.2476784 -1.3676525 0.18652764 -2.6603038 -1.7423288 -0.3540506 1.600535 3.1504612 -1.302116 -1.443485 -... |
138,911,167 | N-acetyl-S-(2-succino)-L-cysteine is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tr... | -1.8919903 3.341888 -0.48116285 -4.118458 -1.8671174 -7.8130608 1.4211383 1.7409675 -2.1989243 1.4358134 2.5761333 -4.854268 0.9895136 -1.7586126 -0.29493466 -2.5444977 0.4015295 -1.115248 -6.651529 4.3300776 -3.7194564 -5.0685472 -2.4912622 -5.791255 -1.8769178 0.8012289 3.363838 3.8806868 -2.7159035 -5.593825 -1.6216... |
115,163 | Pivmecillinam is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam. | 4.83147 3.566961 -4.3717217 -2.883555 -8.598334 -1.6417477 -3.280781 1.7851069 -2.2862709 6.8381743 6.5183115 -5.466529 0.3631115 4.6029644 -1.9967479 -1.5119394 12.459472 0.8939523 -6.809456 3.300794 -1.855629 -1.7188541 -5.768591 -4.008091 -6.0214844 -2.222374 2.2336287 11.29165 -4.0480304 -6.89571 1.113047 0.8800783... |
51,041 | 2,2',4,5-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes. | -2.6318161 4.33421 -3.9995568 -2.5625188 2.7824197 -4.0191617 -8.934004 0.23457983 -2.1093044 -3.448039 5.6212955 -4.0975466 -1.2696475 3.6135592 2.2452013 0.99180883 1.7779136 0.3819847 -10.320316 4.206541 -5.6944075 -2.9308136 2.7514808 -4.4528756 1.2673556 0.35139522 -2.868174 5.02574 1.4697223 -3.5871348 -3.0832825... |
25,245,205 | 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4... | 5.3992615 21.51938 -0.53987217 2.4420204 3.3596838 -24.297863 7.8683934 10.919898 11.000322 6.9498577 8.329869 -6.5450974 -6.865224 12.803423 2.583144 -0.65205413 7.281552 -1.6279202 -25.863768 19.357098 -13.9840555 -15.949177 -18.103683 -2.9722977 -15.383861 1.9264358 0.1819877 9.839367 -1.9493206 -2.6191542 -1.598688... |
5,282,151 | Vitexin 2''-O-alpha-L-rhamnoside is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a... | -4.6545124 8.001542 0.57226515 -2.9021783 0.97524667 -22.251421 -3.922726 2.3846421 7.962144 3.9065711 5.295797 -11.762016 -7.303578 18.48397 11.026412 -1.6470982 9.8619585 -5.3658524 -30.143518 12.548539 -8.644249 -16.257635 -6.319239 -8.812852 -4.322194 1.8669431 -0.39447513 11.685184 -1.3007278 -5.964201 0.9681097 -... |
136,273,291 | Poly[d(Tm(5)C)].poly[d(GA)] is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodi... | 14.280662 38.275505 -6.134338 -0.6797452 8.473984 -40.536808 -10.678197 27.780842 26.155888 15.026541 19.340694 -30.251299 -5.6429014 41.699276 8.268591 -4.812256 15.77583 -1.20084 -63.578247 28.499487 -21.844666 -26.527544 -36.60777 -11.785607 -26.734589 -0.06364522 -6.8864884 27.193752 -2.0675957 -24.686436 4.1455 7.... |
9,906,026 | Fagopyritol B1 is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol. | -2.2946348 7.256686 3.2428906 -0.32101685 0.106386796 -17.519659 2.1830912 -1.6465684 10.531837 2.8851712 -2.1001866 -5.2173834 -9.43132 8.01454 4.102191 -0.68749636 5.121305 -7.273335 -20.961218 9.343154 -4.5832195 -12.728113 -7.8458824 -3.5984743 -8.377637 3.1768916 2.159987 3.9904234 2.6684608 -4.28236 1.2548324 -0.... |
12,136,679 | Ajugalide C is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide. | 4.275011 6.539759 -1.267935 -4.6595287 -6.53613 -6.889963 -8.280328 0.71496403 4.15513 6.6315217 9.558228 -4.9039907 -0.36851245 9.230025 2.5165613 -0.034937367 10.404925 -0.09152558 -13.182717 3.5537958 -1.5958843 -13.649243 -11.376011 -0.84356713 -9.033257 -2.252322 -1.0013587 15.49757 0.43101376 -7.2904124 3.8875532... |
