CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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448,701 | 7,8-didemethyl-8-hydroxy-5-deazariboflavin is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8... | -3.6350455 9.999413 -2.1621056 -2.830392 -2.9891691 -9.488631 -6.6230416 5.4676557 0.08830899 -0.6838269 6.273846 -11.40646 -1.8456897 14.390991 1.0696992 -0.98061293 1.7870315 1.3317229 -16.680855 6.1417365 -9.129305 -6.4472566 -2.152516 -7.352008 -2.259832 0.39957348 0.11232112 6.201516 -3.5566351 -7.788482 -0.217539... |
54,728,538 | Nocamycin I is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl... | -0.1328421 7.880055 -3.296513 -2.2114904 -9.948064 -9.790924 -5.7758303 -3.7654736 0.78332424 4.996862 7.549196 -4.6377606 0.83085304 9.463357 0.6932761 -2.4739494 10.761558 0.10916893 -18.316973 6.3997264 -3.9275637 -13.606519 -5.4910264 -4.304085 -8.88335 0.5983426 2.6210861 15.353276 -2.274522 -7.220657 0.7264002 -3... |
10,787 | Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite. | -1.4139106 0.67666584 -0.6507479 -1.8318907 1.1384318 -4.0717583 -1.4252485 1.1047632 -1.1274025 0.5819122 3.2176669 -3.1664908 1.5111151 4.299345 3.795869 0.62621003 2.0910964 0.45961934 -5.2025766 2.0924466 -1.4810911 -3.1886435 1.0371084 -3.142931 1.7593474 -0.60016406 0.018515024 3.3170214 -1.2821666 -0.50340706 -0... |
6,918,456 | 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester... | 3.6681857 7.9038434 -4.1575723 -4.106657 -2.6366227 -7.4340205 -9.267577 0.855601 -3.564466 2.8102736 5.4973416 -5.1970387 -0.0021258472 8.71527 0.108511925 -0.40648577 5.673121 0.9659513 -6.5658307 6.3259954 -5.748535 -1.0460008 -4.0736837 -6.1272335 -3.0945795 -2.0161612 0.18557611 10.162916 -1.3024218 -2.4385805 0.2... |
71,581,017 | 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH gro... | -2.0157967 46.81707 16.971992 -23.001734 -4.3581934 -98.46116 1.8962914 13.854093 47.343105 38.011505 18.414574 -36.286587 -28.75693 44.901585 34.372036 -34.724037 34.10518 -32.395687 -139.72835 39.530586 -28.361923 -76.17788 -61.554466 -44.91482 -56.808857 8.650166 14.637696 69.370415 -8.233182 -40.32137 4.1671977 -8.... |
77,411 | 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione is a derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It derives from an isocyanuric acid. | 3.2577024 7.9133353 -8.047249 -4.091106 1.195612 -0.603273 -13.839652 8.262876 -8.462492 9.832626 10.290046 -18.90172 1.8938737 4.8750844 -4.9412994 -7.095956 6.944926 7.896771 -18.96618 1.9498363 -3.4447916 3.057604 -7.3760147 -14.114845 -3.5891259 3.8053064 -0.67643577 9.78264 -14.135772 -12.873885 -1.7411337 -0.0471... |
72,193,817 | (R)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxybehenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydocosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybehenoyl-CoA. | 9.820137 21.82259 7.4893513 -13.330316 9.190921 -27.027756 -5.5512314 20.824944 0.65761614 15.323544 19.913553 -20.899992 -2.0272434 3.9117002 3.6853294 -13.664939 1.9706988 3.6910217 -36.72326 10.607237 -26.292976 -21.128546 -17.315565 -27.10597 -18.131134 14.196342 4.6419783 22.730347 -12.894302 -18.49544 0.17796427 ... |
9,546,749 | 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3... | 6.7016478 13.647321 4.209279 -12.132595 4.4840655 -11.959034 -7.1669397 11.325765 -9.534885 8.706597 14.409683 -14.042387 3.8716364 -4.4452395 -2.9095664 -7.398703 1.6944145 12.3121 -21.26039 1.1981912 -9.2910795 -6.147384 -0.66117936 -23.053644 -7.6327934 12.620574 -0.020910233 19.017094 -12.1963825 -11.764105 1.62753... |
55,285,017 | D-lyxosylamine is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose. | 0.27232188 2.3457072 -0.55502343 0.25734258 -1.221386 -5.33812 -0.94240296 -0.7184903 3.2059 1.9310446 -0.431202 -2.0335705 -3.0336313 2.7234437 0.92101085 1.2483374 2.362644 -2.2995439 -7.8466 3.7128122 -1.9955064 -5.044287 -3.5167751 -1.2397176 -3.6213741 1.2987878 -0.611444 2.592447 1.2536279 -1.3390777 1.6262562 -0... |
53,355,789 | Lamesticumin E is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester. | 6.474989 7.239562 -3.8260322 -4.7767196 -6.2525268 -1.4211619 -5.1356335 2.2411046 0.808043 11.108227 7.9235544 -10.0443945 0.098576754 15.117076 1.5702837 -3.6172044 17.750874 -2.923854 -12.217365 4.0206842 -2.8980222 -13.1621475 -8.715508 -3.0029707 -8.629435 3.013331 1.4067459 18.627436 -1.7406338 -7.4740734 -0.0951... |
25,246,047 | (R)-3-sulfolactate is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a (R)-3-sulfolactic acid. | -0.0429238 1.3274322 0.33258158 -1.0405574 -1.1618047 -5.801427 -0.88267845 2.5940197 -0.40851283 2.348384 3.7218435 -3.022758 -1.0778487 0.050718017 0.32118636 -3.3137884 -2.1936831 -0.7118993 -4.6523914 1.8691977 -5.485348 -3.8932867 -1.9005299 -2.9589562 -1.1247526 0.52791625 1.8217542 1.1598538 -3.193178 -1.9368579... |
5,281,931 | (2E)-3-(methoxycarbonyl)pent-2-enedioic acid is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-). | -0.69512343 1.036655 -0.0069442093 -2.196693 -2.907832 -5.524191 -0.75677466 0.23258501 -1.0951617 1.8149676 2.7229114 -3.0367365 1.7325008 -0.6102435 0.22105482 -1.2129109 3.057176 -0.9793383 -4.9828153 3.2897055 -0.5008507 -3.2317417 -0.0045934618 -5.794214 -2.2529402 -0.5322285 1.8447319 5.3631105 -2.013082 -3.66458... |
