CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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65,237 | Neocuproine is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator. | 0.22278868 5.7189565 -3.2696185 -3.0292952 1.619626 -3.6657581 -6.62712 4.8929834 -1.7884109 3.5336554 5.1432147 -7.1890907 1.6021543 9.743904 2.9930987 -3.4803174 1.1819305 0.26277974 -8.832843 2.0136464 -4.0422025 -1.719374 -0.6025448 -3.9676206 -0.8753412 -0.28099254 -1.8391045 6.161523 -1.5543102 -4.3259974 0.58853... |
91,825,568 | O-3-methylglutarylcarnitine is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has a role as a metabolite. It derives from a 3-methylglutaric acid. | -0.33010933 1.9771796 0.26079357 -4.6815143 1.3353497 -7.5655828 -0.6695906 1.5954841 -3.1734831 1.7635919 3.2827635 -6.4338803 0.46504357 2.5174963 -0.46921152 -3.0305426 -1.4524195 -0.45332858 -9.86303 3.3309796 -4.4433217 -6.4406667 -0.08713646 -4.638675 -3.3290877 1.9246138 0.7584265 8.539375 -2.3709946 -7.278985 -... |
7,510 | 3-pyridinemethanol is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol. | -1.6866242 2.4003844 -0.021012306 -1.9876845 1.2880843 -2.449274 -4.044245 1.364121 -1.5339575 1.7819359 1.5262768 -1.8834827 0.58629507 2.966318 1.5876634 -0.8886922 0.15513995 0.6018067 -3.4969795 1.5176275 -2.373881 -0.4352063 -0.7162892 -2.4866521 -0.7016432 0.20967719 -0.44795525 2.9013572 -1.4762675 -1.6624553 0.... |
522,341 | Dodec-10-yn-1-ol is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol. | 1.0227152 1.5890783 1.0413636 -2.2985306 0.60184413 -0.66403985 -3.2184305 1.6389685 -2.4917448 3.2676265 1.8399532 -3.7783997 1.1437731 -0.885063 -1.3399733 -3.2220602 0.33733743 3.3463745 -5.986444 0.2362643 -0.73388696 -0.19605465 -1.3278816 -6.969514 -1.5448737 4.1495023 -0.70595276 4.8907905 -3.5886905 -4.384637 0... |
73,062 | Ent-kaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-... | 8.498496 6.636192 -0.8314151 -2.4983122 -4.5275655 -1.2714596 -4.073385 -1.6559197 -0.4868561 7.425637 7.729532 -5.6625633 -1.5338337 9.486963 0.4993531 1.0233533 14.024583 -1.8122535 -5.5202947 5.5013757 -3.1141267 -7.274365 -8.692897 0.6364325 -7.093207 1.3464677 0.28050655 12.087437 -0.035964042 -3.106667 2.5539184 ... |
14,522,145 | (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S... | 3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 ... |
5,040,063 | 4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta... | -2.1822805 5.8265834 -2.9548726 -5.869278 4.2270007 -9.992239 -10.06804 5.939865 -7.0094776 2.6918833 8.280674 -10.836841 4.0939655 13.785561 6.338346 -2.9983397 3.7816565 2.5829582 -12.46131 5.0468745 -6.411699 -3.1344113 0.9657872 -11.649182 2.8387282 -1.6389546 -0.87579507 9.639768 -5.9387197 -3.8912451 -1.711366 -0... |
1,595,403 | Gly-Asn zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn. | -0.18834537 2.1437435 1.4680908 -4.7356644 0.21896876 -5.889535 -1.0444758 2.9333735 -1.9038517 1.9347484 2.7179966 -3.5549338 -0.0970622 -4.1322427 -2.0729856 -3.778973 -1.4391191 -0.7090887 -3.726592 1.3694265 -4.860361 -4.3292365 -2.8028986 -3.7608204 -0.69888884 2.3170931 2.7889972 1.7685504 -1.7996604 -4.538491 -0... |
131,204 | Pantothenol is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide. | -0.16649844 1.9913015 2.5294023 -3.7287042 -1.0985316 -3.287591 0.115134 1.764331 -1.8033016 4.150058 4.2582846 -1.7988639 0.3141405 -0.34653854 0.4081938 -3.1196036 2.8231187 -0.45442528 -7.365821 2.0450788 -5.068576 -4.5571384 -1.7893169 -6.450807 -4.1503196 1.6921797 4.290268 4.685825 -3.088945 -2.8756142 0.3162902 ... |
86,289,780 | Oscr#20 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic ... | 1.3387412 3.4280598 0.83886975 -4.214271 0.67516184 -7.419654 -1.1140563 3.4043431 0.9641114 3.2256415 1.554348 -5.1424084 -2.9519615 1.5197256 0.3056686 -1.3053404 2.1423252 0.84227693 -13.100374 3.4708502 -5.112593 -8.278811 -3.430322 -9.061875 -4.660989 5.216228 0.5059355 7.848603 -2.7824073 -4.575783 0.8213323 -2.8... |
473 | 4-methylthio-2-oxobutanoic acid is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate. | -0.31504396 1.7143357 0.60171586 -0.5533345 -0.30146375 -3.454451 -0.78648293 0.53676635 -1.718126 2.4654663 0.5808805 -2.4831743 0.8188715 -0.43076345 0.36036158 -1.0133 1.433288 -0.9940139 -3.6374965 1.879897 -1.8012351 -2.886746 -1.6978781 -4.5472364 -1.2130063 2.4076211 1.3433207 3.6719751 -1.921207 -3.8433616 -2.0... |
161,671 | Withanolide D is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is ... | 6.080096 6.4196897 -4.2936444 -1.7176019 -8.721756 -5.9953785 -7.8673477 0.44771203 4.3177624 11.459375 6.686296 -5.2355685 -0.29084423 16.685686 3.5485644 -2.6994379 15.833337 -2.0773735 -16.790472 6.077767 -5.3845367 -14.170791 -8.915597 -0.6832746 -10.38635 1.453474 1.661485 18.67969 -1.166853 -7.817916 1.3747813 0.... |
160,434 | Malate(2-) is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It derives from a succinate(2-). It is a conjugate base of a malic acid. | 0.84824586 1.957926 1.0063236 -2.2275457 -2.1873384 -4.8601127 -0.04715097 1.7394366 -0.7206476 1.4305743 1.4226173 -2.0786521 -0.116783515 -1.4521103 -1.6740204 -1.9751514 -0.96072024 -0.43431756 -2.9374013 1.5243984 -4.204005 -4.3344574 -1.7380286 -3.2885325 -1.3013787 1.2081492 2.1838944 1.8495088 -0.7814288 -2.9893... |