6,913,738 | N-oleoyl-L-glutamic acid is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-). | 1.5783844 5.0427012 1.0330956 -9.045394 0.22723588 -6.431594 -1.9399452 6.597694 -6.333875 3.9463532 5.522096 -9.016702 2.3845255 -3.5855885 -1.6256227 -5.7531323 0.839235 4.85123 -10.175127 1.321641 -5.5686502 -5.6492825 -0.7736963 -13.675625 -3.053066 7.302049 2.8511806 8.769557 -6.7634616 -8.270396 -0.33446312 -5.85... |
25,245,358 | 2-ureidoglycine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is a member of ureas and an amino acid zwitterion. It is a tautomer of a 2-ureidoglycine. | -0.10193539 1.5203692 0.60084605 -2.7989933 -1.4822413 -4.1142354 -0.54053605 1.5235244 -1.6772746 1.3082628 2.903495 -2.4775252 0.3515037 -3.3291972 -1.5939968 -2.6607559 -2.0219216 -0.6753954 -2.6653218 1.0384444 -3.6343763 -2.713157 -1.9981691 -2.5760381 -0.56161547 1.3387061 1.6150751 0.5137775 -0.54981756 -3.23745... |
333,293 | Cys-Gly disulfide is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion. | -0.5731646 3.679891 -0.6255419 -6.480755 1.8794217 -8.616338 0.19902056 4.2302074 -4.2794104 2.1477382 3.3584251 -6.677979 2.0956209 -4.529129 -1.4656277 -5.720934 -1.356554 -0.84368145 -9.327579 6.7720313 -6.6820683 -6.154727 -5.2056823 -9.463811 -1.8050265 5.488654 5.061821 3.5806732 -5.456981 -7.686414 -2.1597137 -2... |
4,398,214 | 2-naphthoate is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid. | -1.3471823 3.3731697 -0.9030938 -2.2302246 -0.029760562 -5.6631455 -3.9887707 3.1271029 -2.7955985 2.1692348 3.5301325 -3.005798 0.47915536 2.6556566 2.6591597 -1.7489647 0.9906911 0.6945151 -4.4030085 2.3813417 -3.8905535 -1.483882 0.44281772 -4.333995 1.6285021 -0.5243399 -1.3090558 4.0844684 -1.682885 -3.9144034 -1.... |
68,340 | Taurocyamine is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion. | -0.5697357 1.7515757 -3.3717704 -0.35158437 2.1704106 -5.749593 -4.0490317 1.6243862 -3.0928414 4.7226086 3.5884676 -6.4145107 -0.94231266 -1.1037331 0.9028166 -3.631644 0.25956404 -1.8757108 -6.9092093 2.4179013 -3.360091 -0.29663634 -1.8241377 -3.023915 0.14636882 0.36998028 -0.35300255 2.7228572 -4.819862 -2.799232 ... |
656,837 | Ribostamycin sulfate is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+). | -1.2861323 10.467738 -0.59656227 2.7285337 2.8681822 -24.225906 -2.3773398 -0.29555163 10.664201 5.540722 -0.16505893 -8.723662 -13.52225 8.451697 4.7432637 -1.8992151 5.185431 -8.748626 -30.55205 14.777234 -8.904498 -16.458582 -12.111699 -5.208988 -10.199985 5.11986 -0.8199637 6.9767475 -0.557779 -5.11364 1.6922516 -0... |
25,010,755 | N,N-dihydroxypentahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate. | -0.89374757 1.6515391 0.24879283 -2.4595673 1.7261251 -4.8747234 0.3557094 2.1165817 -4.5575757 4.000395 2.1882894 -5.972245 1.0938171 -0.8493713 1.0514864 -1.2909168 -0.3217714 -0.06918231 -6.6918273 2.273311 -5.336069 -3.657211 -2.10888 -8.674029 -1.5229173 6.572172 0.29455465 5.8754253 -2.290302 -5.437964 -1.4704639... |
12,249,889 | (S)-verapamil hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride. | -6.3627114 2.1633613 0.0049665123 -1.7835793 -1.0421745 -5.715355 -9.230227 -1.6729051 -5.2352104 5.2651086 9.947692 -11.146805 3.6529405 15.546334 6.2991834 -1.6877828 6.832311 1.4143863 -17.681818 8.7225275 -3.2850754 -0.7380231 1.9743214 -12.713811 -5.1470866 1.9974718 -3.0089178 16.12317 -3.016585 -5.688987 5.21816... |
