CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
135,926,564 | Futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine. | -1.3906919 9.5566435 -0.5658595 -3.0859065 1.6658797 -14.5006 -6.008196 7.763151 4.181779 3.5815668 4.7479925 -10.87912 -3.178763 9.6364765 3.9146614 -3.1549146 3.2980883 -0.30437577 -17.123724 6.1389008 -8.737046 -7.957343 -8.877741 -7.5881248 -3.8702312 1.8624114 -1.1348467 8.248779 -1.1081572 -9.529884 -0.06761877 -... |
442,410 | Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. | -2.4952745 4.8400764 -2.6172042 -1.9774015 1.3482938 -8.504327 -4.0957017 2.6060874 -1.8157852 1.9167244 4.1073503 -6.332038 0.9687727 8.32019 4.732897 -0.22720642 3.1692762 0.5709628 -9.974631 3.7981784 -3.2954822 -5.587505 -0.5054044 -5.530384 0.9524808 0.84076786 0.17222285 6.745651 -1.3170379 -2.5027227 0.20813048 ... |
269,025 | N-hydroxypipecolic acid is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid. | 2.4383175 2.6492388 -1.4434848 -1.5100093 -2.3035688 -1.7911718 -1.5930946 0.9249909 -1.2544746 1.4254458 1.5972968 -2.377822 -1.166697 1.2996187 -0.7795321 0.3270884 3.0171103 0.5921618 -1.0875311 2.781358 -2.2366924 0.3605466 -4.186073 -1.9992008 -1.6401925 0.49283302 0.6801978 3.8090713 -1.0453074 -0.75319207 0.5487... |
139,036,283 | 3''-O-propanoyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-). | 4.8142133 16.348843 4.1700454 -1.7219436 5.0435057 -23.290602 -3.4607792 10.100295 12.463204 7.91406 8.250931 -12.128488 -6.0996923 11.622712 6.262947 -5.239422 4.3349595 -3.3848698 -27.942348 10.93057 -12.402878 -13.923108 -16.391872 -5.9115086 -13.645071 2.3435142 -2.2644174 10.77984 -1.1180354 -11.852901 2.0051684 0... |
30,131 | Dextilidine is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ... | 2.041842 4.8922696 -1.9044961 -1.5707471 -1.3922782 -3.762466 -5.4666557 1.2016886 -4.343304 5.6544952 4.8859897 -2.6470764 1.6004637 4.18608 4.1739154 -1.4307263 4.340834 -0.32292032 -6.6715794 4.640836 -3.4692879 -3.0776598 -2.504578 -3.0416846 -1.5613549 -0.15568867 -2.0166986 5.031112 -0.058263317 -7.66072 0.396532... |
10,373,263 | 16-O-acetylgitoxin is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin. | 8.241869 12.619256 -1.5809499 -4.298297 -8.103335 -20.319084 -5.845767 -0.17497045 13.824547 14.741268 9.535681 -8.513084 -11.476495 23.922983 7.4729357 3.6944497 21.235537 -7.649155 -35.01238 17.976686 -11.730038 -27.44878 -21.837952 -0.13635233 -20.205465 1.219409 -0.9274889 26.48477 3.494583 -11.398489 6.4771905 -0.... |
5,162,682 | Dioxo(sulfanyl)molybdenum is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group. | -0.061765168 0.48472902 -0.7130961 0.51676655 -1.803297 0.8131211 0.7556831 0.42536253 -0.5440137 0.5974361 0.2863581 -0.29500228 0.9010484 -0.091870844 -0.27207056 -1.0318302 0.16803701 -0.42001706 -1.0519367 0.70658374 -1.0422248 -0.16060439 -0.68026847 -0.14393786 -1.1594459 0.058076642 -0.61865246 0.15311132 -0.266... |
12,898 | Tolylfluanid is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for u... | -2.196414 3.3479064 -4.546602 0.27131438 -1.0468916 -2.0270503 -2.4981766 1.4011735 -5.5718627 3.983584 6.946452 -3.649139 1.7410145 4.382367 4.0987225 -1.8569937 2.1998703 -2.012352 -10.276081 5.64851 -7.7788296 -2.3701472 0.9498644 -4.5317454 -2.101464 1.2703143 -1.7137308 5.75337 0.8350042 -7.0624437 -2.701887 0.753... |
53,239,772 | (17Z)-protosta-17(20),24-dien-3beta-ol is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a ... | 5.9480367 4.4545054 -1.9310148 -3.8547206 -6.625791 -2.1979034 -4.088373 -1.2096205 1.7433941 9.740375 11.181138 -8.687564 -2.0206492 12.084708 4.6596475 -1.9540966 15.01375 -3.5887952 -10.476048 2.1168015 -2.8806305 -12.207145 -8.005153 -1.0832282 -9.870824 2.174618 -0.14631075 19.523233 -0.37207922 -8.482635 2.121808... |
25,271,803 | Flunixin(1-) is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin. | -1.5344113 6.6270003 -3.0771248 -3.0779886 1.7020655 -4.245972 -8.352088 2.803955 -2.7529147 3.5130644 6.514569 -3.741615 -0.664977 7.801881 0.8629265 -1.0497738 5.2232924 -1.8363976 -9.32081 5.355194 -9.4534855 -2.238609 1.2157012 -6.4435554 -2.6697402 -1.2286174 1.5434501 5.374008 0.5593692 -4.1043525 -2.6934915 0.41... |
162,412 | (-)-phaseollinisoflavan is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite. | -0.031903874 3.0164793 -3.8733118 -1.3731247 -0.1626184 -7.301904 -6.4183683 2.4472363 -1.0736046 4.1940875 7.215257 -7.663596 -0.13884093 11.601276 7.271906 -1.0422453 7.275487 0.91364765 -11.0077915 3.933357 -3.7641075 -7.9492927 -2.5332532 -3.2370036 1.0900307 0.89334464 -1.9730101 11.29888 -0.41933537 -3.7626512 2.... |
822,306 | N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino comp... | 1.3225164 7.9956884 -5.1332874 -4.5369678 0.53244483 -4.081792 -9.327672 4.7656 -5.7240386 4.989018 7.057837 -8.216129 0.0015897155 12.887541 3.9182649 -3.4707243 4.7894263 0.7661487 -9.056342 5.975645 -6.030078 0.59687763 -3.4583616 -6.5179186 -1.5593795 -0.95284224 -2.0024207 9.606815 -1.6699895 -6.152934 0.94121075 ... |