54,672,240 | Purpurester A is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an a... | 0.22598156 2.0019267 -2.0576386 -1.9956179 -1.8795873 -1.8436913 -1.1636838 1.4597626 1.1834279 0.4271844 5.6835914 -5.8901696 2.0622942 8.069952 3.402954 -1.5233004 5.9866185 0.15990856 -8.98682 2.0108342 -0.91752887 -6.0240426 0.5932691 -2.580416 -0.4959836 -0.787491 -0.41647148 7.586888 -1.8445882 -3.4483485 0.58086... |
50,994,225 | Cornusalterin E is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone. | 4.102959 3.631169 -3.3556938 -4.094895 -5.8749585 -4.7472696 -6.0599384 0.5498973 0.9657463 10.215321 8.5498905 -12.27966 -2.6385248 13.675169 4.4157605 -1.718915 9.479579 -3.9975836 -10.415799 3.3888416 -8.330493 -13.651789 -8.093697 -0.80938876 -7.910909 3.6795514 0.04008454 17.851774 -2.139208 -9.772116 1.5210497 0.... |
164,701 | L-serine O-sulfate is a non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is an O-sulfoamino acid, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-serine O-sulfate(1-). | -1.152442 1.9707289 -1.4597181 -0.8284227 0.1274603 -6.277818 -0.31328696 1.6904037 0.36918974 0.8646407 3.0750804 -3.8828866 -1.2533238 0.63345987 0.96813095 -2.1581175 -1.3643326 -0.9770825 -7.131242 3.478173 -4.248904 -3.272931 -1.3304868 -2.6582353 -1.1243486 -0.34219238 -0.5957747 1.3106407 -3.2088127 -2.1367626 -... |
2,771,919 | 2',4',5',7'-tetrabromofluorescein(2-) is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-t... | -3.8065605 1.3422093 -4.460563 -3.871452 -2.8541176 -8.429729 -4.53819 8.587184 0.09596893 0.6283772 3.14002 -9.187622 -2.497214 13.714751 6.113404 -1.8647252 6.8323426 -0.4518172 -16.46388 2.8845263 -10.047312 -4.8670163 -0.38598135 -8.987813 0.79847026 -1.304406 -4.557625 10.827115 -0.36656788 -3.099288 -2.7219555 -2... |
71,306,348 | 6beta-({5-[(p-aminophenyl)imino]pentylidene}amino)penicillanic acid is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a ha... | -0.6223476 3.3106985 -6.562062 -2.100127 -1.0063493 -7.6673455 -5.065217 1.8035659 -4.5826025 7.921127 5.327687 -9.410401 1.5969824 3.7391999 2.0918458 -3.5133195 5.8222837 0.6376773 -11.641712 3.4231327 -2.2829776 -4.8423576 -2.3420067 -4.8256264 -1.6942805 0.88187927 -0.6352076 6.8184032 -5.0264254 -9.366801 -1.94932... |
1,489 | 2,4-DB is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an a... | -1.9330776 3.0362825 -2.1459594 -2.7457433 1.3788246 -3.7040455 -5.427601 1.171176 -1.8096104 -0.93926376 3.3120487 -4.133716 -0.5311321 2.0196128 0.9919484 -0.537586 1.3958023 0.9027027 -8.915834 3.2870793 -3.6604095 -2.6926124 0.8677097 -5.5502977 -0.3815435 1.3534249 -1.112699 5.6681495 -1.2809764 -3.4415722 -1.5207... |
58,978,532 | Perindopril(1-) is a monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a perindopril. | 7.1981125 6.1964607 0.4497237 -6.581995 -3.5529397 -7.1786695 -5.2948303 2.1816955 -4.0814586 3.9141881 6.949521 -6.932246 0.79444337 0.39166856 -3.3647556 -1.7855054 3.4988198 0.5679604 -4.4246135 5.1563897 -6.672467 -1.682887 -5.6817064 -5.9631014 -5.672867 0.21423331 2.9791322 9.336053 -3.5582893 -5.4133463 1.567456... |
28,125,539 | (S)-haloxyfop-methyl is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl. | -4.0019803 6.9481473 -1.6950146 -3.4390957 2.6087744 -7.269315 -10.581745 -1.0856329 -2.6608164 0.8156538 9.451555 -6.1472616 0.040940605 10.380374 0.6886843 1.5297686 3.609128 -2.6465006 -14.224701 8.150618 -10.946907 -0.8283024 2.7871883 -8.148682 -5.3799863 -2.351212 -0.3687339 9.208905 0.30064502 -2.4666731 -0.7469... |
5,546 | Triamterene is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker. | -0.023207009 9.4350195 -3.5466015 -3.3639739 3.2629526 -6.389559 -10.312429 4.9220138 -1.0524075 5.576012 5.287974 -8.805984 0.11610233 9.3125105 3.1338632 -3.6171336 0.81200725 -0.46904206 -12.98664 2.0657563 -3.924783 -1.6271768 -4.2292566 -3.3589003 -3.6350493 -0.8006964 -3.7189007 4.534245 0.26145917 -5.20354 1.292... |
132,282,048 | Jacobine N-oxide is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a ... | 3.613084 5.810569 -3.153419 -1.7751797 -4.4087768 -4.6434274 -7.172657 -0.19803466 5.808462 5.2102995 5.3659554 -3.168939 -3.8801954 11.8930435 0.9789348 -0.39295343 10.520595 -0.01576095 -8.853534 3.84097 -2.053893 -11.178918 -11.609914 2.0702438 -6.583302 -0.9759689 -2.0647821 10.587708 0.42526573 -4.55815 3.407327 -... |
117,072,652 | 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glu... | 2.385009 7.948567 -1.6825309 -2.2670915 -2.9654875 -14.888762 -4.22826 -0.12754363 5.435249 5.7857723 4.259163 -7.359912 -4.359381 12.930115 4.6896553 0.5609138 9.53841 -3.0859914 -17.016884 10.19669 -6.685062 -11.289683 -8.208456 -5.6027827 -6.7169237 2.5561335 0.5381076 12.555725 -0.022185564 -4.9518027 1.186786 0.78... |
5,850 | Pentolinium ion is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion. | 8.900288 4.604731 -1.3756647 -3.2080278 -0.35228002 3.2747126 -5.9650016 0.622519 -4.537355 4.0791554 4.4812326 -4.2451696 0.42309424 3.5177906 -3.029551 1.4013968 4.5129156 2.4014714 2.9961305 2.160337 -1.4001812 3.104067 -6.9568176 -5.464367 -1.907936 2.6850085 -0.9900765 10.168219 -3.542272 0.2320165 2.124588 -0.239... |