5,755 | Prednisolone is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metaboli... | 2.6314375 6.465775 -2.1415117 -1.5252326 -6.2796884 -8.550438 -4.4408994 -1.385193 3.482489 10.215607 7.250854 -6.0979857 -3.2593007 9.623902 3.7224836 1.2377815 10.844248 -2.6098766 -11.942494 6.190789 -6.0232134 -12.680079 -9.046142 0.95721483 -6.273045 1.982669 -0.3446095 12.739825 0.44479 -6.5780725 -0.78885293 -1.... |
146,672,381 | Sn-3-O-phytanylglycerol 1-phosphate(2-) is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration. | 3.6924014 5.712035 0.4985079 -10.405459 0.0068479925 -7.3553295 -1.0403738 6.934205 -3.5303648 3.8688314 5.50083 -13.363748 -1.2657822 2.6254928 -2.019362 -5.8047533 -4.1410995 -0.60447437 -9.708727 2.3851945 -12.373496 -6.1889668 -6.4044943 -11.283828 -8.180219 4.347437 1.4275202 12.863427 -7.467577 -6.807293 -0.00258... |
9,860,619 | Pomecin A is a polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp., It has a role as an antifungal agent and a plant metabolite... | 1.7410712 4.753321 -1.3394393 -2.8708308 -1.3801361 -3.3513496 -7.5921855 2.0645065 -5.0600777 5.538927 4.239334 -3.97087 4.0620384 0.24527426 0.4004649 -5.7298894 3.978207 4.404794 -11.846448 2.4632928 0.31418133 -0.4208777 -2.0400531 -8.317331 -3.359978 3.3893743 -0.7460614 8.437126 -4.805294 -8.473118 -1.2625412 -1.... |
7,220 | Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic. | -0.8499661 3.544713 -1.5309325 -1.5785115 1.6125445 -1.8552696 -4.4675374 1.2982943 -2.5277617 1.164712 2.5198996 -2.182201 0.8374506 3.806169 1.9389935 -1.0666938 0.36899516 1.1432142 -4.52496 1.9541979 -2.0879653 0.54320824 0.18346971 -2.8758314 -1.0960993 -0.7845932 -1.1308402 1.1159475 -0.4583807 -1.8230435 -0.4059... |
57,412,270 | 11-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid ... | 3.6162212 7.9887996 -5.2494087 -1.2915947 -2.4818964 -9.210757 -11.853687 0.70504004 2.69941 4.9560413 4.8596973 -7.252147 -2.0961363 15.635795 1.9566787 1.9351977 10.569478 1.7823309 -6.306371 6.9338803 -4.6395917 -3.424249 -9.976642 -4.4783673 -4.1552796 -0.83346176 -0.6128538 13.03905 -3.65898 -4.0860415 1.8752155 -... |
5,460,926 | L-lysinium(1+) is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-... | 0.52840304 0.63048446 2.5491858 -3.5863345 0.21055448 -3.8711638 -0.7044461 2.6588688 -1.6258211 2.1013672 4.0298314 -3.6187854 -0.2472108 -2.31652 -1.9469249 -2.341351 -3.979097 1.2979622 -1.6257534 -0.39570615 -5.0951357 -2.8123121 -3.7020512 -4.477345 -0.16667713 3.4095447 1.1125697 1.3643351 -1.198476 -2.1685324 -0... |
440,994 | Beta-D-Galp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. | -3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.81... |
15,307,925 | Pyranojacareubin is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as ... | -0.28145915 1.5083103 -4.483335 0.005438976 -2.8151631 -7.3791466 -6.7285986 3.4002624 2.5003724 5.2506785 9.878385 -10.841213 -3.0205455 15.63953 10.998783 -3.6236382 12.279604 -0.25759786 -15.837784 2.2333906 -5.024578 -13.770509 -1.2717196 0.3639374 1.9811273 1.17008 -1.9588128 13.098322 -1.1638267 -7.266023 -0.0921... |
21,307 | Carboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (qui... | 1.0789106 4.2954764 -2.9671447 -2.7661088 -0.11759721 -2.4300888 -4.1437364 1.9458721 -4.0964737 1.4586885 3.36612 -1.7171139 1.2251543 3.0338163 1.3446807 -2.241462 2.7194922 0.82054543 -4.0735183 4.0861473 -2.329153 -1.8198473 -1.8935117 -3.2969718 -0.9640697 -1.3224694 -0.48480722 3.4914787 -0.28305513 -4.2455096 0.... |