6,857,649 | (dioxido)hydroxidodioxidophosphate(.1-) is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-). | 0.90551776 2.8082623 -0.049028486 0.1641161 -1.0313169 -1.5330245 1.5799481 1.9771417 0.80634934 0.9868825 2.2634869 -0.8713309 -0.14255962 0.77758634 0.1848477 -1.2603121 0.21786898 -0.48987523 -3.0386734 2.2756894 -2.6349256 -2.1773694 -2.3766403 -0.22036599 -2.7201138 0.29313508 -0.74850094 0.964384 -0.58227277 -1.7... |
188,803 | Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-). | -1.855786 3.489788 -0.63755494 -6.519149 -1.8334115 -8.345101 1.3871229 3.2622495 -1.9948591 0.8577976 1.8767273 -5.6336894 -0.17022096 -2.9395146 -1.0705485 -3.8735416 1.0127554 -1.5008767 -6.4242926 4.1064262 -4.668003 -6.272212 -2.2025445 -6.229746 -2.3753886 0.6736903 4.603415 3.4233289 -3.1929953 -7.037402 -0.9216... |
17,358 | Sulfur hexafluoride is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800... | -0.24328768 1.8640704 -1.632836 1.9539158 0.24584466 1.1983185 -2.862789 -1.190959 -0.6324785 0.8965357 1.6948563 0.042445406 -1.5372087 2.7923534 -2.0404408 0.3559516 2.4392543 -2.5392263 -3.0091658 3.8339772 -5.3549714 0.4088514 0.6887635 0.08816446 -3.661457 0.3743607 0.12043142 0.31137952 3.0193496 -0.39330715 -2.5... |
11,762,505 | 4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a me... | -3.8423498 2.9910188 -2.734016 -2.5124788 -4.2094183 -10.817457 -6.905397 -1.7122484 4.3315535 2.6375723 10.8635 -11.234906 -1.6475551 17.425428 9.22765 -0.16732945 10.651917 -0.3059937 -19.275091 7.1631746 0.22212246 -12.177777 -1.6175681 -2.4323864 -4.1577263 -0.023025587 -2.6067133 15.542023 -0.42251745 -5.5556984 5... |
24,891,645 | N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a... | -3.930251 8.71002 -3.8577805 -7.090275 5.41517 -8.572693 -11.296919 6.217881 -5.518254 5.0070066 8.702117 -9.022954 2.4030883 8.867531 6.6331997 -3.4173806 1.5544685 1.8701532 -12.264777 6.3699217 -8.73241 -2.468816 -0.97306824 -10.391069 -1.089473 0.5119302 -0.93280876 10.265228 -4.88739 -7.036787 0.22772259 -0.685242... |
5,281,814 | Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone. | -2.0523336 2.9112668 -3.1294165 -4.755694 -0.899157 -8.135054 -6.2275 4.1241555 -1.368613 2.8877969 7.720609 -8.548349 1.8228629 11.522604 7.6160035 -2.29101 6.460018 -0.22528327 -13.468263 1.9616787 -3.22209 -7.2996273 -1.1472691 -8.013048 2.109247 -2.660104 0.3894705 10.671735 -3.8191178 -3.0047295 -1.462233 -0.07732... |
53,481,705 | 1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derive... | 6.6741104 10.422311 4.6458735 -11.842216 6.6339293 -8.5463505 -5.7711377 9.008853 -9.641634 8.326213 15.670461 -13.14921 4.6161485 1.1744702 -0.596866 -8.973024 -1.0178862 11.094785 -21.64981 0.7358594 -8.373409 -7.853501 -0.6578187 -20.47712 -9.577494 13.510614 -0.65149766 20.95118 -11.340396 -12.907126 0.51189023 -9.... |
9,799,888 | N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an... | 0.35539708 9.520775 -2.912295 -6.7291737 3.8264732 -7.706397 -12.201912 4.202376 -8.029227 4.3493004 8.50017 -9.444134 3.0767846 8.6510515 3.718859 -3.3628852 -0.45649955 1.888347 -10.432209 4.5275807 -7.923788 -0.5744746 -1.2243935 -7.766676 -2.3257806 -0.13740087 -1.7171814 7.673861 -2.5419652 -6.876098 1.0483927 -0.... |
10,017,318 | Angelitriol is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet ag... | -2.367969 2.488198 0.10856892 -1.5860602 -4.091423 -6.3121862 -5.3276215 1.7642286 -1.149727 2.8062053 7.2735486 -6.611099 0.623749 10.127991 4.314366 -0.83027244 5.4980674 0.5431117 -12.659857 4.108139 -5.2735987 -5.059076 1.460468 -6.316503 -2.9861207 -0.47599494 -0.52491605 10.025326 -3.3910985 -3.0715938 1.1739899 ... |
443,023 | (+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol. | -3.830154 3.606443 -1.416855 -1.2316934 -2.0378685 -9.998163 -8.917037 -3.653201 1.5316641 4.3931394 11.37411 -10.19768 0.016658664 17.897007 9.069452 3.7089612 7.614355 -0.77986586 -17.113857 10.591493 -2.6532753 -5.86883 -0.5157268 -7.1449914 -4.7574544 0.6702501 -2.6668282 15.463564 -0.27730563 -0.509303 7.739132 -2... |
84,672 | Ethyl green(1+) is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion. | 0.1065308 7.773563 -8.409332 -1.861097 4.2647934 -7.108816 -10.291946 3.5273204 -10.859831 11.530258 11.073385 -10.57884 1.7047544 13.764858 11.779565 -5.5993876 1.2106566 -0.8328514 -15.2256155 4.629979 -6.9685197 -7.1902304 -1.0734086 -3.318943 1.9291189 1.5432901 -5.103564 9.506166 1.4335923 -15.084209 -0.09758199 -... |
86,289,539 | 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3. | 9.524958 21.940985 3.4225245 -6.807415 4.1464744 -24.134249 -6.2933574 14.674946 7.277126 15.351457 18.900711 -15.542804 -3.0446453 13.901701 5.398292 -10.718773 10.955734 -1.0678283 -33.376625 14.196412 -23.129993 -21.834646 -22.033651 -14.4767885 -19.088657 8.27164 3.6249294 23.091394 -7.451651 -17.448526 -1.4432039 ... |
24,755,545 | 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid. | -3.4859393 10.117979 -6.0198693 -7.1503696 2.971214 -11.02683 -13.455346 3.5853226 -4.70971 -1.7208991 10.947676 -10.532699 0.73100096 9.086756 3.6781363 -1.0901775 2.9248838 1.6913773 -19.05932 7.9447756 -9.631679 -5.65897 3.0717337 -11.2974825 0.7134272 -1.1572632 -2.9768157 11.004095 -1.2041358 -6.7778587 -3.4601884... |