756 | Glycolaldehyde is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol. | -0.58446306 1.3846376 0.22544637 -0.3522864 -0.9273598 -1.5633698 -0.6523326 0.6081227 -0.84781307 1.8109385 1.8055372 -1.0744487 0.1624782 1.2370071 0.30614507 -0.41799372 1.4628006 0.57119304 -2.3373942 0.674184 -0.20313582 -0.7371166 -0.98907644 -0.9152166 -1.1839277 0.4280842 0.6627755 2.2087264 -0.39027622 -1.0329... |
27,661 | Isosorbide mononitrate is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent. | 3.4002666 3.1883082 -0.19563442 -1.4279764 -1.6383435 -5.3797054 -3.9940157 0.8895491 4.046333 3.1463218 3.2429307 -1.5448062 -1.646973 3.545415 0.42639768 0.971924 1.7102873 -1.5453787 -7.481446 4.204573 -2.9721942 -5.6717467 -6.1787024 -1.9688625 -6.1341133 -0.49789077 -1.5416129 4.459361 0.56831086 -1.0457363 2.7784... |
8,030 | Thiophene is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound. | 0.5284038 2.5953987 -1.2231648 -1.0530751 0.51417 -1.537903 -2.0172403 0.58808124 -2.5229752 1.4197611 0.26489568 0.1840296 0.6836065 1.4335021 1.1711961 -0.6881495 0.4680316 0.6346962 -0.9049764 1.5201718 -0.8838781 -0.07592722 0.035624713 -1.0822138 -0.42622972 -0.055662572 -0.7420728 0.8458922 -0.07644954 -1.2453865... |
8,257 | 3-hydroxy-3-methylbut-1-ene is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene. | 0.98245543 -0.7481145 0.3804438 -0.45983443 -3.5258274 0.746561 -0.34756345 1.0641876 -0.83669746 3.5556726 1.6419135 0.9316281 1.7011013 2.8661208 0.5184731 -0.2535929 5.971186 -0.73178726 -2.8446178 0.074850015 -1.3951958 -0.9300573 0.17549525 -2.6025746 -2.9275372 -1.9011481 1.3824276 4.211989 -1.5305811 0.02101843 ... |
23,462 | L-cysteine hydrochloride hydrate is a hydrate that is the monohydrate form of L-cysteine hydrochloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteine hydrochloride. | -0.1428206 1.7173371 -1.1466303 -0.7863657 -0.31178808 -3.1359353 0.7375972 1.0742472 -1.4347304 0.6527297 1.1965253 -3.615305 -0.25380725 -0.5831236 -1.4550297 -1.1187253 -0.46642357 -0.23657903 -3.6884592 3.045183 -2.84046 -1.5669148 -2.2214425 -2.2585735 -1.0721358 1.8902447 0.22688173 0.23325218 -0.8829966 -2.31228... |
102,571,774 | 18-HEPE(1-) is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid ... | 5.3577027 9.107249 1.6430789 -6.364405 -3.2522304 -6.584166 -7.4212914 1.5855216 -10.470057 7.386774 13.121664 -6.1365905 5.0034046 2.7038805 1.7215381 -4.5655146 5.581324 5.023397 -12.2157345 3.5898237 -2.0605674 -2.9727588 -0.39544523 -8.817393 -6.067052 4.8533936 4.4287834 11.797581 -4.9976726 -6.5299497 -0.9019761 ... |
52,931,139 | N-pentadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid. | 6.1064296 9.868401 4.031545 -12.281059 7.4264746 -10.250397 -4.76918 9.965159 -9.88871 6.6005445 14.145162 -14.099832 2.7695498 -0.15200058 -0.8647344 -8.707952 -3.491435 8.55755 -21.153845 1.0065707 -10.801658 -10.734915 -1.9657674 -20.042242 -8.712604 14.5074215 0.94828016 16.43311 -10.636809 -12.571701 1.4224087 -9.... |
40,578,311 | Methamphetamine(1+) is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine. | -1.2355644 2.2058382 0.030394189 -2.4401777 -0.06538467 -2.5897887 -3.7225568 0.88470477 -3.602329 1.6089945 2.8536837 -2.505048 1.1898555 3.1682346 1.9811316 -0.9838831 -0.29182747 0.13580093 -3.7017407 2.081745 -3.62712 -0.3973903 -1.8427233 -2.992929 -0.7216661 0.23549989 -0.77541363 3.7509518 -1.0742253 -2.1942334 ... |
71,464,519 | Ala-Leu-Leu-Thr is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine. | -1.0167636 4.92484 -0.68996537 -11.215559 -4.3080263 -11.721493 -0.6845787 2.0483384 -4.635114 -0.677261 5.1661406 -11.123736 0.06104724 -1.3639243 -2.5940433 -4.512932 -2.9960408 -4.4947248 -10.199343 4.7456393 -11.1375885 -7.0028167 -3.2288818 -7.1495113 -6.456908 -0.2487247 6.0320983 6.465548 -4.336069 -7.753052 3.2... |
440,303 | 3-deoxy-D-glycero-hexo-2,5-diulosonic acid is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate. | -0.18553497 3.7425573 0.8431363 -2.0104747 -2.5801985 -6.2644196 0.0284926 1.7132918 -1.3382888 2.6289513 1.0194892 -3.7511308 0.15544704 -2.2820313 -1.0231045 -1.1764778 1.1462328 0.1028497 -5.830717 2.5886295 -2.660614 -5.6402197 -1.3298324 -4.6891375 -2.2919636 0.9193448 2.8098977 3.6892233 -2.0887132 -3.6055684 -1.... |
639,665 | Xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an... | -1.540687 2.9065921 -1.874593 -5.7331467 -1.3493292 -9.20291 -6.087472 1.8438642 -3.658369 3.600986 11.540711 -9.187438 5.5440044 10.741642 7.8300414 -1.852432 5.762476 -0.0435094 -13.659516 3.8093235 -1.9470189 -6.5162606 1.255735 -10.131771 -0.30151382 -2.8303578 3.0878987 13.440586 -4.015732 -2.7659621 -0.518043 -2.... |
86,289,724 | (18R)-18-hydroxynonadecanoic acid is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid. | 1.029293 2.813508 0.26892877 -6.6461635 0.71219885 -4.6355476 -1.3461632 5.441553 -4.422357 2.3261747 3.150671 -8.666889 0.2696991 -2.5239296 -1.9545946 -3.49734 -1.920666 3.7984834 -8.205918 -0.21385492 -5.2474155 -4.0897512 -0.53723073 -12.109476 -2.1910782 6.9984336 0.7808073 7.495611 -5.2416124 -4.7135687 0.7876019... |