107,738 | O-propanoylcarnitine is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid. | 0.30468222 1.2168974 0.8716869 -3.2029724 1.586817 -4.747927 -1.0559428 0.76445186 -2.9920704 1.6353012 4.2996726 -4.304732 0.6088107 2.2636473 -0.4134944 -2.477035 -1.2914429 -0.09056021 -7.2548394 2.016641 -2.5179884 -4.884248 0.036123484 -2.5934896 -2.278144 2.1128578 -0.0050767325 5.777337 -1.1186211 -6.1993656 -0.... |
9,543,329 | N-hydroxy-2-methylpropanamine is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine. | -0.3581465 1.0027059 -0.2572444 -2.1725862 -0.20669955 -0.9734777 -0.43314222 0.3139693 -1.6084175 0.34994805 1.9217591 -2.8797317 0.1572166 0.54861283 0.30754715 -0.5950613 -0.65795624 -1.4231172 -2.6017473 1.0546308 -2.3815134 -1.1692833 -0.8066444 -1.6700428 -0.9833473 0.2400575 1.0899596 2.2709966 -0.7791432 -1.573... |
7,058,075 | 16-hydroxyhexadecanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has a role as a plant metabolite. It derives from a hexadecanoate. It is a conjugate base of a 16-hydroxyhexadecanoic acid. | 1.8220539 2.5068638 2.2649229 -6.2523756 0.8494543 -3.9576485 -1.3897804 5.000212 -3.8973227 3.116327 3.4364812 -6.423276 -0.19627094 -3.0606177 -2.1511273 -4.2705355 -1.7461569 3.8404748 -6.039618 -0.42742774 -5.16797 -3.5122564 -1.3497604 -10.944929 -1.534733 7.076658 1.0877326 6.3239956 -4.219784 -4.437683 -0.202024... |
1,989 | Acetohexamide is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea... | 0.87586486 3.393888 -3.0063365 -4.3741117 -0.27514428 -5.6676283 -4.9726763 3.70245 -4.4190154 3.901554 6.9387712 -5.157189 -0.35001102 1.914927 1.4325259 -2.0873764 3.6348276 -0.73123324 -5.7832236 4.5080943 -6.206561 -2.6473417 -3.7469912 -4.8410006 -0.66114444 -0.70363784 3.0231214 7.8827987 -3.3623946 -3.9859633 -0... |
90,659,849 | MS-566 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417. | 0.9313439 8.125414 -5.9232826 -4.7236953 -1.3133649 -3.3470557 -9.507253 2.4769366 -1.8336055 1.5042903 6.42568 -8.380086 2.4845266 13.687318 2.3373625 -3.3010728 5.128383 0.7535521 -11.6998625 5.7904797 -3.1188188 -1.7137139 0.59353185 -6.1461787 -3.0252671 -0.9807196 -1.9639184 8.250929 -3.2827933 -6.252342 -0.752801... |
160,717 | Questin is a dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. It derives from an emodin. It is a conjugate acid of a questin-2-olate. | -2.6167498 2.6070597 -2.965145 -2.868162 -1.4277507 -5.6839013 -4.291224 1.2043871 0.47500008 0.000950858 7.2069225 -8.723427 1.6739464 12.208453 5.843404 -0.6975813 5.0265512 1.9916904 -10.47948 3.975028 -1.3218955 -5.558185 2.7058063 -4.766396 1.5479459 -0.75079393 -1.20305 8.249753 -2.8339157 -3.5801136 0.006750047 ... |
5,054 | Resorcinol is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols. | -1.1579851 1.0147489 -0.4123357 -1.5555979 1.1992218 -4.0975676 -2.0339565 1.1389384 -2.1965036 0.7384732 2.4607637 -2.5406399 1.1719502 3.370584 3.0477965 -0.2059069 1.3160726 0.30684072 -4.165478 1.8091279 -1.4083707 -2.3298378 0.76010716 -2.9758961 1.3583103 -0.4062999 -0.4184146 2.3229237 -1.0276506 -0.9659054 -0.8... |
56,927,953 | Erythromycin C(1+) is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of an erythromycin C. | -2.8204226 6.410957 -3.4000468 -2.0858984 -7.3958406 -13.982883 1.6312356 -1.2738585 11.581572 10.799533 6.7435064 -5.9429474 -12.410855 19.21109 6.531414 -0.6469017 17.116922 -7.8841977 -34.1655 11.131235 -6.9058175 -26.978247 -14.885071 3.4314737 -11.360809 4.8570914 -2.3056056 15.085179 3.4516282 -15.174676 7.823955... |
9,543,540 | BML-210 is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid. | -1.0741534 6.8136106 -1.238495 -7.123032 3.3865654 -7.5132675 -6.62627 5.874188 -6.5538616 2.686615 4.3924036 -4.6611366 2.4157612 -1.0279044 2.1118436 -5.088577 2.166701 1.8330772 -9.502128 3.7832346 -5.904172 -4.375372 -0.781559 -9.08384 1.3105047 2.0344033 1.1210815 5.825661 -3.706834 -8.567845 -2.0377824 -3.942861 ... |
5,366,415 | Metam-sodium is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-). | -0.033310644 0.03509058 0.52754104 -0.053623922 0.7606549 0.05199678 1.5223029 1.230631 -1.84441 2.2103696 3.436772 -1.0937228 1.7888541 -2.4581594 0.7463415 -1.9161801 -0.75162375 -0.8432833 -1.6646811 2.7547896 -1.8959806 -0.87534684 -2.8081927 -0.85749274 -0.6374368 0.8351102 1.2113627 -0.7837315 -0.4378882 -3.12850... |
11,647,495 | 1-oleyl-sn-glycero-3-phosphate is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-). | 4.0947833 8.719865 1.8489187 -6.347481 2.557169 -5.9872866 -2.5233707 6.4511065 -4.601459 5.2334223 8.455488 -7.777811 0.9548377 -0.5473407 -0.84328866 -3.6656375 0.023226663 6.17715 -12.859159 1.9212112 -6.597705 -4.847398 -2.28352 -12.718305 -5.9055843 7.2395725 0.23917371 10.722025 -6.47885 -5.6350107 0.71898013 -3.... |
44,602,472 | Benzylpenicilloyl-butylamine is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin. | -0.26286265 4.8582006 -1.0963963 -5.733118 0.9622832 -8.248488 -2.1951344 3.2750018 -5.470968 3.9890497 4.568055 -5.5888543 1.3974155 -1.2904385 1.0475068 -5.161248 3.225569 0.024906438 -8.047056 4.681517 -6.5856237 -7.696141 -1.0072317 -7.3579035 -1.5229646 3.2222946 2.6183248 3.3780508 -4.354468 -8.570121 -1.9297167 ... |