7,019,935 | N-[(2S)-2-ammoniobutanoyl]glycinate is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine. | 0.965533 1.1111157 1.8512881 -4.0521216 -0.5339242 -4.207155 -1.2708874 1.8944628 -2.5193417 1.6888529 3.9708028 -3.22906 0.5839732 -2.9389718 -1.7506379 -3.0025175 -1.886061 -0.2634488 -2.460941 1.3469034 -4.99126 -3.5450647 -2.3567548 -4.5662527 -0.7324372 2.3406625 3.0041065 1.6764649 -1.2419158 -3.76885 -0.6992502 ... |
439,182 | 5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine. | -0.7287073 6.7613316 0.3077894 -1.8373744 3.005062 -10.848062 -5.650775 4.11884 5.9081707 4.26214 3.1294174 -8.228666 -4.4430366 9.517239 4.56336 -0.20863643 2.6299124 -2.7647007 -15.382945 4.10362 -6.311508 -5.5687265 -9.198577 -2.1270604 -5.3155656 0.57625157 -3.0427587 4.478514 1.7209811 -6.4260025 3.3229103 1.95272... |
126,456,467 | (14S)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-). | 5.7213664 10.901655 1.8585863 -6.5188518 -4.0079384 -6.83851 -8.318954 0.9308191 -12.591833 9.212332 15.615053 -6.2499275 5.784111 3.9081123 2.924076 -4.7973986 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480864 -8.809953 -7.445071 5.741747 4.9416428 13.287507 -5.136922 -7.2966948 -1.056304 -6.8875... |
91,666,375 | CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. | 9.577342 23.043177 5.074204 -11.613735 3.882719 -23.995998 -10.678415 13.443237 -6.0909986 13.896142 23.600937 -19.037632 2.0057113 4.9486923 0.8189865 -11.081279 5.8017645 11.489063 -34.161743 7.400186 -12.551455 -11.027585 -6.1294146 -22.50139 -14.602265 12.845613 -0.65381944 24.237265 -12.745171 -17.682049 0.4612219... |
470,824 | Dehydroisoandrosterone 3-glucuronide is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone. | 4.8886733 7.386279 -1.7845416 -1.5599396 -4.257394 -13.913042 -5.4473853 -1.973591 7.8602476 8.495063 4.290725 -5.610436 -5.3024297 13.403114 4.1564875 0.8997858 11.825348 -4.914708 -15.19208 11.186626 -8.238236 -12.63613 -12.108467 -2.2321486 -10.61909 2.58188 0.09084958 14.695366 -0.1733284 -6.295111 0.9858202 2.8215... |
118,797,959 | 3'-L-glutaminyl-AMP is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine... | 1.6297305 12.832615 -0.5234451 -3.620883 4.3073306 -17.8436 -5.9533563 9.480647 6.1420994 6.5769043 6.495792 -13.504209 -3.3997264 7.6992693 2.6295156 -4.493957 2.5085437 -2.6713657 -22.433601 8.297398 -9.712318 -8.939427 -13.842638 -5.2751365 -8.896535 1.9903244 -1.7857411 7.8431425 -1.1906768 -9.9974785 2.3822017 1.2... |
71,581,125 | N-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glyce... | -8.143562 46.971245 20.907673 -20.203108 2.5591524 -97.98102 5.808115 10.176985 41.541824 26.309885 15.904112 -36.49773 -38.87108 16.492252 17.52912 -16.71802 21.64407 -28.022774 -124.99902 54.733047 -40.53321 -84.41785 -56.226315 -49.986115 -44.78039 27.056732 18.970715 49.039333 -5.2176304 -42.840084 15.932092 -24.65... |
54,675,768 | Coumermycin A1 is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agen... | -0.8158592 15.117829 -8.160158 -8.865825 -5.342677 -19.656355 -9.202607 9.524394 10.488935 0.6176161 16.231249 -16.339296 -0.034140974 33.566624 14.449166 -8.631734 25.683304 -3.1553776 -44.92944 18.441332 -9.396329 -26.578539 -3.3986425 -14.04104 -7.4718523 -4.4986763 2.310566 30.32829 -7.663123 -16.888666 1.5521504 -... |
94,176 | D-erythrose is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose. | -1.1194669 3.7374058 0.5551641 -1.7734742 -2.2743063 -4.2838287 -1.8428502 0.953156 -1.7214165 1.2972162 3.15797 -3.059555 -1.1228178 1.7276032 0.08442788 -0.27925617 0.5112805 -0.42407256 -6.368113 1.8383237 -2.9298568 -2.6196134 -1.505218 -1.8695593 -2.1836295 0.7537189 1.2857865 2.17638 -1.1042556 -2.48905 0.6903793... |
53,518 | Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derive... | -1.5725677 8.223098 -1.2294118 -5.97457 2.7146952 -8.095524 -10.150726 2.4333415 -3.110479 0.7374139 9.715069 -8.353112 2.842133 8.755473 2.8845878 -1.5232419 -0.3099899 0.65925974 -13.866073 6.311929 -7.5082545 -1.3557996 0.3319045 -8.8330555 -3.941497 -1.9827118 -1.7592206 9.799548 -3.1801414 -4.7302914 1.1789373 -1.... |
52,927,153 | 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(... | 5.820348 13.389453 5.1954494 -13.326857 4.2006574 -13.067954 -5.1428914 12.229692 -7.390165 6.423734 12.743928 -15.174333 1.5312446 -6.291913 -3.6174994 -7.313504 -1.587775 10.867283 -20.737633 1.1440275 -12.193916 -7.6447525 -0.554125 -23.874424 -6.8606434 12.705664 0.30225602 16.158634 -12.055493 -11.475836 2.2924516... |
5,280,458 | Psychosine is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+). | 1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 ... |
70,698,344 | (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-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 (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. I... | 8.156653 24.51471 5.6331034 -9.962812 6.2369003 -27.659853 -6.099864 16.61497 -0.53176457 17.947453 22.598982 -17.99949 2.5342398 8.46936 6.615154 -10.244774 11.22614 4.0485306 -40.166527 15.295331 -19.401918 -19.350443 -18.177101 -23.284113 -18.912878 11.181335 5.770711 25.697212 -10.665453 -18.241032 -0.34722412 -4.2... |