4,775 | 4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits pro... | -0.8268268 2.918374 -0.4747753 -2.50031 0.46133146 -3.8238587 -3.111469 2.552411 -3.2571936 1.7688901 1.3673396 -2.8486452 0.6376205 1.7648768 1.1344423 -2.4048593 1.2611566 0.9699097 -3.7844942 1.7238177 -2.6358535 -0.9795334 -0.45788333 -4.653277 0.03734625 0.5578579 0.07827884 3.3533695 -1.9062212 -3.0561938 -1.9526... |
5,281,727 | Pterostilbene is a stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has a role as a metabolite, an antioxidant, an antineoplastic agent and a neurotransmitter. It derives from a hydride of a trans-stilbene. | -1.5681144 3.5469494 -0.11460149 -3.1508613 1.1819137 -7.322167 -6.753002 0.72651637 -4.075285 2.1877975 10.451305 -8.39998 3.1947842 10.504738 6.454436 -0.7763305 2.4576843 0.46966174 -9.285982 6.1210546 -3.4193022 -2.8354824 1.598279 -7.0166345 -1.016872 -0.9220496 0.2958902 8.94964 -3.0774548 -2.903578 1.0756811 -1.... |
126,456,517 | 12-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid.... | 3.419173 6.129593 2.3756187 -11.403663 2.040684 -7.3884473 -4.4390764 8.628695 -9.231273 5.698291 8.599076 -13.385607 3.0283809 -4.538713 -2.670256 -7.2347136 -0.42535 8.8658285 -13.421747 -0.7209331 -7.2641015 -4.730713 1.3516755 -19.835882 -3.5447037 11.010854 1.0850935 14.038512 -9.528025 -9.288791 0.80150557 -7.631... |
92,136,194 | (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trihydroxy... | 0.5529492 3.0286658 -1.9605676 -3.9403827 0.3287315 -4.05061 -4.1142683 1.7401961 -0.5107954 -1.0369977 6.526683 -6.2552223 -0.009211078 2.9053156 1.4238935 -0.13709986 4.653335 0.94459224 -10.312378 1.7168983 -3.6964173 -6.723801 2.2370272 -5.5155983 0.8984672 0.6482571 0.4980072 7.5262203 -1.3684026 -3.0963264 -1.291... |
14,389,744 | 4-hydroxyphenylpyruvic acid oxime is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid. | -1.7942214 1.9991359 -1.744186 -1.3840907 0.20462634 -4.9760485 -1.5687164 2.0290775 -3.712074 3.1448793 2.031956 -4.6716323 2.131545 1.7431043 2.585155 -0.9228065 1.694684 -0.17481971 -5.874727 2.9329162 -2.9416904 -2.8313046 -0.3903786 -6.3549747 0.7119379 0.09257296 0.2895592 3.8527844 -2.7819786 -3.4601264 -2.49662... |
5,259,891 | Lysinium(2+) is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+). | -0.24359193 0.87900835 1.4784487 -3.1382217 0.67779064 -3.557467 -0.38764244 2.6191878 -1.6560403 1.6876997 3.5167744 -4.0511813 -0.21721065 -1.8922868 -1.3556638 -1.6373961 -3.017067 1.2747232 -2.6325266 0.23367356 -4.200128 -2.499659 -2.9606466 -4.4477267 -0.1692736 2.9315035 0.7523013 1.351516 -1.4635588 -1.9336591 ... |
46,224,600 | Colistimethate A(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A. | -11.793175 13.669934 -13.02696 -6.7863426 2.8970969 -24.234362 -6.355956 15.116037 -10.698329 13.847063 14.708071 -37.022575 -5.98594 0.5873773 -4.5404797 -20.080036 -8.746566 -0.72146726 -37.925476 11.163548 -40.192528 -25.634659 -18.41306 -31.499784 -13.093049 18.499441 16.75357 23.1394 -29.59809 -21.12702 -7.9912186... |
91,848,192 | Alpha-L-Fucp-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose. | -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... |
70,678,990 | Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with ... | -6.649106 13.7857 7.624655 -1.5806618 1.0954945 -40.20491 5.054817 -1.4705799 24.330164 9.222526 -0.8589283 -9.833601 -19.931372 13.2725315 10.751312 -5.4541755 11.331158 -18.444376 -48.430965 22.878668 -12.055351 -31.311316 -22.805265 -9.795499 -17.855846 4.4683 5.3040543 12.715075 3.430873 -12.52973 5.358585 -4.08948... |
107,802 | 3-hydroxypentanoic acid is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid. | 0.089034334 1.9476 -0.43191275 -1.4066079 -0.5226625 -2.7893229 -0.76752555 0.7620185 -1.6084313 0.77638733 1.0563304 -3.202799 -0.38918623 -0.109436184 -0.3454563 -0.8441444 0.20217893 -0.51795727 -3.4775462 1.7177203 -2.1086416 -2.4066362 0.5614134 -2.8315053 -1.0044197 -0.08158225 0.75746566 2.2394934 -1.3407689 -2.... |
118,025,540 | THZ531 is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and ... | -0.81458247 11.269789 -6.054175 -7.483728 3.5384424 -8.573823 -13.368944 6.698815 -9.374971 4.5889454 12.169906 -8.794565 3.4183354 9.888967 6.5012655 -3.1323445 6.97633 2.8225467 -15.94668 9.669299 -9.34379 -2.7028475 -3.3596795 -12.018989 -2.7936656 -0.49399555 1.0571905 14.740993 -3.67184 -10.474295 -0.542956 -0.429... |
65,533 | Alpha-D-glucose 1-phosphate is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-). | -0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550... |
3,080,714 | Pelargonidin 3-O-beta-D-glucoside chloride is a member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It contains a pelargonidin 3-O-beta-D-glucoside. | -3.1097956 6.4508095 1.1530747 -3.6514435 2.2848315 -17.045938 -5.8492546 1.6814153 2.1058621 2.2316706 7.2427654 -11.047786 -3.1978164 15.627495 10.663116 -0.6197628 6.817373 -2.81221 -22.096529 9.660755 -5.7698016 -11.424593 -1.8146547 -9.39194 -0.6654514 1.3479563 -0.87417465 9.521076 -1.7088658 -3.8533888 0.5545758... |
5,459,912 | N-formimidoyl-L-aspartate(2-) is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid. | 1.2368189 1.9341476 -0.2227909 -2.4372184 -2.6361663 -4.5773816 -1.4967594 1.4003707 -2.8091629 3.132291 2.3132944 -3.6425595 0.67718977 -1.6890968 -1.5662928 -2.3961153 -0.36837775 -0.65874684 -4.076998 1.5483631 -3.6376605 -2.9927945 -1.66691 -3.5382025 -1.5617198 1.1733061 1.5410506 2.7344804 -1.5991592 -4.3155675 -... |