124,079,400 | Adlupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone. | -0.4651509 1.7301891 -4.2662745 -9.090345 -9.34419 -5.7067533 -5.048677 2.4842646 -1.6215506 6.69208 7.8642087 -9.099954 4.7115116 6.844675 3.8094583 -6.5121217 4.8163815 -3.09264 -14.683773 -5.3355203 1.6103303 -9.240527 -4.2248173 -7.1888776 -3.0179696 -5.9933195 2.94346 15.382732 -4.1501145 -6.3404236 -0.8206276 -3.... |
11,567,473 | Finafloxacin is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria ... | 3.1504433 6.0767283 -6.180958 -0.3439953 -1.3707049 -5.6740355 -11.630659 2.1330914 2.145343 0.8030893 3.7735157 -7.424848 -4.292409 12.356418 -2.017817 1.0102248 11.459994 2.9977448 -12.9240055 9.401639 -5.842538 -2.2341545 -5.8066072 -7.9052734 -4.27801 -1.7088203 -0.9646726 8.616713 -1.8382443 -2.7611227 3.6364326 1... |
5,282,905 | 14-hydroxypalmitic acid is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 14-hydroxypalmitate. | 1.2974797 2.854992 0.16800728 -5.3574376 0.70553744 -4.2669463 -1.6282046 4.4344854 -4.1430635 2.1950202 3.0524902 -7.631393 0.11566007 -2.1810815 -1.6252074 -3.3601506 -1.3038291 2.8055522 -6.656916 0.41998 -4.6047487 -3.507275 0.034969464 -10.054838 -1.8905393 5.299003 0.9462015 5.9627037 -4.5373216 -4.32375 0.450634... |
84,305 | Fast blue salt B is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zin... | -3.2498784 2.892811 -0.18913326 -0.9088911 2.1582918 -3.1084075 -8.407003 -2.032494 -3.2785382 2.6466172 9.626122 -9.066589 0.7571142 12.641244 6.8496237 -2.5925915 2.7695625 0.51305354 -11.9684515 6.863348 -0.578807 1.8763833 1.2938591 -3.5528355 0.66877276 -0.90455097 -5.6189084 6.0820093 -2.545731 -3.8435965 2.39736... |
5,281,877 | 1-O-all-trans-retinoyl-beta-glucuronic acid is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-... | 6.163325 8.616392 0.957138 -6.365646 -6.876956 -12.762225 -6.390446 0.3647704 -0.26687142 8.305626 12.853097 -8.513875 2.3028147 10.099214 5.8782516 -5.9344034 10.531522 -3.8346758 -17.517437 7.562781 -2.8349268 -12.443977 -7.515153 -7.9761972 -10.710065 1.8233397 7.2037644 17.24736 -2.0648952 -9.825724 -0.60660595 1.0... |
70,678,999 | 15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine. | 0.3630603 3.4955862 1.7191243 -6.85709 -0.2739097 -6.153177 -2.1592505 3.693891 -4.0382204 2.313398 4.630072 -9.525079 -1.2064474 -0.7509205 -1.9788692 -2.1461868 -3.5282931 1.5570877 -7.7427044 0.619814 -7.157404 -3.9454837 -2.45379 -9.714971 -2.092371 5.785119 1.2269219 6.6290298 -3.5578873 -4.4985123 2.0419593 -5.20... |
25,105,144 | 1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. | 0.6136391 11.796503 3.914174 -10.938322 4.4678264 -18.780867 -7.3821754 8.1522455 -3.8786654 5.9594774 7.756464 -15.577608 -3.6666908 3.3576279 0.17403552 -6.614715 0.18320018 1.972475 -24.760849 6.3683925 -14.076799 -13.368782 -5.3331723 -21.197725 -6.9160056 10.990378 3.3125503 12.425342 -6.5307193 -11.194524 2.01788... |
40,846,578 | N-arachidonoyl-L-alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is ... | 3.8245494 7.3235307 2.5719867 -8.162593 -2.4958909 -6.5239644 -5.322082 2.5395193 -9.869619 6.71731 12.88932 -6.9061546 5.1378036 -0.69372976 0.3059718 -4.9680347 3.1593215 5.7341166 -10.918748 2.206975 -3.5479295 -3.3656585 -0.067133844 -10.861015 -5.085933 5.7680783 3.3944666 11.148587 -5.453668 -7.773463 0.039727148... |