53,262,748 | 6'-O-desmethylterphenyllin is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a me... | -3.3567643 3.731653 -2.4143896 -3.5955293 2.6725852 -9.501011 -5.9506116 2.2675827 -3.5595164 1.1639961 7.9948487 -8.779072 2.0936558 12.479911 7.893856 0.008185385 4.385097 1.3683978 -11.805594 5.9194584 -3.4561749 -5.401421 2.107511 -7.7351027 3.1217856 -1.4182117 -1.4246258 9.068974 -3.2959557 -2.162572 -0.62173986 ... |
448,013 | Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide. | 3.9546742 7.542458 -5.7762604 -3.0147877 -6.283962 -4.9643383 -6.3210626 0.4227892 2.17951 8.423595 6.1281924 -5.493092 -3.3231049 15.490431 2.8167682 -3.2787116 12.97692 -1.3410051 -15.956051 4.9122953 -2.6486688 -14.03967 -7.4462686 -0.67246616 -9.8318615 2.51397 0.55965036 14.737114 -0.41841373 -8.428576 2.8931286 1... |
443,498 | DTDP-3-dehydro-4,6-dideoxy-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. | 4.8676786 13.758082 -2.6234071 0.9353267 0.7528577 -14.502255 0.33538342 7.9698753 11.694275 3.3862982 4.6673174 -6.1076727 -3.4431908 16.10517 1.9809945 -1.4396793 8.912928 -0.44287023 -23.30518 12.52084 -8.186279 -13.50292 -11.205242 -3.7421634 -9.642591 -0.108043194 -1.0231504 11.792688 -1.8154945 -7.9032116 0.44883... |
5,460,636 | Hypoiodite is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid. | 0.2097721 0.03848821 0.24350362 -0.7259314 -0.8129967 -0.076125264 0.60450435 0.5291321 -0.13277867 0.15493292 0.61180055 -0.067472495 0.02146241 -0.023751449 0.36737326 -0.81726575 -0.28392154 -0.26362938 -0.5210761 0.69078183 -0.8100458 -0.65322113 -0.91946614 -0.19798197 -0.23624481 0.11620876 -0.15402612 -0.0067589... |
72,551,534 | (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4... | 13.026503 27.675314 8.841961 -17.403732 6.988836 -29.554966 -11.467523 20.099323 -8.819816 22.125172 32.434113 -23.860325 3.4330742 6.1383314 6.2721767 -16.22739 7.4967957 10.7273855 -44.934044 11.815765 -23.920958 -19.198711 -16.315998 -33.052635 -22.619719 19.661716 5.630956 32.184757 -16.151667 -21.804886 0.259403 -... |
76,972,264 | (S)-tosufloxacin tosylate hydrate is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate. | -0.25242954 11.176567 -10.062637 -2.522527 3.0327249 -13.908451 -16.873575 6.4667573 -1.519185 4.289209 9.087642 -14.899857 -5.1162214 18.481043 2.3742857 -3.6271465 8.355812 0.041067243 -19.118874 11.863955 -13.465894 -4.436014 -3.2335231 -11.610434 -0.89403677 -3.0011108 0.31733453 10.032745 -3.6869504 -5.1203113 -0.... |
146,037,371 | 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+) is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydr... | -2.7022824 2.102384 -2.240315 -0.3543703 -0.031775564 -3.6012852 -1.4166949 1.3501909 -1.624712 2.3559158 3.4446366 -5.5044374 -0.2723003 4.8049974 2.4922645 -0.72930264 2.8214686 1.001523 -5.9774637 1.4097872 -3.7825794 -4.851856 -1.2965118 -4.217972 -0.55345726 2.0148091 -0.7986589 5.2523913 -1.6302434 -3.0677044 -0.... |
46,885,917 | Platensin A4 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from ... | 3.5451834 4.8654265 -2.5950143 -6.1838865 -2.2528126 -6.3645315 -3.9548106 4.3659625 0.9458918 6.5080485 8.342398 -7.7715473 0.13144825 8.051141 5.1553655 -2.6496453 12.170928 -0.08294059 -13.627567 5.1484356 -4.6009116 -14.611253 -4.8225384 -3.3768342 -1.669449 1.0526379 1.8937395 11.826653 -3.4576602 -8.492143 -0.472... |
72,551,519 | (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-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 (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsatura... | 9.047462 28.529238 5.3255854 -11.62532 5.767301 -29.693275 -8.660146 15.329029 -5.360576 20.381489 27.684422 -20.631262 2.8069015 10.649155 8.085098 -10.461299 11.943353 5.915756 -44.38291 17.122562 -20.063723 -18.460756 -17.088434 -24.865667 -21.738451 12.394133 6.2079263 28.870922 -11.537649 -18.87165 0.92526317 -5.8... |
3,294,375 | Picolinafen is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a... | -2.5752208 8.605985 -3.3633466 -3.782703 4.3491287 -7.7965946 -12.236039 2.5939267 -7.1727266 4.452556 8.601238 -5.911841 0.57080907 9.633087 0.8160512 -1.4122092 5.304434 -1.4450153 -12.249674 7.6957374 -11.250604 -0.9418825 2.250717 -10.06456 -2.1895545 -2.3208058 0.9541137 7.265086 -0.02528736 -3.3281264 -2.5714219 ... |
101,864,665 | N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fa... | 1.107924 5.6192675 -0.04280871 -5.1271114 -2.9079309 -5.459084 -3.884387 0.44598007 -5.392069 4.411943 6.46167 -7.8923087 0.65399724 2.5917535 -0.8500214 -2.1011982 3.5519428 0.8819017 -8.475138 4.612698 -6.035241 -6.0458827 -3.1330366 -6.949022 -4.504223 4.263933 2.4763315 9.954084 -1.8761681 -5.399433 1.1406379 -5.25... |
124,343 | 5-hydroxyimidazole-4-carboxamide is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole. | -1.367683 2.5140548 -1.5017153 -1.3538609 0.95615494 -4.038834 -2.080376 2.1088061 0.30890286 0.61687136 0.90364194 -3.339775 1.382886 1.5771062 0.95224005 -1.0253046 0.72027063 0.21342716 -6.1191797 1.9635454 -1.2970438 -1.7647706 -1.6954082 -1.9414376 -0.35165513 -0.6679765 -0.34724057 1.5082362 -0.9351404 -2.0336387... |