498,033 | 2-ethylhexyl sulfate(1-) is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate. | 1.239823 1.4363073 0.43779364 -2.3542933 0.7734769 -4.246987 -2.3735213 2.1977363 -1.8542774 2.470487 5.13207 -5.154475 -0.31284383 0.96088994 0.98249733 -3.7768164 -1.6633127 -0.3756331 -5.7484455 1.6626002 -5.089492 -2.1136262 -0.31135905 -4.162169 -1.1503382 -0.029932525 0.004486788 3.827295 -4.5797744 -2.44763 -1.0... |
52,929,474 | 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of ... | 5.433795 11.499957 3.7646835 -11.111515 2.6745849 -10.620284 -4.9778905 10.429558 -7.5749683 7.100718 12.046379 -12.439215 3.297231 -4.162385 -2.6295946 -7.0059247 0.64539075 10.6422 -17.910542 0.94721246 -8.929323 -5.961906 -0.6594958 -19.851385 -6.542975 10.939578 0.25835317 15.538995 -10.464855 -9.917139 1.1456435 -... |
52,921,645 | Alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol. | -1.6925299 10.015585 2.5091066 -2.111257 -1.2299865 -14.940892 -0.24691398 1.2420136 4.978448 2.4766703 3.6865447 -6.28791 -6.2835417 7.2312355 1.7919135 0.665642 2.7270334 -4.0194697 -19.483608 9.045401 -7.986718 -11.448866 -7.1990013 -4.301707 -7.8077054 3.1553059 0.7101177 5.6964946 -0.0032459348 -6.4246655 1.992699... |
50,909,843 | Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope. | -4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963482 -8.537881 3.5201426 -3... |
11,312,307 | C16 phytosphingosine is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+). | 0.8463534 5.296781 1.4467007 -6.043758 0.23311767 -6.2147946 -3.750733 3.982728 -4.950504 2.5048192 5.157258 -9.581256 -0.89587235 -0.4963144 -2.003694 -2.407742 -2.5149274 1.7056589 -10.348601 1.3473743 -6.380698 -4.724309 -0.89208275 -9.635743 -2.2261384 6.3891006 0.5983063 5.561386 -4.0473247 -6.151122 1.9182106 -4.... |
82,017,756 | N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, an aromatic amide, a monocarboxylic a... | -1.1276973 8.518937 -4.5424643 -6.39424 2.9615397 -6.8350153 -11.210175 6.6508007 -4.139621 2.307633 8.723266 -9.940848 1.513119 10.669741 5.0862336 -2.8575618 4.420326 0.9906388 -13.692015 5.8528905 -7.3033504 -3.071951 -0.95328414 -8.92068 0.87655234 0.147015 -0.033744812 9.746339 -2.7514606 -8.19996 -0.22955947 -2.2... |
137,333,724 | Asp-Leu-Leu-Gln is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine. | -1.155867 5.439519 -1.4861901 -12.321977 -2.0102553 -13.594472 -0.7052394 4.959629 -5.408973 0.7972598 4.025975 -13.049121 -0.46026662 -3.6588233 -4.0636096 -6.7907424 -1.7042704 -4.199128 -11.795727 5.157018 -11.045732 -8.126892 -3.8215547 -9.143958 -5.162518 1.3140297 6.7003307 6.999432 -5.9590316 -10.610168 1.276891... |
118,796,938 | Tricaine(1+) is an organic cation obtained by protonation of the anilino function of tricaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tricaine. | 0.8553207 3.7810967 -0.45185375 -2.2063763 -0.057199895 -3.8007884 -4.1488137 1.8442913 -2.0836828 1.9850618 4.3489017 -2.8444047 1.1754928 1.7990489 1.2372599 -1.1359134 1.6258049 1.2470307 -4.11932 1.8313735 -2.3416078 -0.47943425 0.18345024 -3.1373286 -0.04942751 -0.833863 -1.1627448 3.4153788 -1.722537 -3.2282414 -... |
9,543,881 | 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all... | 6.113581 14.459162 4.8089166 -13.479173 -1.4134672 -11.156643 -11.183712 4.9021463 -17.074457 11.717562 22.209675 -13.417164 6.818635 -1.5521705 0.49535346 -7.0389285 5.9530625 13.277008 -21.793396 2.4373884 -4.3830943 -2.5105426 2.8201106 -20.312363 -8.277226 11.542689 2.1952865 20.455168 -10.546546 -11.406503 1.89692... |
49,792,020 | D-alpha-D-Hepp-(1->6)-beta-D-Glcp is a glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has a role as an epitope. | -2.1090112 8.537293 3.7741013 -0.76891434 -0.33085716 -17.912077 0.7506575 -0.85580546 9.853667 2.5300093 -1.2078869 -4.9981184 -8.748524 6.6711593 3.212064 -0.5345597 4.0317674 -6.1536636 -22.023748 9.691366 -5.4750757 -13.223461 -9.076848 -5.0447965 -8.16866 3.5544488 2.0382187 4.8436975 1.8744271 -5.3816285 2.292615... |
86,289,810 | L-Cys(IAN) zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN). | -2.1224155 3.6790621 1.2577497 -1.6931893 0.6242268 -8.320562 -5.197156 0.40870956 -3.760517 1.7091621 5.19691 -3.6412218 2.7122142 1.7282369 0.54850227 -2.300733 -0.76424855 2.9023833 -7.9053416 4.2089033 -4.6549597 -1.4500524 -3.032732 -6.5299344 -0.88245267 1.2931958 0.5030147 5.5107636 -2.173989 -4.69771 -2.9147494... |
10,650,383 | 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). | 10.851329 6.5423665 -0.50474334 -7.1581607 1.7788863 1.7750182 -7.4101458 3.9114776 -7.6415215 5.8088107 7.249776 -8.678929 0.62621397 1.9740373 -3.8500707 -0.43444273 2.7813535 6.3219957 -0.81171674 1.1965709 -3.506559 1.8010738 -7.0794897 -12.455353 -2.8216166 7.897557 -1.6315048 14.514535 -6.4808173 -2.2653117 3.003... |
86,289,192 | (10Z,13Z,16Z,19Z,22Z)-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 (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a ... | 9.730693 27.487808 5.8922772 -12.067461 6.1449604 -28.489529 -8.946605 16.593748 -5.230242 20.546339 27.89172 -20.240755 4.1448593 9.603421 7.4149156 -11.297174 12.276748 7.2157917 -44.065193 15.318288 -19.330862 -17.704994 -17.219896 -26.529709 -20.997776 13.761782 5.6814127 29.486895 -12.5860195 -19.084309 0.5108548 ... |