42,626,465 | Lanthanum-139 atom is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2. | -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... |
49,792,037 | Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from a Man-beta1... | 4.574287 27.689432 8.918108 -15.717294 5.5957665 -44.46556 -1.1587216 13.671059 5.8684916 11.007194 12.501054 -29.579788 -12.752592 8.409543 2.0806496 -8.00337 2.4895487 0.14883186 -56.54069 17.491386 -26.058016 -31.576906 -14.731177 -34.768322 -22.764572 23.548538 5.8013153 25.274418 -9.95199 -20.597927 4.581931 -10.5... |
44,558,888 | 1-linolenyl-2-linoleyl-PAP is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid. | 4.5335903 15.130224 3.6215124 -14.066201 -0.009961486 -10.882725 -12.976789 6.6430135 -17.728329 11.486179 20.454098 -11.881197 7.685448 -0.7441809 2.2263136 -8.434769 5.6574683 12.764053 -21.332815 2.413871 -5.778236 -2.2819388 2.3903568 -20.436485 -7.283477 10.128138 2.1989317 20.82378 -10.103962 -12.8759365 0.628161... |
91,861,119 | Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->2)-alpha-D-Glcp is a glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp. | -2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.340042 -0.9788817 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721106 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.7605796 2.215778 -1.19... |
12,304,080 | Corynomycolic acid is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid. | 3.2915542 4.777391 1.8289044 -10.1822605 2.9423563 -7.1590843 -3.304038 8.890708 -9.038518 4.5151057 7.4757547 -15.247705 1.2967952 -4.7559347 -3.4260306 -5.449444 -4.093076 6.9372826 -12.960951 -1.0311272 -9.528863 -6.144379 0.45191473 -20.061426 -3.110039 12.197045 0.72953475 10.896125 -8.820388 -8.261575 1.6847903 -... |
26,741,774 | (S,R,R,R)-nebivolol(1+) is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,R,R,R)-nebivolol. It is an enantiomer of a (R,S,S,S)-nebivolol(1+). | 1.0787404 10.127328 -3.106989 -2.4704034 -0.18482503 -8.94447 -12.329139 3.1927388 -3.3394928 2.829804 6.8624945 -8.132285 -1.6661041 12.80036 2.2506616 -0.74655896 4.342731 0.30516082 -11.965625 8.442389 -10.657954 -5.767648 -6.1374702 -7.4915915 -3.2991486 4.72096 1.0580714 11.2211895 -0.45284665 -1.8935443 4.365206 ... |
5,842,956 | 1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibit... | -1.2118248 6.6950192 -2.8200948 -1.6443212 3.4276557 -7.702633 -12.673761 -0.13374785 -7.6855893 6.4797125 5.308495 -5.33916 3.2653384 0.35684553 1.6616583 -5.5203953 3.3750663 0.7735559 -12.820493 5.1621146 1.162405 3.1735334 -2.666696 -7.2251487 -0.56001115 0.5770612 -1.9644243 7.0043106 -2.7093766 -9.558901 -2.37851... |
16,736,655 | Alvaradoin E is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epider... | -2.4430685 6.577371 -2.4037664 -2.6361318 -1.5214965 -12.88393 -4.0306087 0.7618905 4.48609 2.6799958 5.6499743 -8.418803 -2.3063788 13.321322 7.085991 -0.2510238 6.988361 -2.16004 -18.590181 7.046169 -2.6578033 -10.603271 -2.8568928 -6.232843 -2.4726398 0.1694949 0.9672624 10.6079645 -0.12679932 -5.084429 0.8623025 -1... |
129,626,627 | 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoani... | 5.294986 18.979877 4.0397573 -3.609353 4.8511224 -26.831463 -5.786242 12.623522 12.610431 8.90412 10.368122 -14.226507 -7.448406 13.690806 7.869974 -7.3055964 4.6792965 -3.4476798 -29.619184 12.286328 -14.090752 -16.056133 -19.926992 -7.9078956 -12.825916 3.4876125 -3.3036761 10.322255 -0.9345436 -15.401067 0.3464777 -... |
3,335,443 | 4-aminobenzenesulfonate is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid. | -0.99659073 2.1336248 -2.069561 -0.9125821 2.215635 -6.303978 -4.153717 2.6356375 -1.78391 2.6456885 4.091647 -4.325707 -0.5163245 2.9794888 2.807755 -3.0135489 -0.6044571 -0.08671715 -6.446153 1.8928453 -4.169424 -1.5092502 -0.09626451 -2.6410205 0.97291875 -1.0756701 -0.7333232 2.66374 -3.2626746 -2.2656817 -1.998576... |
5,317,844 | Alpha-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic ... | 3.1501272 3.3944597 -3.1946824 -2.4250484 -2.8427243 -1.1985791 -4.3299537 -0.9451392 -0.7505575 5.263211 1.631043 -1.0234095 -1.0667193 8.9591465 0.8483914 1.3807731 6.9873643 -1.60266 -4.0458193 3.2667942 -4.046246 -5.152474 -6.903541 -1.534022 -4.4029827 0.1041521 0.37434214 9.335682 0.938373 -1.7309619 1.3272322 1.... |
12,136,678 | Ajugalide B 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. | 4.122253 6.5506406 -1.4273714 -5.044962 -8.13536 -9.57984 -8.341043 0.60558957 6.3626018 6.9979334 9.67699 -4.352916 0.14219607 9.090915 2.7816198 -0.31433493 10.691048 -0.7243869 -15.780111 3.9854674 -1.215282 -15.9653225 -11.578269 -1.594619 -10.032475 -3.44334 -0.48322147 17.21085 0.54941 -8.481294 3.8336887 -3.8342... |
86,290,076 | 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-... | 7.368294 16.617613 6.6471176 -12.217837 4.038961 -21.578209 -3.315938 12.717787 -1.0328238 7.9294567 12.681887 -15.932463 -3.2764432 -0.9438915 -1.7543945 -8.771959 0.35926938 7.0099516 -27.716887 5.316969 -16.10142 -14.280287 -5.419119 -22.832182 -12.001939 13.777896 1.1787789 17.167463 -10.598223 -12.467934 0.8552733... |