21,756,330 | Dibunate is a naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has a role as an antitussive. It is a conjugate base of a dibunic acid. | 0.16020773 -1.6011481 -1.3669857 -1.5517493 -3.171606 -4.463631 -3.811971 4.966723 -1.716099 5.1500025 8.183465 -4.3699107 1.1275102 9.7280035 5.054779 -3.9241164 8.835787 0.42528868 -11.27353 1.5234131 -7.1648984 -3.3234491 3.3615284 -7.6919374 -1.7480668 -4.4876513 1.371507 9.7247505 -7.222654 -2.0940895 -1.018342 0.... |
16,126,783 | Aspirin-triggered resolvin D1 is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor a... | 6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.4... |
11,330,035 | Caseargrewiin A is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a d... | 3.6038613 5.9442453 -0.09921128 -6.786844 -8.049027 -8.594876 -6.042868 1.969464 3.872834 9.911285 5.5582848 -4.2134295 1.0183564 10.485599 3.1891935 -1.6813217 12.517427 -4.6403737 -15.875767 6.530963 -4.2524023 -14.46681 -8.746478 -3.7543004 -11.689727 -3.504844 2.114502 18.089022 -1.4889479 -7.327753 2.7057996 -3.11... |
10,741 | Syringyl alcohol is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols. | -3.254894 1.2302842 0.6928463 -1.3834813 -0.26246473 -4.0243435 -3.6413658 -1.4016507 -0.25370798 1.2948806 5.3033924 -5.1696787 0.42747492 8.23001 4.314049 0.17311803 2.980386 0.009460419 -7.408389 4.4118633 -0.87930834 -2.4963653 1.2460161 -3.7218616 -0.9479149 0.03579782 -0.6893426 6.331207 -1.2844096 -0.70392215 1.... |
52,921,680 | 3-hydroxydecanoyl-3-hydroxydecanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid. | 2.2697797 4.886451 2.1545427 -7.1166573 1.149128 -6.9742236 -2.7485285 4.849624 -5.7514887 3.094958 5.489417 -9.246652 0.2660483 -3.306243 -2.4533584 -4.283377 -1.4583261 3.286658 -8.683181 1.061927 -7.3488307 -5.1697474 1.3228419 -11.465484 -2.1843877 4.6046534 1.5091811 8.19332 -5.1975946 -6.830056 0.28648722 -6.3513... |
558,024 | 15-methylhexadecan-1-ol is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0. | 0.9545839 1.8828561 1.0295603 -5.95068 0.9298118 -3.1861029 -1.1436398 3.870574 -3.8681579 2.458648 3.011787 -8.044065 -0.45636284 -1.2369121 -1.5902925 -2.8649998 -2.321992 2.5008743 -6.046313 -0.50546545 -5.0879393 -2.596551 -0.992004 -10.003941 -1.9248782 5.4609404 0.3584388 7.1032367 -4.207013 -3.4790149 1.62515 -3... |
90,659,811 | Beta-D-galactosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. | 3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.... |
86,289,256 | 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-). | 4.514086 9.03869 1.4579158 -5.7379255 0.68213665 -6.5401077 -3.6233392 3.8426297 -7.918691 7.8289967 12.739275 -8.015035 2.934294 1.2626563 0.71669763 -3.5174437 3.90501 6.4774723 -13.815213 4.205168 -4.152549 -4.6328187 -2.2834842 -10.690617 -7.088768 6.883581 1.149747 13.360998 -6.579412 -5.9105988 -0.92089665 -4.021... |
91,972,298 | (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It h... | 9.493027 10.937384 4.8065863 -24.045372 8.876395 -13.580198 -8.740403 21.488325 -20.558243 12.375235 16.80682 -33.433395 2.8106735 -10.984883 -7.6122727 -11.9244585 -8.152318 21.64243 -29.79239 -4.5618916 -19.1855 -12.311218 -0.764931 -48.6067 -8.611989 34.23147 1.4257729 30.984959 -20.048523 -16.910799 5.485878 -16.66... |
51,039,177 | Chaetoglocin A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exh... | -2.1115239 2.3206773 0.48147652 -1.9887917 -3.531739 -4.6881742 -3.0453823 0.031759143 0.025805414 2.3712587 5.2922006 -4.9844627 0.9064642 6.935516 2.6737432 -2.0426054 3.698029 -0.31211835 -8.596141 4.0416765 -1.5568696 -3.6064417 -1.4393686 -4.6863604 -2.8836005 -0.7550247 0.6672802 7.2417736 -2.0136535 -2.1846218 0... |
9,548,583 | 13-(beta-D-glucosyloxy)docosanoate is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid. | 1.5964478 6.2337203 4.1272044 -8.095489 2.2082663 -13.748924 -1.4043007 5.7912803 -0.6207694 4.421763 4.2192736 -11.666655 -3.8502154 -0.13894823 -1.033561 -5.9993105 -0.4156438 1.6226227 -17.780361 3.9456494 -9.371305 -9.806441 -4.7084045 -15.810671 -5.8787775 9.662394 1.7720159 10.51576 -4.7149525 -7.7324924 1.126143... |
274,476 | 1,2-campholide is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite. | 2.927542 1.2124865 -1.5492623 -0.6557438 -2.6675391 -0.65675026 -1.1942676 0.026270464 1.7901893 2.5904903 4.045506 -2.37028 -1.3425299 4.5394645 0.7639424 -1.3003701 6.644757 0.018917203 -4.5485387 1.1508411 -0.5369957 -6.203222 -3.3099487 1.5131875 -3.00319 0.4867288 -0.25569192 6.4451847 -0.428878 -3.905699 0.850900... |
2,802 | Clonazepam is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its ... | -0.33171886 9.481593 -3.5240119 -1.8136374 1.004128 -6.4033813 -9.36881 2.4105673 -2.4117222 0.40156126 6.4666715 -5.857755 1.0265048 5.7657814 1.6951405 -0.47614813 0.71714175 3.5071905 -7.199666 4.0006466 -5.9272127 -2.4732838 0.8390089 -5.877391 -1.6675233 -0.9951043 -2.8967004 4.8499694 -1.8348529 -4.525693 -3.2589... |