9,852,981 | Ceftaroline fosamil is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against ... | 1.8325545 12.4279995 -9.564862 -5.0576863 2.5576189 -9.152576 -8.373463 3.1073794 -5.6759987 9.146571 8.161516 -10.448507 2.1843824 12.42699 1.0450649 -7.322384 2.3034537 -0.039981637 -12.009346 11.535616 -5.279722 -6.935334 -10.213585 -8.369988 -6.4844875 2.386158 -0.5757002 6.0424294 -5.660586 -11.426808 -2.1573436 1... |
9,957,785 | Beta-D-Galp-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-lactose. | -2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.... |
54,730,538 | 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-on... | 2.5635748 5.446886 -0.6653261 -4.170608 -2.4223366 -6.4601517 -5.9641256 3.3014884 -1.6797832 2.5355177 7.913213 -4.997409 2.4554667 2.4829173 0.9301334 -4.367262 3.81978 0.94099414 -10.01448 3.8473766 -4.938558 -4.472707 -2.250777 -5.46977 -3.883846 0.42965484 2.4531603 7.9319544 -2.460305 -6.4987864 -2.869705 -2.9658... |
25,258,213 | Lycojapodine A is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an anti-HIV-1 agent. It is an alkaloid, a lactone, a cyclic ketone, a br... | 5.9560814 5.1644254 -2.8853557 -1.2509189 -5.0207567 -0.3337226 -4.24807 0.355896 1.1891739 3.9960637 4.06336 -2.5689518 -1.9096563 8.874919 -0.4122433 1.1711618 10.10881 1.2455862 -4.5223317 3.9492352 -3.3224814 -3.6708221 -8.502437 -0.081055894 -4.0611806 0.32472837 -0.20505938 10.03387 -0.9363184 -3.03201 1.7578828 ... |
53,356,511 | Pisonin A is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a membe... | -2.7615697 2.0320446 -1.1003588 -1.0274534 -0.88364834 -5.087849 -5.5502963 0.102644086 0.54628664 1.122943 6.622177 -6.6103716 -0.61146593 10.351471 5.270584 -0.9187848 4.6461363 -0.19929093 -10.144443 5.055993 -1.5087645 -3.615557 0.4731254 -3.1945157 -0.25710425 -1.2287674 -1.7143141 6.948305 -1.5552994 -2.0139663 1... |
24,775,057 | Gelomulide K is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by a 1beta-acetoxy group and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (H... | 4.2560153 5.8025413 -2.5123477 -1.9633443 -6.5829315 -4.7012134 -6.546181 -0.45367378 3.6656785 6.5615873 6.7182975 -4.877548 -1.0231166 11.731114 3.2957778 -2.7691858 12.117432 -1.6679748 -11.865605 3.9085832 -0.6549959 -11.899963 -7.223008 0.9046199 -7.1694307 0.7872939 0.70745873 12.641588 -0.045435734 -6.0748587 2.... |
129,900,406 | (3E,5Z)-dodecadienoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a (3E,5Z)-dienoyl-CoA, a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of ... | 8.347987 22.89849 4.9982057 -7.9049606 6.475537 -25.578342 -4.887744 15.86773 1.8301425 15.815293 19.230019 -15.565855 1.7600834 9.685403 6.736127 -9.820802 9.898294 1.5690137 -37.22789 15.258979 -19.326601 -18.668715 -18.794561 -18.990803 -18.159092 7.990756 5.78763 21.484228 -8.938178 -16.084455 -0.26672426 -1.033459... |
91,825,664 | (2R)-2-hydroxytetradecanoate is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradeca... | 1.9763765 2.5242462 1.282286 -4.832923 0.27472842 -4.4650407 -1.2635915 4.2543826 -3.7104113 2.5267987 3.7311122 -6.523482 0.8039661 -2.541864 -2.1842527 -3.1698883 -2.3458319 2.6254127 -5.849307 -0.24441811 -5.471527 -4.340142 -0.65580857 -9.068682 -1.8832006 5.185271 1.2729032 4.6984344 -3.776739 -4.0395727 0.0612805... |
588 | Creatinine is a lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has a role as a diagnostic agent and a human metabolite. It is a lactam and an imidazolidinone. It derives from a creatine. | 0.039593577 2.7871761 -2.331861 0.052493595 -1.6392525 -1.5232859 -2.717744 0.6754953 0.37933338 0.9766367 1.4861592 -3.4409883 -0.0017099082 3.6859548 -0.13744316 -0.69339526 1.9039756 0.7047499 -2.5693872 1.6098666 -0.7740182 0.7085706 -2.4895265 -0.44769293 -1.722998 -0.83932006 -1.1329263 1.9759153 -0.59160376 -1.8... |
16,655,287 | Gypsosaponin A is a triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpeno... | 6.1609488 25.241325 5.273565 -5.7556624 -10.293989 -56.166916 -3.3975565 -4.746557 39.045994 22.552437 9.079713 -19.7325 -33.073418 41.649815 19.883749 0.81008583 38.3143 -24.970844 -76.53092 38.181824 -20.639841 -57.17529 -40.893524 -8.677413 -40.511723 10.091265 1.91559 39.387978 6.78856 -20.881414 13.302033 -1.50086... |
8,616 | Peucedanin is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, an aromatic ether and a lactone. | -1.9535898 2.084756 -1.899175 -1.8823109 -2.2619653 -4.922205 -4.635746 2.278931 -0.3940419 1.0070648 7.125361 -8.801037 -0.81762624 10.954269 5.1129885 -2.420174 3.3428292 -0.99252844 -9.88541 4.7232475 -4.7878957 -4.080171 -0.2454845 -3.786999 -0.6913454 -0.8471637 -2.3625264 7.3795223 -2.1753001 -3.7147388 0.7434418... |
71,581,046 | 2-hydroxystearoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is a conjugate base of a 2-hydroxystearoyl-CoA. | 9.797071 21.419573 7.3057966 -12.243848 7.9723434 -27.04513 -5.5321317 19.69046 1.799834 14.772478 19.531052 -19.489815 -1.1830751 4.613061 3.7473722 -12.968707 2.7285118 2.5208275 -35.592304 11.13896 -25.569944 -20.620863 -17.723227 -24.848076 -18.164255 13.015027 4.789716 21.112797 -11.98036 -17.880846 -0.18535185 -5... |