146,014,771 | Mature microcin B18 zwitterion is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor. | 2.356651 51.00495 -1.7418184 -85.177376 14.901822 -60.17219 -24.878262 53.21193 -39.657738 28.529833 37.773304 -47.820538 21.411451 -39.78864 -3.2952516 -59.272293 3.437457 0.18686642 -74.91796 47.925117 -65.420364 -74.04052 -37.380016 -84.802216 -28.744019 36.918293 61.3155 31.237614 -37.470325 -71.63107 3.1851363 -28... |
5,318,606 | Myricetin 3-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is ... | -3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.2007762... |
3,080,753 | 5-methoxycarbonylmethyluridine is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester. | -1.5182854 5.7156005 0.10818398 -0.6880636 -0.5035449 -10.126074 -0.679651 2.9382555 6.738571 0.8159011 1.6195548 -6.6213446 -2.2147427 9.57563 1.0903832 -2.3709743 4.80494 -1.5408254 -15.33084 7.0959787 -4.0455737 -7.4565773 -5.108824 -4.7645874 -3.9442456 -1.0490868 -0.05903575 5.377508 -1.0566078 -5.594536 0.4871252... |
135,397,928 | O-acetyl-15alpha-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine. | 5.498013 8.245818 -0.27772588 -3.5140061 -4.395202 -6.9565716 -9.319293 -2.2179193 -2.3304029 2.1244287 7.845471 -3.8225293 2.8540235 11.64184 1.9752634 -0.1416975 10.32476 1.7396702 -6.6169734 6.7296767 -2.1791635 -0.79398626 -4.480546 -6.350428 -4.0593786 -4.983711 -0.11777043 12.215882 -2.158946 -3.2722168 -0.757402... |
91,846,061 | Alpha-L-Fucp-(1->6)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. | -3.818748 8.295058 4.251258 -0.38312513 0.8269479 -24.197828 2.935104 -1.4212763 14.823242 5.0369105 -1.1497688 -5.9727297 -11.764389 8.537253 6.058118 -1.9715066 6.8014216 -10.673303 -29.425613 13.175447 -7.065012 -19.716356 -13.117376 -5.754179 -11.202582 3.2974374 2.770181 7.148534 2.5049837 -8.09 2.8233073 -1.87554... |
91,855,946 | Beta-D-GlcpNAc-(1->3)-beta-L-Fucp is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-L-fucose and a N-acetyl-beta-D-gl... | -3.4561813 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699881 3.899209 -0.515062 -3.9512262 -8.108229 5.4282117 4.0584936 -1.1606268 4.902936 -7.8087983 -19.57324 8.76537 -4.9800825 -13.791971 -8.998228 -3.7094967 -6.8084745 1.9226274 2.1020977 5.0360403 1.6972651 -5.5896997 2.3497534 -1.... |
517,165 | Ammonium acetate is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and ... | 0.35745847 0.43092167 0.1798167 -0.9418103 -1.7043806 -1.7444047 0.25820658 0.61363757 0.15041253 1.0789936 1.4500048 -0.67068547 0.062026832 -0.66382474 -0.09487695 -1.4515184 -0.4173857 -0.5744817 -1.0341462 0.2890366 -1.1474359 -1.7999305 -1.0729264 -0.82524997 -0.59660554 -0.25383544 0.7110178 0.97073644 -0.430484 ... |
80,086 | Alverine hydrochloride is the hydrochloride salt of alverine. It has a role as an antispasmodic drug. It is a hydrochloride and an organoammonium salt. It contains an alverine(1+). | -1.1284064 5.055983 -0.03718262 -3.465322 3.4245524 -4.4962654 -7.152595 4.097049 -8.813787 5.0610356 3.7449467 -4.9622817 1.7827506 3.7972207 3.0594406 -4.1970325 2.0254579 1.8992606 -6.7517023 2.821311 -5.239498 -0.7222962 -1.0487735 -9.370943 -0.042174682 3.4869125 -1.019877 6.2231007 -2.1915448 -5.8104863 -1.912212... |
20,083 | Octan-2-ol is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol. | 0.67713046 1.4473834 0.26643783 -2.3715575 0.059001476 -1.2413416 -1.2936993 1.3398601 -2.4480724 1.0770321 2.2110848 -4.2217464 0.23166075 0.057185173 -0.755828 -1.0476817 -0.8443972 0.21299243 -3.781401 -0.073841326 -2.6707714 -2.1217325 0.12425594 -4.014294 -1.099766 1.5690974 0.10716125 3.0710342 -1.9127526 -2.4222... |
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