139,600,863 | 1-O-[4-O-(2-adamantylethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated ... | 9.188513 14.185955 7.1476803 -17.37377 3.4844422 -17.866766 -6.50703 12.381601 -5.8625193 10.66355 13.857616 -20.130491 -2.9298968 -1.114332 -2.5262747 -6.760874 1.9244494 7.239824 -31.6116 7.167078 -17.33415 -17.619102 -9.056344 -30.398077 -12.7782545 20.163637 3.5748146 22.729818 -11.210994 -15.9170885 5.592498 -11.5... |
65,513 | Histamine phosphate is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine. | -0.6887295 7.817939 -0.7702533 0.3160073 3.4525108 -7.8359756 -1.0395268 5.98627 1.5450523 2.8653247 2.8829 -4.1248484 -0.57771724 5.7612295 0.3606825 0.39488405 0.9035919 1.7785466 -10.942794 6.3301907 -6.4138336 -4.9781537 -7.3365154 -2.4673138 -4.784412 2.4733145 -2.0216963 4.00601 -2.97979 -2.010802 -0.87304807 1.1... |
16,197,967 | Gln-Tyr-Ile-Lys-Ala-Asn-Ser-Lys-Phe-Ile-Gly-Ile-Thr-Glu-Leu is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages... | -3.0143385 21.956215 4.4917693 -46.366222 -1.2452096 -47.486935 -10.034524 17.054373 -25.891668 5.2410107 25.173822 -40.165123 3.3413615 -14.423097 -9.058723 -23.549988 -5.5311093 -6.3489604 -38.25528 19.31752 -41.514145 -26.298134 -11.860336 -37.313976 -15.974149 10.834552 24.629229 23.29272 -20.692623 -33.454185 4.80... |
2,149 | Gamma-amino-beta-hydroxybutyric acid is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybu... | -0.28676298 2.586041 -0.77856934 -1.2550738 0.530148 -3.4349809 -0.8016069 1.5308658 -0.992773 0.66650975 0.14170253 -2.9031396 -1.2129089 -0.31517598 -0.9364664 -0.23597275 0.2631442 -0.63751096 -4.445496 2.020454 -1.9445714 -2.8555331 -0.68241286 -2.907086 -0.8150901 0.46502662 0.6249109 2.0589669 -0.92687947 -2.2591... |
6,433,194 | Filipin III is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound. | 6.6162434 11.458543 -2.6707683 -1.9278613 -5.3550663 -18.918945 -12.127077 4.274339 4.8464603 17.154943 3.9120107 -8.504038 -3.6493435 18.833172 8.371589 3.5320888 12.256918 -4.9114337 -25.21876 14.931123 -12.29414 -19.24705 -10.642772 -8.90659 -9.480009 5.6853747 1.924226 15.900312 -1.0863409 -11.856507 -0.081292674 -... |
5,281,677 | Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It deri... | -4.646596 1.8812878 -1.348837 -2.0164776 -0.42311674 -8.470324 -6.5294733 0.36026073 0.77745634 0.52308863 10.350104 -10.759547 -0.34785867 16.835682 8.850206 -0.0877727 6.1058836 -0.47200358 -14.231864 7.9871664 -3.188483 -5.29703 1.4923687 -6.0108438 0.2381029 -1.551682 -2.396904 10.228131 -2.7470984 -1.9667399 1.916... |
5,082,560 | N-acetyltryptophanate is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan. | -2.3315122 3.4688702 0.08613177 -2.9768765 -0.119911745 -7.0900335 -2.7451928 1.942734 -2.483717 1.1597091 3.5390418 -2.9547544 1.4932303 2.500788 1.9849651 -2.4714425 0.72734886 0.7401869 -5.861927 3.7350845 -5.0080023 -3.5328145 -1.8792627 -4.6491284 -0.735768 -0.5739521 1.5252475 4.3059936 -2.03559 -4.370035 -2.2469... |
15,661,823 | 3-C-methylluteolin is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid. | -1.9585161 1.9942607 -2.608275 -3.2520065 0.16372272 -7.5881906 -4.1160226 3.9709456 0.7791476 0.49216044 7.3884225 -9.10557 0.73866487 13.5042715 7.982892 -0.43375248 7.0077004 -0.4695794 -12.330429 4.875053 -3.9631765 -7.01217 0.86109275 -6.021351 3.1277354 -1.0787044 -0.63461447 8.243027 -3.5924125 -2.1780019 -0.925... |
134,692,042 | Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisti... | -2.934234 20.649263 13.071454 1.8139253 5.560936 -53.058037 3.7700434 -0.52075577 33.162235 10.117607 -2.0804625 -13.994098 -24.597292 21.4744 15.211231 -8.723705 13.205244 -20.643394 -66.26015 31.052534 -15.311069 -36.90069 -30.827435 -14.957871 -27.539963 8.561253 3.5087066 17.181202 3.242692 -16.093618 4.479339 -2.8... |
134,160,292 | Beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with a... | -2.7349672 22.054047 13.533054 1.4613453 4.504757 -55.358047 4.6630173 -0.24496934 35.29617 9.574182 -2.907379 -14.167767 -25.893791 21.453714 14.838641 -8.517095 13.381869 -20.50878 -68.01399 31.54233 -14.944078 -38.87545 -30.510742 -14.397679 -28.611624 7.6103253 4.0300355 16.027401 4.0652604 -15.740616 4.925458 -2.6... |
88,994,736 | (20S,23,24)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol. | 9.290576 10.290397 -1.8877422 -2.200239 -8.605844 -5.593592 -7.479861 0.04250489 -3.9555805 10.194809 8.97835 -8.877291 -0.40001103 15.788588 1.5774901 0.74873537 14.311377 -1.4692236 -10.907276 6.3525596 -10.469271 -6.6029963 -7.112667 -6.6052504 -10.682651 2.4478612 2.3119323 18.932846 -1.6818743 -5.6232963 1.700423 ... |
6,773 | 2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone. | -1.4701486 4.3251634 -3.3236063 -2.5577445 -0.90426296 -3.97104 -4.932166 3.0760534 -1.7285666 0.7299233 3.9693332 -5.310308 1.5807093 7.0549083 2.686967 -2.4305708 2.352046 2.8954344 -6.1884704 1.6096795 -2.5539074 -1.8749583 0.98273754 -4.129284 1.5065941 -1.1065031 -1.6303893 5.5511928 -2.489925 -4.8365335 -1.477484... |