91,972,230 | (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is... | 10.015909 11.135012 4.162354 -22.395576 10.351416 -12.443373 -9.204426 21.604935 -19.8744 12.082707 15.31622 -35.683582 0.15414721 -10.242602 -8.850677 -10.364021 -8.712528 20.291174 -29.604826 -4.4199934 -20.60523 -14.077629 -3.01942 -47.893066 -8.901365 36.737995 1.2326226 31.397669 -18.914467 -17.369463 6.427369 -16... |
44,229,120 | Magnesium protoporphyrin(2-) is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is a conjugate base of a magnesium protoporphyrin. | 6.9237366 14.702981 -7.6296554 -11.990751 -8.465906 -1.9465678 -16.348932 6.5104623 -4.472366 7.7759156 11.770157 -17.07687 7.198862 32.73927 5.7503495 -12.572028 14.655162 -1.5668745 -16.701836 5.5017576 -7.5770636 -7.040733 -1.9334093 -15.643363 -9.8032 4.495825 -0.36270884 16.068079 -8.101695 -5.260113 -6.290206 3.4... |
72,551,427 | Dysolenticin H is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid. | 5.042973 4.725232 -2.6881196 -2.7940474 -7.2133055 -4.835223 -4.7741756 0.5436969 2.9786339 10.348308 10.310345 -10.508019 -3.1962035 12.678299 3.6154115 -2.2150378 14.823711 -2.9525824 -12.566707 5.0763464 -6.2170086 -16.993467 -8.992865 0.3359046 -9.973729 4.036044 0.16424415 19.036203 -2.356021 -11.270198 1.0959386 ... |
122,391,231 | Alpha-bergamotenoic acid is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated mon... | 2.760886 2.0370257 -1.3770329 -2.9338098 -3.08864 -2.5568163 -3.413801 2.812754 0.40974683 5.78662 3.1485734 -3.3813634 2.0319939 5.0932484 2.805016 -1.1461248 5.9154186 -0.9871092 -6.716313 1.7218238 -1.321236 -7.175227 -4.2334046 -3.4355507 -4.4519224 0.7028949 2.1762125 9.9335985 -2.2084775 -5.2002325 -0.8284868 -0.... |
5,288,728 | Decyl beta-D-maltopyranoside is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose. | -0.1338818 7.7935615 4.8887014 -2.9982498 2.5881693 -17.251251 0.025881767 1.5749162 7.440789 4.470236 1.3679084 -8.255863 -7.934703 5.461805 3.4843612 -3.9900985 3.5060766 -4.2310004 -23.794035 8.635412 -6.7438803 -13.026414 -8.16228 -9.993561 -9.072296 5.357912 1.2113149 8.03737 -1.2741623 -6.442525 2.2931988 -2.9924... |
6,616 | Camphene is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbo... | 3.3899698 2.671917 -1.328249 -0.88113236 -1.6858006 0.05451016 -2.1316254 0.94523764 0.07520792 3.9597554 2.9847958 -2.5255392 -1.0182478 5.0040236 -0.0057642013 0.03854665 6.540417 -1.4298778 -3.8820074 1.7305517 -1.7539005 -3.6728852 -3.2252254 0.15988874 -3.1906447 -0.06615673 0.48394826 6.0683765 -0.03193924 -1.882... |
91,665 | Pyroquilon is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agro... | 2.3484116 5.0463815 -3.5949748 -0.53992486 -1.4480381 -2.5417113 -5.216239 0.90586764 -1.036255 0.69768405 3.3564699 -3.591295 -0.118995935 7.673707 0.24703366 0.31995422 4.2772603 1.784785 -2.4150312 3.5421016 -3.84747 1.1808984 -3.2135172 -2.7197607 0.14136139 -0.34341374 -1.5497885 6.7797112 -1.0131912 -1.159996 0.4... |
118,796,936 | Alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oli... | -2.137718 7.1609426 3.8585107 -0.7781666 -0.093448445 -21.550337 1.9090897 -0.4171457 13.461053 5.8608804 -0.21154818 -4.8589606 -10.853502 8.339841 5.6464443 -1.3046304 7.1117406 -9.889106 -27.546453 12.830868 -7.199072 -18.469131 -12.850919 -5.3747087 -10.087278 2.3429184 2.7116213 8.492007 1.9907197 -6.534216 3.1653... |
5,057,599 | Sirius red 4B(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form). | -5.1353893 7.1477723 -10.683937 -4.6302543 2.8445954 -18.381973 -15.901645 6.38306 -11.815475 11.6780615 16.085543 -18.136497 1.4856 12.307674 12.795735 -4.4189377 4.8813815 -1.0592808 -24.75202 8.81403 -13.858949 -3.7756526 3.2246284 -11.848778 4.0335026 -5.512184 -1.32647 13.059746 -11.441103 -12.823554 -8.15743 -1.6... |
49,792,050 | Alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus infl... | 3.1320362 21.899824 2.0684857 1.1733785 -0.5077649 -31.644363 2.827874 5.2958922 14.880076 7.606898 4.267243 -9.391377 -11.866594 11.797044 3.4555235 -0.98330665 9.025582 -5.6971865 -37.631634 22.726633 -12.599805 -24.67617 -21.401945 -6.957068 -16.783236 5.9683585 1.5519615 11.625918 -0.16207914 -8.057388 2.1759143 -0... |
135,563,726 | (16R)-deshydroxymethyl-stemmadenine is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an orga... | 2.7885635 7.904101 -2.86732 -2.23698 -3.1091578 -6.2528605 -8.8300085 -1.3111804 -3.0513294 1.5569319 5.4204736 -4.8026924 0.7826388 12.244846 0.9505292 0.12307353 8.486815 1.913913 -5.3609104 6.800791 -3.6088247 2.0241609 -3.936821 -6.9367466 -3.2632444 -3.1548924 0.52171206 10.936279 -1.9228455 -0.83581054 -1.1186395... |
444,000 | Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-). | 6.0057545 8.152652 -0.35314548 -2.6563988 -0.0082165 -8.03972 -6.8491187 2.169829 -2.3831804 7.992641 12.675646 -6.7192063 -1.7112842 8.367241 3.184916 -1.2401782 6.75731 -0.64396864 -12.67645 8.500818 -11.068612 -8.376176 -9.610313 -6.598684 -8.263108 5.9276276 -1.9953022 15.178109 0.4348203 -7.0842443 -0.424138 -0.59... |
37,463 | 4-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine. | -0.6151036 2.4082115 -0.8927508 -0.93236864 2.179482 -1.4201763 -3.0785353 3.032503 -0.13368897 0.53013027 0.42502737 -3.2440727 1.0931809 3.9293518 0.15541068 -0.43962884 0.41549677 0.90344983 -4.9898276 1.7350717 -2.3646734 -0.9027759 -2.131924 -2.6622949 -1.0456839 0.9111652 -0.81129706 1.9693811 -1.6937982 -1.77919... |
