CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
70,788,992 | Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-ace... | -11.667036 27.672247 12.623247 -5.2343245 -2.4503646 -72.346 8.393286 -2.3232474 41.41995 16.174952 1.236438 -17.294874 -34.680035 21.66542 17.890577 -7.527163 21.149343 -31.601505 -87.373604 42.528725 -22.87933 -60.356613 -41.891266 -18.503794 -31.300417 9.513388 11.940121 25.217827 5.861968 -25.174116 10.83933 -11.43... |
6,323 | Bromomethane is a one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. It has a role as a fumigant insecticide, a marine metabolite and an algal metabolite. It is a member of methyl halides, a member of bromomethanes ... | -0.46321929 -0.6593048 -0.5882125 -0.0007774029 -0.91879404 0.4738729 0.6265539 0.35711104 -0.16987684 0.020803314 -0.13448417 -0.2355364 0.09612124 0.5792662 0.34848818 -0.16672722 0.2365443 -0.3568886 -0.8671663 0.14834303 -0.85000855 -0.06308539 -0.11012703 -0.2614874 -0.4610126 -0.076137364 -0.5565312 0.7343675 0.4... |
45,934,042 | 1,3-dilinoleoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid. | 6.6831694 12.32016 3.9579175 -12.048666 -0.4170273 -8.616646 -8.999696 7.4709 -12.312807 10.09021 15.762448 -11.22769 6.1487865 -3.3328247 -0.86097103 -6.9914007 4.15655 12.050291 -18.566341 0.17887461 -5.111349 -3.6277444 1.9113257 -19.929321 -7.19357 10.348856 2.139191 18.326488 -10.699247 -10.93972 1.3025697 -9.9961... |
25,229,577 | SNIR3 dye is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome. | 3.3622103 6.5341415 -3.3663578 -7.036547 1.4469012 -16.311308 -13.021058 11.570918 -7.1330395 11.579302 25.69017 -18.480646 -0.27836266 17.549076 14.344287 -16.645573 9.172503 1.8900261 -22.849121 8.50909 -13.209285 -13.041301 -5.0643544 -10.417312 0.44225633 -0.15131143 4.733552 16.061485 -14.587047 -15.229391 -6.5670... |
6,072 | Phlorizin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin. | -2.9214807 5.3721895 1.7983245 -4.5168567 2.0059755 -16.438334 -3.6315966 3.1003518 2.2691512 3.005167 4.7440467 -9.805291 -1.6225926 10.620548 7.520189 -2.1281457 6.174334 -1.8993479 -19.3508 8.336009 -5.5457788 -11.578352 -3.5002117 -10.484878 -1.3993368 1.4367906 1.3944422 9.371676 -2.5625339 -4.357265 -0.2389731 -3... |
71,464,629 | Asp-Leu-Val-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite. | -1.2974025 5.526933 0.26382577 -11.409522 -3.689115 -12.068244 0.6119642 2.7751956 -4.5048404 -0.36090627 4.824659 -10.7346525 -0.616544 -2.6277196 -3.0478427 -4.531189 -1.6677362 -3.3084855 -10.934403 6.015605 -10.794919 -7.706423 -2.9396763 -8.050748 -5.542159 0.52482235 5.8435335 5.27107 -4.3558364 -8.621409 2.21192... |
762,947 | N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine. | 1.0309349 4.5959306 -3.133076 -7.0822034 -0.045365512 -2.41098 -5.5191197 5.3858457 -2.2176378 2.0615678 6.375858 -6.805923 3.466306 7.610231 3.681042 -3.6986597 4.686351 -1.3331845 -8.9234495 3.5713048 -3.1864352 -5.4477415 -0.36711338 -5.281511 1.543749 1.0806694 2.1481366 6.6669846 -3.7312105 -7.802063 0.7149577 -1.... |
119,058,214 | N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anio... | 5.2345395 8.897775 2.627978 -8.973106 -1.0492585 -8.777063 -5.5775433 4.59023 -10.198334 8.500623 13.138953 -8.287077 5.3830132 0.4438438 1.4931644 -7.0101094 4.629545 5.4550595 -13.794345 4.379466 -5.7124963 -5.837517 -2.4230156 -13.46939 -5.659487 8.505402 6.3066707 14.077627 -7.321704 -9.108551 -2.8196967 -7.6911416... |
5,958 | D-glucopyranose 6-phosphate is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-). | 0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.568... |