54,681,167 | Cis-caffeate is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid. | 0.12585506 2.8943973 -0.7356662 -2.8064966 -0.49692237 -5.952807 -3.745884 1.7879403 -2.2286184 2.2067542 6.6968613 -5.179624 2.2957249 3.5134797 3.1236143 -0.80326545 2.3322313 0.036767162 -6.230745 3.1095595 -2.6178346 -3.5846195 0.60330224 -5.3934474 -0.9848219 -0.1415033 1.8500762 6.082734 -2.3881702 -3.0282216 -1.... |
45,266,581 | 4-aminobutanoyl-CoA(3-) is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA. | 7.3849444 18.904457 7.2024946 -7.8641376 7.0924096 -23.46188 -4.248524 16.428457 5.8868265 13.460151 16.965824 -12.652332 -2.2197735 6.616468 5.192719 -11.402389 3.9137294 -0.6607568 -29.516071 11.065247 -21.904943 -17.873804 -19.801973 -15.6887245 -16.040457 8.217444 4.1945267 15.968802 -8.205184 -14.731648 -1.5480475... |
16,722,114 | Hydrogenobyrinic acid a,c-diamide is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-). | 2.401508 11.586989 -11.072446 -10.503245 -6.9365416 -7.6352234 -7.358461 10.761627 -0.2617983 11.622386 7.146582 -25.682795 -0.80074704 10.759908 1.2778203 -15.386929 18.11765 -1.7463208 -24.976587 1.3524308 -0.83868617 -20.304066 -8.725901 -9.335525 -8.515354 13.221631 1.8233926 21.03354 -8.998225 -23.073288 -4.943295... |
644,019 | Cannabidiol is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid. | 2.340642 2.8307881 -1.7157567 -4.67986 -1.217854 -2.9384809 -5.6260467 2.046047 -2.457342 5.7978573 4.473253 -6.133467 2.6543853 10.953551 4.179254 -0.28430748 6.9499593 -0.6521196 -7.70891 3.9882646 -4.835002 -6.713909 -2.7974656 -7.7501006 -1.515182 1.5192863 1.2413313 10.964487 -1.7865031 -2.2478952 0.27023634 -1.12... |
22,956,467 | Pentamidinium(2+) is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine. | -0.6712428 6.436086 -3.588097 -5.453186 4.7429667 -7.5090017 -8.178135 5.52156 -5.9558907 4.0414004 5.9740343 -9.500714 0.30363587 1.9725671 3.3143797 -4.7210026 -8.318573e-06 1.5032288 -11.912513 2.8308952 -4.2703686 -1.4963275 -0.86620075 -9.796503 0.8312471 1.7570391 -2.5679388 9.364825 -5.4613814 -7.0957136 -0.6359... |
6,367,315 | 6alpha-hydroxycholestanol is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol. | 6.629724 5.1127725 -1.6926473 -4.2837677 -4.490102 -7.4427648 -4.515886 -0.0014575645 1.5241174 9.212055 6.354822 -9.708921 -2.3918283 10.44485 0.82078797 1.6063246 8.291812 -4.1367974 -11.343982 6.2455916 -9.735531 -9.210413 -9.271032 -3.477269 -11.025967 3.507136 2.3741195 17.859371 -1.1546272 -6.54588 2.5447707 2.16... |
3,080,607 | 2,4-diaminopteridine-6-carbaldehyde is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde. | 0.29108635 7.5555305 -2.8495307 -2.0928538 1.9844124 -3.4846444 -7.610517 4.1611023 -0.08127166 4.5836782 5.06964 -7.15867 0.72785735 8.234006 1.9889035 -3.069434 1.383445 -0.083899625 -10.880577 1.1706318 -3.31087 -1.8586298 -4.1908565 -2.04094 -5.131502 -0.10902106 -1.6637659 4.33935 -0.0077687055 -3.5294676 1.970964... |
90,657,305 | Amikacin(4+) is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin. | -2.040721 8.969337 5.858561 -3.1903496 2.3062282 -24.14546 0.5015877 1.9966747 10.370362 7.3351398 3.2121098 -7.833109 -11.55296 5.638098 4.7172604 -3.1262372 3.0566068 -7.774165 -26.81066 13.156107 -12.681964 -18.113382 -15.515393 -7.839051 -10.395379 7.3827 4.3410525 7.4329824 1.3285875 -6.3370233 3.0589619 -5.520128... |
6,437,838 | Piericidin A is a member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase It has a role as a mitochondrial respiratory-chain inhibitor, an... | -0.002234891 4.6076026 -2.9356828 -4.9514866 -8.2694 -6.752837 -6.253196 -1.4561963 -3.4071987 4.027367 12.959597 -9.978071 6.658477 13.646212 5.376848 -3.8607104 5.0388265 -1.2938752 -16.140287 4.3148346 -1.6342578 -6.5388594 -2.1599548 -8.820543 -8.15003 -2.2490559 3.360342 17.183796 -3.4712925 -5.643018 0.7510102 -2... |
11,461,162 | Ophioglonin is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organi... | -1.2772672 2.685967 -2.736322 -2.599894 -0.12678921 -8.301158 -5.005386 3.5107913 1.5445015 0.50181806 7.8116593 -8.846529 -0.2821433 12.982733 7.9231195 0.24042924 7.9983325 1.0209178 -12.746095 4.7836704 -3.6206012 -8.134895 -1.0226431 -5.2563686 2.2232628 -1.5689299 -1.2269386 9.431672 -2.1962674 -1.8945856 0.288405... |
17,060 | Pontamine sky blue 5B (acid form) is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogen... | -11.469048 6.689896 -14.283764 -1.7713847 4.0029783 -28.389446 -20.416935 2.8578577 -4.7785296 11.635243 22.93298 -30.29438 -2.8163772 25.868126 23.037956 -3.2269294 9.079227 -3.8350677 -40.381138 15.433699 -16.606287 -9.537885 6.541689 -13.023962 4.120708 -4.9302697 -5.095292 18.638659 -17.421646 -12.093043 -7.3583574... |
46,906,096 | Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide... | -3.0576267 20.600002 2.6810112 -41.56381 -5.535007 -40.72652 -5.835187 16.786835 -20.768444 5.635099 23.299809 -32.667946 6.383066 -12.343588 -3.2270393 -23.801533 0.2082549 -5.3259315 -32.25577 19.722738 -33.903973 -25.039242 -9.910864 -35.372307 -15.398195 8.657536 26.583426 22.92658 -19.420704 -33.664814 -0.55958235... |