44,423,076 | Carboxylato-PTIO is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO. | -0.26878807 2.860404 -2.5074654 -2.0142744 -4.0509806 -0.75854033 0.09352359 3.8396492 -1.2421615 2.7951274 7.0168204 -5.174985 -0.029194728 4.879878 3.1263075 -4.888491 3.2193635 -1.1331725 -6.088763 3.1136198 -3.9930928 -5.5250783 -3.3228197 -2.7670615 -1.7576219 0.4490751 -1.8417822 6.1986775 -1.400917 -8.240556 -2.... |
72,193,651 | Malvidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives fr... | -3.824166 8.8465 1.0420274 -5.335555 1.1487098 -23.055626 -10.340886 1.3526636 1.0222373 3.9138086 16.074848 -16.603388 0.6244793 21.885187 15.093898 -0.9029949 9.931786 -1.816184 -29.850126 14.43475 -6.4480066 -13.881648 0.5546817 -14.346405 -3.3442776 0.7333156 0.7294484 18.291592 -3.8254986 -5.764943 1.6322131 -2.63... |
72,715,851 | Beta-D-Tyvp2Me-(1->3)-beta-D-GalpNAc-OMe is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside. | -1.6956706 3.8488562 1.7754191 -0.9165841 -1.1005856 -12.835506 -0.13581802 -1.8107777 8.3247385 3.9824717 1.4636968 -2.736444 -5.8806186 7.941849 4.4068418 -0.5388881 5.237988 -6.425678 -18.311142 10.173224 -4.50385 -11.89151 -7.85321 -3.0010123 -7.965342 0.20894983 0.8502879 7.9735436 1.0864258 -5.0653024 3.2707665 -... |
25,564,831 | Epi-maslinic acid is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid... | 7.258686 4.5287 -0.1497843 -3.0405476 -7.1639953 -4.8309245 -3.8071027 -2.2357843 6.013067 10.4777 11.01899 -9.597462 -5.081964 15.704925 5.6108055 1.6676253 18.515131 -4.8754106 -11.789454 7.2264915 -3.8697367 -18.80187 -11.314813 1.9839519 -10.648025 4.9786325 -0.19504349 17.427685 -0.07264633 -10.393297 3.7459054 1.... |
5,284,514 | Acrivastine is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It ... | 3.7099965 8.792767 -3.334805 -6.3771234 -1.7742923 -5.121011 -10.165177 5.574964 -7.697625 6.1279745 9.256527 -8.4130535 3.033055 8.620415 2.516722 -2.8874605 6.359862 2.3501925 -8.024251 4.181415 -3.992432 -0.09033116 -3.9294715 -10.165434 -1.5390699 -0.7989496 1.8590995 13.365723 -5.2461934 -5.186522 -0.751753 0.5486... |
11,124,828 | 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-). | 3.6264439 14.487241 3.7091348 -6.1694427 0.58742756 -16.92463 -2.590114 4.5151258 0.6154006 7.25764 8.540445 -9.295098 -2.178416 3.9944372 1.8080375 -3.0613842 5.783543 2.7170267 -23.725266 7.3705535 -7.4914536 -10.649091 -4.563768 -12.841831 -10.528358 7.3413677 2.4842396 13.073553 -4.7414975 -8.828763 0.9574845 -4.86... |
21,575,386 | Lamellarin alpha 20-sulfate(1-) is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate. | -8.744509 4.353139 -2.8638864 -1.9683347 -0.12048215 -15.068722 -14.091516 2.122559 -0.057724103 3.0514433 17.035357 -17.662876 -1.3191221 26.787615 13.581478 -4.5048614 7.913117 1.1853172 -24.22313 12.923528 -7.2449484 -4.644822 2.9024947 -10.236194 0.45836538 -2.040109 -4.3402944 16.504038 -6.9624763 -3.8857539 1.158... |
98,037 | 1,2-hexadecanediol is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane. | 1.5317072 3.246261 1.671312 -5.7661724 1.6044044 -3.7420793 -1.8220997 4.2069864 -4.239788 2.5415668 4.096936 -7.395093 -0.49840048 -2.2969434 -1.6063365 -2.5398884 -1.8797159 3.1629093 -7.223948 -0.083715044 -4.8259015 -3.2681081 0.01583758 -9.950277 -1.6061988 5.436503 0.55614686 5.413091 -4.0676255 -3.8340108 1.4884... |
5,288,783 | Calcipotriol is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It ... | 11.047015 14.234437 -2.9334488 -2.82488 -6.331456 -6.811584 -9.671626 0.09613694 -4.059233 10.978575 8.783275 -7.4879365 0.0071095526 16.58838 2.4722855 0.7680249 13.266304 -0.8777676 -11.384577 8.582719 -8.908078 -6.8241644 -9.752505 -4.967251 -11.445894 3.4083145 4.089846 19.406855 -0.6827011 -4.3602123 1.5037172 1.4... |
22,815,452 | (S)-furalaxyl is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a L-alanine derivative. It is an enantiomer of a (R)-furalaxyl. | 1.2806946 6.0149775 -2.759501 -5.7229347 -2.255292 -4.7949977 -5.9731483 3.04471 -3.677555 3.3161874 6.522782 -6.315723 2.169027 6.498468 2.5866256 -4.2460365 3.163474 -1.498675 -10.223548 5.4057302 -3.0829897 -3.8520486 -1.1453232 -4.2378316 -1.2811769 -1.7775118 -0.24221498 7.2752833 -1.6887863 -8.304537 0.48853335 -... |
91,666,407 | N-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-sn-glycero-3-phosphoethanolamine(1-). | 3.5345047 9.843754 3.318258 -8.247495 3.024538 -7.603106 -2.5041058 7.51736 -4.3177476 6.1117387 8.529311 -8.256049 1.6193959 -2.4772933 -0.26020843 -4.960751 1.3766372 5.370915 -14.380893 3.348586 -7.6560225 -7.081201 -2.9581156 -14.765066 -5.742425 8.025879 2.487721 10.879647 -7.250949 -8.325705 0.44414237 -5.5605073... |
57,399,053 | Inuchinenolide B is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupe... | 4.412708 8.481866 -3.2954304 -2.3407671 -5.8392167 -4.8735423 -5.5756273 0.41731876 2.2378292 6.4781694 4.8105693 -3.30226 -0.65122765 11.366972 0.93702483 -0.887123 9.617077 -1.5302358 -10.122628 3.890924 -0.8455262 -9.0806675 -7.668836 -0.3106722 -6.2362585 -1.2519408 1.9049444 10.466959 1.1612439 -3.8652818 2.098655... |