134,160,303 | Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mann... | -3.0522602 16.280237 9.445825 0.6225035 2.3846457 -41.054024 3.8420632 -1.2830995 25.70333 7.1830044 -2.9219725 -11.197695 -19.828661 16.593166 10.4121275 -4.8848963 10.46754 -15.738375 -49.843178 22.775898 -10.872654 -29.110327 -21.506756 -10.145578 -20.407637 6.0307584 3.5333955 11.082149 3.8248549 -11.181378 3.53728... |
56,927,864 | Alpha-D-Glc-(1->3)-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->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylgl... | -9.438118 33.90853 19.796085 -1.1330832 4.3770843 -89.07454 9.512369 -1.7480423 54.96385 17.829657 -3.6097045 -22.96248 -43.474907 32.28185 23.797739 -13.472001 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.12088 -22.317574 -42.50247 11.122106 9.937324 26.440207 7.2920704 -25.061394 9.554943 -6.7624... |
16,723,450 | Michaolide B is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol. | 4.413265 7.691281 -4.22122 -2.1850939 -7.3171377 -7.5292797 -9.788532 0.6878777 6.1892443 9.37963 3.6893027 -2.1669486 -0.30060735 14.588307 3.3596756 -1.144002 11.775881 -4.066155 -14.257692 6.252231 -2.1500287 -13.727002 -11.321022 -1.1178668 -8.447516 -0.9803407 2.572235 15.162577 0.7379396 -6.398754 2.6685536 -3.71... |
133,620 | 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound. | -0.5855932 5.322079 -0.70867693 -5.6486483 0.41927493 -4.626751 -3.5054271 3.465947 -4.27516 0.93560976 4.6425614 -6.633698 0.4786351 2.760938 1.3247964 -2.5473363 -0.20200461 0.2568945 -8.478216 3.0691876 -6.127872 -3.3811371 -1.4210616 -7.5505533 -2.1676786 1.3542821 1.6692659 7.094034 -4.140355 -4.5471888 0.47052908... |
439,194 | D-glyceric acid is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid. | -0.8167952 2.3034415 0.1923737 -1.5773575 -1.4210654 -3.569002 0.17297246 1.0139216 -0.1963449 0.71497047 1.0089724 -2.3061016 -0.53867376 -0.23716275 -0.48367324 -0.06633991 0.32342562 -0.54777634 -4.340437 2.0751882 -2.0718846 -2.9429946 -0.9966368 -2.3965127 -1.1156194 0.32801157 1.0647476 0.838385 -0.7578725 -1.695... |
90,658,216 | 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA. | 15.014127 24.442934 5.2645555 -10.904614 0.70682895 -31.632225 -7.816654 15.764054 7.5736623 21.659004 22.329903 -20.724049 -3.9146986 15.852491 6.019656 -8.507285 14.077883 -5.050181 -39.53056 18.156193 -30.04075 -26.928104 -27.285904 -17.440825 -27.214344 10.643056 7.4704337 32.234894 -8.877861 -21.751995 -0.06871359... |
46,878,203 | DuP-714 is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(... | 1.7941577 9.266466 -4.3102612 -8.921341 0.59466344 -12.428502 -9.6256275 3.2377534 -9.665698 7.2707524 7.936196 -13.0250845 0.012222685 -1.5368677 -0.15221499 -5.1628323 3.9436274 -0.3758325 -11.235472 6.5797763 -6.8457756 -0.56331754 -7.797217 -8.800418 -3.180033 2.1912897 2.5875084 9.624074 -5.929434 -8.572272 0.1531... |
439,406 | O-succinyl-L-homoserine is the O-succinyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a hemisuccinate and an o-succinylhomoserine. It is a conjugate acid of an O-succinyl-L-homoserinate(1-). | -0.15971777 3.4923244 -1.2837856 -3.5395365 -1.3427353 -4.8632236 -0.32793975 3.3726697 -1.1992421 1.1185905 1.0103316 -4.763749 0.05627933 -1.7023517 -1.908541 -2.9356778 0.9839 0.49617824 -6.061894 2.6499786 -2.8728805 -3.7414935 -1.5199152 -4.732925 -1.7023885 1.4616185 1.0105306 2.7277727 -3.191648 -4.666936 -0.956... |