115,355 | Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitr... | 1.4185095 8.481285 -3.136897 -0.647522 -0.12678993 -5.3336477 -8.705157 1.4725235 -2.3544858 4.7155576 8.518584 -5.3703847 -0.7922949 8.925444 -2.3411129 0.8988355 7.1420035 -0.6019646 -9.220783 6.640907 -10.215251 -3.7872286 0.626881 -5.7287874 -4.4376373 -1.4292225 0.515868 7.881719 0.87500334 -2.073917 -3.79519 -0.5... |
62,258 | Cathinone is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid. | -0.61873555 3.155336 -1.2211461 -2.6091788 -0.6865978 -4.781939 -3.462599 1.8088868 -3.463341 1.4941747 2.5569987 -3.276967 0.45295578 0.8345958 0.70437884 -1.988764 0.14741297 -0.4119777 -4.4233775 2.2241192 -2.9882216 -0.7800841 -0.357048 -2.8000176 -0.044952027 -0.866833 -0.5199833 3.124194 -0.9124571 -3.5092406 -0.... |
10,349 | 2-methylbutanedioic acid is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate. | -0.6780544 1.5088755 -1.0745504 -1.9038322 -1.5726389 -3.8821063 0.7244451 1.330326 -0.8770123 0.6140266 0.31959832 -3.5257268 -0.12347852 -0.5189543 -0.39125928 -0.804848 0.40596107 -0.6753454 -3.5792172 2.230437 -2.4198623 -2.9675908 -0.52779067 -3.0340285 -1.1548334 -0.23682812 0.86875385 2.3348079 -1.4387231 -2.544... |
7,251,182 | (+)-7-isojasmonate is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid. | 2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50... |
6,082 | Methoxamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha... | -3.1054702 3.0656896 -0.54836 -1.8513981 -1.2824941 -5.198227 -5.0359893 -1.3668938 -2.3937106 -0.107016996 5.7551174 -6.7492695 0.69794893 7.57306 2.500537 0.056009218 -0.49006426 -0.28923768 -9.289448 4.867635 -2.9377732 -2.2663362 0.6725734 -4.075964 -2.2845514 0.12212384 -1.7688253 6.0771437 -1.3843439 -2.1771467 2... |
7,000 | O-anisidine is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a p... | -1.5839754 2.4734173 -1.0244403 -0.5178005 1.0721637 -3.6430764 -4.244687 -0.053051293 -1.9077786 1.3079559 2.830891 -3.1311853 0.47268116 3.88512 2.392343 -0.82308835 1.1248738 0.061986968 -5.3973827 2.5730407 -0.9774401 -0.46069562 0.62113255 -2.2786772 -0.122878924 -0.45325708 -1.6547315 3.1999168 -0.2910501 -2.0626... |
30,318 | Osmium tetroxide is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye. | -0.37759715 0.6837276 -0.8897705 0.056358077 -2.239383 0.42216748 0.8325413 1.1367471 -0.72425747 0.3646224 0.45157242 -0.50681823 0.92894536 -0.16900587 -0.6737833 -1.0173539 0.4279475 -0.42207837 -2.0576375 0.83431745 -1.3764987 -0.80567765 -0.69878256 -0.34144032 -1.4291812 -0.50439775 -0.37552392 0.4114886 -0.77186... |
12,448 | Rosanilin free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carci... | -0.2096371 8.339821 -7.8711495 -2.091054 3.3479252 -9.14823 -11.422839 5.3639655 -5.7835436 8.978547 7.0861335 -10.075708 1.355958 9.538361 7.4436674 -4.1289577 2.8048177 0.21391442 -12.802039 3.6413858 -4.868267 -4.2679033 -2.411709 -3.8818552 3.381341 0.5348456 -2.9118636 8.08306 -1.4936491 -9.227772 -1.2075938 -1.76... |
135,563,658 | Gamma-carboxy-L-glutamate(3-) is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-). | 1.5106902 2.124855 1.4097406 -4.180575 -3.2661784 -6.9710793 -0.013725892 2.7456634 -1.6497077 1.5639466 2.9269643 -4.048514 0.11920876 -2.4403348 -3.4240792 -3.484283 -3.5504975 -0.39753798 -3.3757777 1.6475614 -6.649265 -5.488579 -3.557475 -4.50177 -1.8102536 2.312289 2.029195 0.94437027 -1.3751985 -4.7590404 -2.1430... |
25,058,084 | Jerantinine C is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a l... | 2.91639 7.236896 -2.2680054 -1.929296 -4.1060123 -6.14625 -9.479103 -2.8015099 -0.090742856 3.255314 9.790151 -8.241081 2.2718794 12.8574295 4.0892873 0.83795935 9.998745 3.3262966 -8.9949465 6.1624813 -1.6879685 -3.3917167 -2.3854113 -3.6305382 -1.906027 -2.5875611 -1.8319025 10.350751 -4.3552904 -4.765745 0.96772563 ... |
441,831 | Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid. | 5.91798 3.0443277 -1.2786438 -1.7829778 -9.658871 -4.944661 -4.394141 1.7030361 2.4405897 12.076487 5.4082513 -5.57498 -0.46798372 15.475459 3.248286 1.9913651 17.156204 -1.7334203 -13.265732 4.518651 -7.6615634 -13.102184 -6.2693224 -6.0166597 -10.081361 1.1574697 2.4006104 19.495567 -3.2351856 -5.699949 -0.17815362 1... |
126,456,442 | 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[pol... | 6.171133 36.049335 4.919041 -28.016233 -8.725616 -43.31198 -9.166569 23.095724 4.2941723 28.862669 33.279385 -25.554596 4.8694057 15.713152 14.660564 -24.609484 13.299009 -5.221435 -70.25013 4.4308467 -22.349022 -41.06864 -30.165262 -37.14928 -30.365744 5.3276706 11.929959 55.855556 -20.24868 -37.001095 -2.5542102 -10.... |
21,145,021 | L-threonate is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid. | -0.16408715 3.4586911 1.845918 -2.5859158 -2.7235074 -5.170198 -1.3056934 0.9628589 -0.54042214 0.97945744 2.7728937 -3.2767186 -1.032079 0.20947623 -1.0176141 -0.46210092 -1.2765145 -0.8475921 -4.8514404 1.997945 -3.915442 -3.8995388 -1.9859118 -3.067173 -1.5783248 1.4084613 1.4411644 1.4068477 -0.82447857 -3.2971554 ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.