90,659,334 | 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-... | 10.651104 25.905045 0.6062383 -6.616219 1.4022114 -29.666779 -7.711859 12.012494 8.371621 20.264797 21.744003 -19.789814 -2.0398023 21.04403 8.77518 -5.7123647 17.382238 -3.7356334 -39.47914 21.164553 -25.75344 -25.053404 -27.754103 -13.114477 -24.30573 7.4375987 3.3923323 30.671953 -6.8224845 -18.948706 0.4975422 2.83... |
86,208,118 | 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-... | 10.606804 25.34787 -0.01019758 -6.2425075 1.9942579 -29.843838 -7.816629 12.057733 7.928424 19.87647 20.814415 -19.107079 -1.8560674 20.738525 8.228936 -5.57749 16.362799 -3.5752273 -39.02242 21.389862 -26.27533 -23.875849 -27.180738 -14.042501 -24.235014 7.5927577 3.4048731 30.726295 -6.2435627 -18.234514 0.5327934 3.... |
70,698,012 | Hydrangenol 4'-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a rol... | 0.61953336 13.18962 0.5152993 -3.9656696 -0.108264565 -19.05549 -5.9906073 1.3333975 6.285648 4.294261 6.170344 -7.6924987 -5.1135035 14.49512 6.371861 -1.3474891 9.276084 -2.6151395 -24.46466 11.192621 -6.0681305 -14.242757 -9.724908 -7.677324 -7.5975585 1.5307368 -0.08554722 13.122609 -0.25522768 -5.4481125 2.8162038... |
62,019 | R-29148 is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and a... | 0.41874728 1.5319567 -0.841272 -0.9968227 -2.8522916 -1.5257568 -1.9010456 -0.18475522 -0.4275406 0.24639466 4.2179 -1.4879882 -1.654223 0.23694614 -0.256219 -0.6887306 3.5362775 -0.13146442 -5.48381 2.9120102 -3.885399 -4.272601 -2.5351703 -0.9960106 -3.1603324 1.2251469 -0.88105285 4.708191 0.30921075 -3.8227816 -0.0... |
6,437,358 | Rhizoxin is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles. | 6.807971 11.725178 -4.3891616 -4.3485756 -8.294656 -12.266619 -14.308215 1.4824758 0.1260905 12.316918 12.227305 -8.25271 1.2913809 18.105894 5.264268 -5.766118 12.61079 -1.7576606 -25.589993 9.301777 -5.9253235 -16.745737 -11.002096 -3.9808996 -14.989968 2.3376489 4.222472 21.462614 -1.2898993 -10.833531 4.0842 -3.138... |
70,698,100 | 14-hydroxy-6,12-muuroloadien-15-oic acid is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a carbobicyclic compound, a hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of octahydronaphthalenes. | 2.4205177 4.220388 -1.7479496 -2.548412 -3.6648018 -4.6211205 -4.301525 0.36653793 0.04011953 6.1764565 0.68758434 -2.4450529 -1.036948 6.409262 0.6161001 1.2059467 6.294194 -1.519455 -5.492622 5.9160967 -4.784341 -6.494443 -6.813008 -4.1837826 -4.51962 0.65772843 0.9800544 8.59139 -0.31139565 -2.7681053 0.70682037 -0.... |
129,011,051 | Alpha-D-Rhap2Me4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)penty... | -6.062414 7.66143 0.48030457 -2.7937334 0.93460095 -22.009892 1.6310276 0.4229803 7.767041 7.659111 7.0442495 -4.482929 -9.779146 11.200155 7.692602 -3.5875924 10.355371 -9.663107 -33.305817 14.225103 -10.732922 -21.022474 -11.286268 -6.3230615 -13.654564 2.716703 2.5034642 12.583605 0.5110759 -10.635166 3.9674969 -4.4... |
9,839,084 | 9-oxo-ODE is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-). | 3.813138 4.3626947 1.1107563 -6.0602727 -0.5960376 -4.7750015 -3.4906945 4.661458 -6.2857013 4.7195644 7.1693044 -6.6299615 3.8549309 -1.3173368 -0.28908464 -5.358992 2.9319022 4.009548 -9.290081 1.4012527 -2.9294717 -4.3963614 -0.41823304 -10.131729 -3.3321548 4.7055755 3.5872955 8.875699 -5.4192343 -6.3441696 -1.0834... |
71,346,720 | 4-{[(4-aminophenyl)sulfonyl]amino}butanoic acid is a sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid. | -1.593496 3.3403378 -2.439923 -2.8109634 2.9908686 -7.016017 -4.0241876 4.1364427 -3.0877495 3.050086 4.1295385 -5.6885757 0.3882189 1.5312294 2.454174 -4.1424484 0.44886202 0.051464353 -8.088333 3.1425393 -5.2198515 -2.8005788 -0.8863132 -5.8049383 0.46472245 0.7174727 0.8641053 4.261671 -4.5173907 -4.5541058 -2.20385... |
5,318,997 | Icariin is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively.... | -5.6209283 8.334211 0.8602265 -3.6839566 -1.3960441 -23.883495 -4.924421 1.294037 9.957376 4.1798596 7.734925 -13.478509 -7.9854064 22.107141 12.008593 -2.5785139 11.092186 -8.125088 -34.883217 12.460543 -7.765431 -17.996918 -8.696008 -11.713621 -7.5711102 -0.34086344 0.12713364 16.043467 -1.1650621 -6.5334673 2.023621... |
6,602,428 | Keto-L-tagatose 6-phosphate is the open chain form of L-tagatose 6-phosphate It is a conjugate acid of a keto-L-tagatose 6-phosphate(2-). It is an enantiomer of a keto-D-tagatose 6-phosphate. | 0.67339224 8.865219 1.6311653 -2.2449882 -2.0972543 -9.366879 -1.4712907 2.8829725 0.05765161 2.5847561 5.3199067 -5.5638022 -1.5171163 2.086073 -0.3052195 -0.13069843 0.5165691 -0.31259352 -10.613115 4.9572396 -5.8859034 -6.770651 -4.3708396 -4.2112556 -5.033978 2.425144 1.5057613 4.5427523 -2.5321627 -5.106483 -0.280... |
75,905,628 | Antelmycin is a nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has a role as an anthelminthic drug, a bacterial metabolite and a nucleoside antibiotic. It is a pyrimidone, a N-glycosyl compound, a glycoside and a carbohydrate-containing antibiotic. It derives from... | -3.2185879 15.9330225 0.52430654 -1.6137722 -0.9960238 -26.590073 -7.957563 2.2039988 7.0877304 5.0852284 4.492555 -14.375013 -11.680874 12.998536 1.3204763 -0.647974 3.0779676 -6.718588 -32.921738 13.436917 -11.305748 -16.190413 -10.976013 -7.504998 -9.89061 6.7819324 -0.2531928 8.537341 -0.15132588 -12.529738 4.01770... |