45,266,579 | 3-oxopimeloyl-CoA(5-) is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA. | 8.234553 19.59921 7.2294235 -9.078452 5.2163424 -25.904604 -3.7935371 17.464933 5.56082 13.80486 16.91477 -13.789403 -1.9154868 5.2666726 4.3918056 -12.658367 5.4964714 -0.8631685 -30.891996 12.240441 -22.68921 -20.785387 -19.840967 -18.11494 -16.483492 9.052025 5.832603 17.926756 -8.722052 -17.430199 -3.372858 -5.3776... |
9,949,088 | Propyl linoleate is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid. | 3.737118 5.5734696 2.022283 -6.0561533 0.34079048 -3.1935565 -4.813491 3.5971367 -7.153026 5.4671474 8.268592 -6.452723 3.4800653 -1.3603458 -0.58925134 -4.139811 2.4769762 5.957473 -9.364361 -0.27084917 -2.4705863 -1.9302189 1.5200343 -10.405489 -3.3797534 5.060958 0.72949797 9.763634 -5.738024 -5.884001 0.66037 -5.18... |
5,283,144 | (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate. | 2.034095 7.6362004 1.4288325 -5.110258 -2.8918264 -5.967177 -5.4490237 2.8089707 -8.245498 6.4508247 9.638639 -7.8843517 3.1461968 1.8876523 1.1634908 -3.0741174 3.0382035 4.2890453 -12.225142 2.4809766 -3.5421062 -3.674024 0.12443493 -10.077528 -4.9036937 6.2782536 2.4986129 10.374152 -5.496049 -7.6006727 -0.20620908 ... |
135,886,621 | FX1 is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic... | 0.3577894 7.4025965 -5.0258813 -2.5429478 -1.2055144 -3.329647 -5.57579 3.7781982 -2.1887977 1.2530534 4.9296913 -7.7251835 2.1236424 8.148168 1.8430302 -2.8205535 3.405568 2.4410305 -10.054582 5.002107 -3.4576232 -2.9729176 -2.1903698 -5.6723146 -1.2521992 0.25232401 -0.74502844 4.9608617 -3.1518092 -5.911621 -2.30365... |
49,859,620 | (S)-beta-macrocarpene is a sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer). It is a cyclic hydrocarbon and a sesquiterpene. | 5.513175 3.0010252 -2.6362908 -1.5846839 -2.0784404 0.27117777 -6.3735414 0.07593873 0.28093672 5.125948 4.173307 -3.256152 0.56977487 11.050638 2.6716547 0.09714216 7.631402 -1.607854 -2.7103503 4.628053 -3.258582 -5.2664084 -6.497508 0.066843346 -4.0555835 1.1886435 -0.5108839 8.967553 -0.56832623 -3.8702254 1.323321... |
70,679,220 | N-hexacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine. | 2.5116754 11.09954 5.2040706 -15.777607 3.769047 -19.469604 -4.577028 10.808721 -5.426458 6.4821496 9.356394 -20.932684 -3.7262414 -2.4276834 -2.0867891 -8.158805 -3.5811918 4.9060197 -27.858065 3.5784726 -15.99746 -14.709162 -5.360475 -28.072573 -9.127075 17.173937 3.0033135 17.470707 -10.511771 -13.728927 4.316047 -1... |
248,153 | (1-hydroxycyclohexyl)acetic acid is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid. | 3.0817065 2.7224846 -0.5264541 -1.5505087 -2.6037393 -0.5146812 -1.9951307 0.5242858 -1.6500859 2.9857082 2.979785 -3.1710982 -0.497395 1.9696724 -0.44257385 0.21897359 4.610044 0.17632753 -1.904203 1.679253 -1.1882657 -1.3769376 -3.817056 -0.3374265 -2.3988783 1.4050331 0.45864552 4.3602524 -0.59834707 -2.5045016 0.52... |
25,246,224 | (KDO)2-lipid IVA(6-) is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA. | 11.104557 32.631832 13.375192 -24.68913 -0.012429535 -48.57641 -4.4959235 20.966173 2.4972467 17.476429 20.542725 -30.704937 -12.988918 -3.1485772 -1.6704258 -14.4932785 4.3101244 3.2493758 -59.973877 22.950619 -34.130512 -45.398003 -21.61216 -42.49422 -23.07129 23.07854 11.528165 35.18861 -16.547497 -27.711037 5.95161... |
49,791,981 | Dehydroascorbide(1-) is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid. | -1.2733216 4.090377 -1.0935632 -2.7871876 -3.0715032 -3.7809122 -2.344347 1.4643116 1.2431992 0.35267183 3.3836603 -4.2233267 -1.0641161 4.3174653 0.20408168 -0.81687343 1.500706 0.61338365 -7.011345 1.0441513 -1.3544819 -4.723801 -2.3494298 -1.1733063 -1.6150424 -0.35309803 0.29094 3.7805738 -0.6952052 -3.074165 0.580... |
5,460,984 | Gondoate is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a... | 3.2157054 3.380725 2.0460346 -6.7793117 0.5465355 -3.8407805 -2.8988488 5.1244226 -5.8050394 4.351069 5.772264 -6.7656136 2.1538687 -2.7177298 -1.7687114 -4.8075776 -0.33070827 5.4685526 -7.6695447 -0.90604174 -4.4826994 -3.0990193 -0.13208856 -11.997271 -2.277848 7.387198 1.1415312 8.627369 -5.1175175 -5.579812 -0.256... |
56,598,865 | Egonol-2'''-methyl butanoate is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic eth... | -2.509589 2.9218364 -0.48407364 -4.2406254 0.20222734 -9.273596 -8.749499 2.8814988 -2.2835422 2.2512527 8.834012 -11.822529 0.47423697 11.469608 6.022904 -2.0873897 3.79255 1.5477022 -12.803688 5.8245497 -5.244222 -5.8786826 -1.295735 -7.8113203 -1.6828316 0.3222918 -3.2801723 12.728283 -3.9804769 -4.077384 2.9896338 ... |
5,280,637 | Luteolin 7-O-beta-D-glucoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It der... | -3.7504668 5.5512357 1.121654 -3.1449807 0.86167645 -16.232674 -5.089093 3.3690884 5.31955 2.34178 7.2044697 -11.265423 -3.901372 15.231282 9.863051 -1.4638326 7.4885073 -3.2786114 -21.92744 9.581822 -6.7802963 -11.390298 -3.5576231 -8.178481 -1.0391842 0.6039912 -0.92941236 9.141593 -2.866627 -4.46221 -0.0029207133 -0... |
79,033 | Pyrazolidine is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane. | 1.2235242 1.2033514 -0.72385573 0.3934269 -1.0729172 1.0953056 -0.82129246 0.037238523 -1.5167372 0.16288492 0.1616064 -0.7930938 0.026179317 1.1488926 -1.0491004 1.4531932 1.8200191 0.97399044 0.0069582015 0.8565304 -1.850574 0.76508164 -0.7426039 -1.0690613 -1.0648209 0.47939867 -0.25736636 1.190841 -0.4650798 0.6722... |