91,471 | Lupanine is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lac... | 7.306448 4.9691753 -2.5687807 -0.9648565 -2.7935452 -1.095387 -7.5160456 0.7529085 -1.8015672 3.1286666 3.00531 -3.260313 -2.368104 7.080502 -2.63806 3.1459632 8.406628 1.9200678 -1.9015936 5.386701 -3.7951996 1.8624822 -7.8240433 -2.9677002 -4.0927615 -0.43017337 0.55692774 10.039845 -1.2751024 -0.78413194 2.1612787 0... |
91,650 | Pyrimethanil is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea... | -0.27973303 5.784223 -3.1259568 -3.7306302 1.0399101 -2.348161 -6.264298 3.0698135 -2.5368712 2.6570878 4.8160877 -4.0618606 1.7773746 7.286762 2.9771323 -3.32609 1.5944415 0.0006862618 -7.039158 2.9330945 -3.0677755 -1.2710352 0.06320042 -3.445599 -1.3515124 -0.30089757 -0.35760072 4.710732 -1.3360754 -4.1489754 -0.10... |
129,900,416 | (E)-hex-4-enoyl-CoA is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-en... | 5.486937 20.889408 3.7501569 -5.75072 5.5244827 -24.743124 -3.6028159 13.9982605 5.371692 13.598198 15.5883465 -13.097663 0.18388289 10.072817 6.186133 -8.197025 9.048794 -0.49671012 -33.71864 14.906596 -18.144012 -17.16353 -19.00356 -15.6111355 -17.054958 6.0203633 4.972185 18.571732 -7.2076583 -13.802239 -0.57123923 ... |
441,084 | Cephamycin C is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3. | -0.3827158 5.9891295 -4.262829 -5.5399985 -1.8757031 -7.361878 -3.323996 3.226321 -0.18106632 2.4992876 2.258829 -7.584136 0.9998715 0.48285943 -3.1487348 -4.74513 2.885618 0.42342836 -9.612192 7.1977024 -1.9669793 -7.310197 -5.712579 -7.229392 -3.5260074 0.9986676 1.4893126 4.6248217 -5.272739 -9.014047 0.51645267 -3.... |
146,170,810 | 5-hydroxyuridine 5'-monophosphate(2-) is a 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3. | 1.2288356 7.57651 0.36980417 -0.06140457 0.8653263 -11.578012 0.19381148 5.6275997 7.8554296 1.3402112 4.0228343 -6.465596 -2.8191254 9.596111 1.7460625 -2.8433797 3.252348 -1.0370672 -15.722221 6.974594 -6.1613593 -9.259492 -7.3409634 -3.7830684 -5.868662 0.08181244 -0.27197716 5.0872 -1.7583541 -5.778109 -1.007358 -1... |
28,125,540 | 4-oxo-L-proline zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is a tautomer of a 4-oxo-L-proline. | 2.385349 2.539266 -0.57501125 -0.9926784 -3.310892 -2.7789967 -0.95185804 -0.16350478 0.17012273 1.5375499 1.5399591 -0.55807227 -0.1167547 0.16040933 -0.747973 -0.5144235 2.0571318 0.49815354 -0.1273945 2.5447574 -2.8261805 -1.5906029 -3.0687585 -2.3811517 -1.5492418 0.81087804 0.34244087 2.52838 -0.6511895 -0.8162423... |
40,423,437 | 2-methyl-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan. | -0.5402557 2.8409224 0.10996077 -2.8109457 -0.9275104 -5.2710137 -2.6265469 2.6233113 -1.9820298 0.7608703 4.4494505 -4.408159 1.3993238 5.125588 0.85233563 -2.8834872 -0.15915829 0.735201 -5.362168 2.595909 -5.908717 -2.7959213 -2.0743496 -5.1796584 -0.20871624 0.46492895 0.99961686 3.8114622 -1.5512445 -3.1717563 -2.... |
56,598,063 | Clethroidoside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a secondary alco... | 8.613824 16.39558 4.6236653 -4.4556293 -7.8284903 -31.188734 -2.591895 -4.199575 23.964586 15.520754 13.039685 -15.994839 -19.404524 28.5162 11.979309 -2.8663332 29.612349 -14.664834 -47.463455 21.996859 -10.179819 -37.798492 -27.346138 -2.4592605 -27.797363 6.8187065 -0.5280844 29.114702 4.3483768 -17.520529 10.020542... |
10,848,131 | 2,4-dihydroxyacetophenone-5-O-sulfate is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinar... | -2.83152 0.9929353 -1.3084629 -1.9346777 0.061853904 -7.774583 -2.3022175 1.4611738 1.286242 1.1965576 5.4386063 -5.422815 -0.23321414 5.833133 5.699851 -1.526306 2.2158995 -0.9672316 -9.49926 4.3285165 -3.458449 -4.7249784 0.27102625 -4.8285985 0.8061101 -1.7543701 0.41115296 5.623965 -3.6632388 -1.2336949 -1.2395765 ... |
5,319,268 | D-tyrosine betaine is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine. | -1.4026867 0.7850004 -0.30949274 -3.2862282 2.5324752 -5.4281325 -2.3999112 1.46372 -4.1742663 1.6603951 4.887611 -5.4971533 2.0711296 6.7649183 2.1863222 -1.8613132 -1.7288377 -0.09731031 -8.024392 2.085799 -3.9392357 -4.7106843 -1.6376936 -4.0592647 -0.6588963 1.8750455 -0.81970006 5.3409114 -1.4640956 -4.6415524 -1.... |
11,422,414 | Stevastelin B3 is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle. | -4.326312 8.758748 -6.659984 -1.8155223 -6.02872 -10.075795 -3.0472023 1.7795637 -2.175962 3.6284425 1.5140425 -15.080848 -1.3714796 4.0931582 -4.9186473 -2.934038 -1.489656 3.6524749 -19.202799 2.297342 -11.342869 -10.879843 -4.5772867 -13.7596445 -8.617915 8.02501 0.9334637 13.766695 -6.5789313 -9.589027 2.9406755 -9... |
86,289,366 | Biochanin A 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a biochanin A 7-O-beta-D-glucoside. | -2.874751 7.577367 0.9919524 -3.2955863 0.22169115 -16.161366 -6.9354773 2.8485637 4.2357035 2.899669 6.4835453 -10.728922 -4.8652883 13.916714 7.4795747 -3.063419 6.0023212 -3.6832392 -20.746435 9.182715 -6.7478437 -10.497114 -4.993814 -8.317228 -3.7214408 0.38403523 -1.1520501 9.23958 -2.1882777 -5.8423967 0.5986885 ... |
170,796 | 5alpha-androstane-3beta,6alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. It has a role as a mammalian metabolite. It is a triol, a 6alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy ste... | 6.747864 4.6505737 -0.41155165 -1.5954769 -2.7884743 -6.016869 -4.5150576 -0.94509333 3.68493 7.996516 5.984028 -5.1525493 -2.8543854 9.67731 1.8587177 2.4565744 11.033083 -2.856874 -10.132766 6.405801 -5.615766 -8.790962 -7.5386276 -0.42624074 -9.404519 2.5982232 1.3051727 13.340335 0.65995765 -4.992447 1.7928681 3.23... |
125,846 | Cefotiam hexetil ester is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam. | 2.9458344 11.023323 -7.485002 -6.911227 -1.1384966 -6.9272656 -11.607839 3.9807463 -4.6748075 8.357868 6.4004416 -11.397474 2.0419307 11.379399 -0.57466996 -3.8293006 6.4088993 1.1129582 -12.6467495 10.330334 -5.37402 -4.222733 -11.398149 -11.003831 -7.91222 3.0435839 0.8144249 12.315394 -3.6042767 -12.829821 3.7681265... |
4,284 | N,N-diethyl-m-toluamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. I... | 0.7479731 2.8102112 -1.2950631 -2.4600916 0.33975297 -2.2628052 -3.3416412 2.5683029 -4.9569135 3.760878 4.648088 -4.4573207 2.1096177 2.3240724 1.9087491 -3.0307033 1.5316637 -0.42972422 -5.3569736 2.5319104 -2.596468 -2.1503987 0.10296354 -4.096775 0.15902519 0.9852611 -0.68346775 3.7566497 -1.2280341 -6.0434957 0.10... |
9,886,273 | (11R,16S)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has a role as an anti-ulcer drug, an oxytocic and an abortifacient. It is an enantiomer of an (11S,16R)-misop... | 3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.... |
45,480,645 | Coenzyme F420-1(3-) is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has a role as a coenzyme. It is a dialkyl phosphate anion, a member of pyrimidoquinolines, a ribitol phosphate and a dicarboxylic acid dianion. It derives from a 7,8-didemethyl-8-hydrox... | -1.1650032 14.723368 0.24911353 -7.82705 -4.2695713 -16.863699 -5.5935216 9.579255 0.08607866 0.23458341 11.257738 -14.670609 -1.1425897 12.84138 -1.0670421 -5.8689766 -0.5543946 0.9946209 -20.925177 8.810744 -17.403332 -11.948624 -6.446126 -12.289522 -7.17846 3.0389802 3.153013 10.711499 -6.5295134 -13.588961 -2.85475... |
37,461 | (+)-butaclamol is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary al... | 3.6739726 5.613835 -2.7642734 -1.9706637 -4.182842 -4.419941 -7.6038904 0.9675258 -2.8596585 4.9959617 7.5645356 -4.276314 -0.13728678 11.780332 4.129561 1.2104774 10.629141 1.8806117 -6.8496366 5.897452 -5.712907 -0.53142196 -4.0949526 -7.797261 -2.4255564 -0.12158218 -0.29259083 14.204754 -1.7868284 -2.2090619 1.2370... |
16,129,704 | Bivalirudin is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of ... | 3.798456 33.03342 -0.9403031 -57.226967 0.61735195 -58.49716 -18.2881 27.689167 -32.928795 13.2183075 28.72743 -45.298054 3.888278 -19.231474 -5.253145 -30.851225 8.795863 -0.1964069 -40.768185 30.914404 -46.969635 -30.36114 -26.97133 -51.983162 -16.381746 16.806238 36.238308 34.690292 -27.712278 -45.818653 -1.1610276 ... |
6,439,493 | Thunberginol F is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catech... | -2.1416616 4.663794 -2.6663218 -2.8926055 0.98381025 -6.671966 -4.7086344 2.530332 -1.8513498 0.74570346 6.9719515 -6.6177373 2.9260848 9.7723055 5.672012 -0.66262585 4.1515875 2.5787342 -10.277478 3.6420586 -2.4857812 -4.6569366 0.50621176 -5.4934783 1.7824192 -1.3450974 -0.31546906 8.047095 -1.7281294 -3.3532908 -0.3... |
188,496 | Lanigerol is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol. | 4.1192226 4.4666204 -1.794557 -3.6398354 -4.6187086 -2.4680943 -4.736582 -0.98030865 -0.8276081 2.8703444 8.516281 -7.564685 -0.40779144 11.277605 3.5487525 1.2831228 8.479534 -0.40582627 -7.2301173 4.221555 -4.370593 -5.824236 -4.199902 -1.4932806 -3.4612756 1.2683853 -1.3826017 11.558408 -1.3402009 -3.1460662 2.91112... |
146,170,789 | 8-(4-hydroxybutyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of muc... | -0.24041945 6.976992 -2.39409 -2.7685022 -0.47624582 -0.84594405 -5.279279 4.8976555 0.1470737 1.6568834 4.4380937 -7.789571 -0.1459022 11.225636 0.1529529 -3.7010574 1.5100054 2.0990188 -10.399014 2.8158023 -4.5564303 -2.4459472 -2.9155746 -4.82721 -3.384372 0.57244396 -0.245206 5.292301 -3.01289 -4.980268 0.9256765 -... |
124,202,392 | 2-hydroxyhexacosanoyl-CoA(4-) is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxyhexacosanoyl-CoA. | 10.69455 22.156176 7.8569064 -14.967076 9.144246 -28.41009 -6.1335607 22.145798 -0.19615981 15.77216 21.061573 -22.623087 -0.8656086 2.958277 2.9030619 -14.373423 1.4299241 5.146006 -38.344067 10.31745 -27.448812 -21.552729 -17.528065 -30.199703 -18.801142 16.65411 4.8003144 24.02823 -14.184355 -19.136333 0.41851625 -7... |
53,982,154 | (2R)-2-hydroxytetradecanoic acid is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid. | 1.2043816 2.7727702 0.21154869 -4.3848114 0.7419646 -4.1513433 -0.9467878 4.2147017 -3.7406304 2.113131 3.2180552 -6.9558764 0.83396614 -2.1176307 -1.5929916 -2.465933 -1.3838019 2.6021736 -6.8560805 0.38496166 -4.576518 -4.027488 0.085595965 -9.039064 -1.885797 4.7072296 0.9126349 4.685615 -4.041822 -3.804699 0.561017... |
25,087,159 | Tungsten-183 is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2. | -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... |
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