135,398,619 | GDP is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonuc... | 1.6358838 13.165003 -0.4753076 0.9299785 3.839289 -16.168617 -0.90628564 8.514987 9.697812 4.0667715 5.590834 -10.171761 -4.0774856 12.632016 2.9091969 -2.7097046 3.9069107 -1.4988773 -21.833605 9.397375 -8.887811 -9.879129 -12.963762 -4.0276203 -9.626622 0.9828056 -2.2830415 6.998597 -0.30468568 -6.6968412 0.9422253 2... |
25,244,140 | Decanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decano... | 8.669283 19.80948 6.861017 -9.108168 7.374479 -23.735016 -4.8399167 17.27138 3.7526834 13.754458 17.807999 -15.231082 -1.5945973 6.1124697 4.751641 -12.114762 4.2927465 0.5034312 -31.807383 10.721145 -22.473051 -18.612293 -17.787146 -19.012733 -16.645033 9.620078 4.0343904 18.023703 -9.678455 -16.342213 -1.0433908 -4.0... |
50,294 | Nedocromil is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-). | -0.9376161 3.9152143 -3.2173657 -2.2165751 -3.2061572 -5.4803967 -7.3758745 5.6525264 -0.050591797 1.5649275 6.304861 -10.939409 -0.2665205 11.747991 3.086424 -4.2218885 7.6144958 0.9598136 -12.531791 5.1116304 -5.6734548 -6.2004123 -1.0490434 -8.471538 0.6471104 -0.7843686 -0.45680326 7.218442 -6.262777 -6.5585117 -1.... |
23,666,456 | Sodium lactate is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate. | -0.19593579 0.8600524 0.76647687 -1.4291013 -2.7403297 -2.7067237 0.2013179 0.36749995 -0.38119707 0.41646692 1.8474351 -1.7014676 0.018370263 -0.11413594 -0.6886549 -0.9616616 -1.4919287 -0.5639169 -2.4527833 0.95392466 -3.0175562 -2.4695435 -1.1958408 -1.7559328 -1.4492449 0.37543914 0.58340913 1.1101458 -0.44003314 ... |
11,052,745 | 5-epi-alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has a role as an animal metabolite. It is a selinene and a member of octahydronaphthalenes. | 5.546383 2.7661443 -2.2585711 -2.7238886 -3.288031 0.7944243 -5.436215 0.47600967 -0.22126356 6.625472 3.3195968 -2.8618793 0.6543482 9.053791 1.9784181 0.56493354 7.523805 -2.1030128 -2.6850986 3.3226168 -2.5626636 -5.6047416 -7.264072 -1.5180295 -5.1524067 0.66568077 1.0466436 9.557519 -0.17347968 -3.514465 1.0727323... |
122,004 | N(4)-methylcytosine is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine. | -1.5354139 2.6151137 -1.9905908 -0.76474065 0.29208094 -1.1848888 -1.9256703 2.05781 -0.08200221 0.21015362 1.6822925 -2.3568742 1.2964554 3.393627 1.303503 -0.9890011 0.12121323 0.09427263 -4.7401886 2.3627148 -2.8888712 -1.5925378 -1.2782761 -1.7407956 -1.9739912 -0.93440515 -0.28336373 1.7143275 -0.6599035 -3.253622... |
995 | Phenanthrene is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phe... | -2.1791847 3.9306831 -1.8687246 -1.3994733 1.4714321 -5.8031006 -6.190426 3.1028411 -4.669473 2.3914447 3.8509314 -3.270908 0.62743354 5.1003475 3.8042088 -1.9381056 1.9302106 1.1367521 -6.0394316 2.59327 -3.9810202 0.29691014 1.3646266 -4.1248884 2.3767617 -1.2186822 -2.1000519 4.6889963 -1.6774384 -3.0506349 -2.38499... |
3,082,341 | (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. | 0.0015638918 2.4140308 -0.45247167 -0.07711767 -2.6263309 -6.031913 -2.074453 0.2505881 1.4631937 4.7736793 0.5450329 -1.2831471 -0.6019453 2.0959353 3.345831 -0.26504284 2.6662967 -1.2162389 -5.4848757 3.7483883 -2.5538409 -6.043448 -3.1156197 -0.53986686 -1.0978984 0.73390573 -0.27724844 1.9550426 -0.28217497 -3.3429... |
181,610 | 1,2-diheptanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid. | 4.201294 7.9763613 3.1724892 -5.8691173 4.9974456 -7.5125055 -3.3174114 5.6376514 -3.7969491 3.9832745 10.009942 -7.8556995 2.2413542 1.5142422 -0.78141004 -6.1673603 -0.7738708 4.2982426 -14.462397 1.7401227 -6.176496 -6.843402 -0.78484637 -9.136494 -6.4966393 5.767361 -1.1016483 10.838914 -6.716226 -9.9997635 -0.4700... |
5,281,943 | 6-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin. | -2.6006355 3.3731973 -2.9641478 -5.83224 -2.462376 -7.7559423 -7.8404465 4.855075 -2.6509035 4.603961 9.343468 -9.00363 2.761586 12.197682 8.38388 -4.513445 6.7304826 -0.31713527 -15.092606 0.64348865 -3.1930087 -5.7919555 -1.1023034 -8.919918 1.0909034 -2.7055218 -0.114816695 12.995136 -4.722566 -4.778217 -2.6476932 -... |
23,615,494 | 20-hydroxy-leukotriene B4(1-) is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4. | 5.5253453 10.525228 2.1946173 -7.981912 -2.9084024 -7.9608183 -6.3309894 4.5457754 -8.767061 7.2135725 9.800716 -7.3112288 3.1679845 3.1749465 1.653218 -5.7253423 4.4957438 4.4142375 -14.073456 4.709478 -5.326859 -6.3921056 -3.0892618 -10.780898 -6.9803324 6.254676 6.9451647 12.182582 -6.021537 -7.40431 -1.2279071 -5.0... |
76,839 | Butylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom. | 1.1019117 3.2037623 0.4510266 -0.31812286 0.89005935 -2.0162435 0.60100377 2.2149963 -0.8730919 2.020255 2.9273632 -2.8174407 0.108356 1.0020216 -0.5670359 -0.83193827 0.43754828 0.34962454 -4.0768843 1.9044082 -2.7412083 -2.447643 -2.0279858 -1.9677548 -1.9504197 1.2949084 -0.5416966 1.9106624 -1.4018581 -1.5235745 -0... |
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