54,740,352 | Demethylsulochrin(1-) is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-). | -2.4188395 2.4825869 -2.0697675 -4.514906 -1.5237707 -8.250132 -4.5653486 2.7607117 -0.061556026 0.8094879 6.8075404 -9.722415 2.1238196 9.621746 6.226878 -0.58595246 4.853309 -0.41136476 -11.106611 5.4547796 -2.5859585 -7.133455 2.5536113 -8.103494 1.434923 -0.9525795 0.6628021 7.5872183 -3.8165817 -4.1866302 -0.10594... |
56,927,849 | 6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycope... | -1.6156142 10.124045 -0.36630312 -6.405402 -3.7584372 -22.060768 -4.4644327 4.402128 3.3804736 8.051773 5.419888 -11.081331 -1.9429355 0.13751125 -1.2246757 -5.6982026 5.709391 -3.5560644 -22.50396 10.869248 -12.166315 -14.684222 -9.2138605 -10.241878 -7.9757786 1.0998634 7.188936 13.995388 -5.215175 -14.16259 1.528938... |
6,031 | UDP is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-). | 0.7585638 10.704179 -0.51742244 1.8636096 2.4160058 -14.6379175 1.5359013 6.837671 8.650541 2.1744955 3.8671014 -6.5380936 -3.3888197 10.523306 1.2509423 -2.4383209 3.8216798 -0.3375577 -17.747946 9.662265 -7.2687287 -8.714495 -9.741352 -3.3458996 -7.3271017 0.14646533 -1.2699249 6.084881 -1.880112 -5.828942 -1.0631114... |
11,966,145 | (3S)-3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-Co... | 4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312... |
24,796,649 | (3Z)-dodec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. ... | 1.4671645 2.191072 0.7351028 -3.565563 1.020688 -4.236486 -2.7871916 3.3205302 -2.8837469 3.9987264 6.2982006 -5.06186 0.54192317 0.6556558 1.6334875 -4.333518 -0.44747603 3.0250874 -8.11313 1.0839204 -4.1916595 -2.2945583 0.04554336 -7.4746866 -2.1006896 2.4309196 0.052209698 6.9717956 -5.615746 -2.985897 -0.810923 -3... |
118,796,912 | (R)-3-(indol-3-yl)-2-oxobutyric acid is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid. | -2.3983257 3.8205378 -1.2692987 -1.0387567 -1.0218068 -7.1287913 -3.3577707 1.3972787 -3.2162561 0.79605997 1.9451994 -3.6694367 1.9649653 2.3150444 1.8478199 -0.76741683 1.1101804 1.3123375 -6.7978916 4.023128 -3.8513343 -2.380394 0.45207173 -5.1336765 -1.3499075 -1.137695 0.12358798 5.3305163 -2.6086612 -3.6599627 -2... |
4,754 | Phenacetin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group. It has a role as a non-narcotic analgesic, a peripheral nervous system drug and a cyclooxygenase 3 inhibitor. It is a member of acetamides and an aromatic ... | -0.74594927 2.5696185 -0.8927062 -3.2597437 1.0024726 -3.2720804 -2.9528987 1.4968393 -2.741489 1.2423599 3.8588216 -2.793394 1.5743308 1.4101992 1.4313748 -1.8663124 0.86417717 -0.30647635 -5.1597114 2.2704828 -2.5207052 -1.8319767 -0.5967851 -4.040692 -0.08687033 -1.1943709 0.39454192 4.0583887 -2.0238702 -3.9299242 ... |
151,505 | 2-(D-glucosyloxy)benzoic acid is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid. | -2.450533 5.985637 1.3316424 -1.3449392 0.21315926 -12.532805 -2.3183937 1.3493634 4.2124743 2.0682588 0.9959011 -4.757422 -4.3144317 5.6503286 4.1165676 -1.7418172 3.5072863 -3.2179344 -14.404766 7.444931 -3.8379934 -7.1993904 -4.012999 -6.0706105 -3.4476388 0.1835475 0.17721847 4.448544 0.07449712 -4.41311 0.39146453... |
14,214,359 | 4-hydroxyleucine is a leucine derivative that is leucine substituted by a hydroxy group at position 4. It is a leucine derivative, a tertiary alcohol and a non-proteinogenic alpha-amino acid. It derives from a leucine. | 0.23815322 -0.5667324 -0.65080506 -0.9958964 -2.711854 -2.2931113 0.86963814 2.0911934 -0.76450473 2.6988733 1.5116616 -2.5806787 0.6446443 1.1009439 -0.6425687 -0.9573597 3.2506099 -0.4688358 -5.0604115 0.97330403 -2.869159 -3.1169522 -0.18271163 -3.9236653 -2.4097736 -0.1695281 1.1648259 3.602165 -2.4512653 -2.061962... |
46,173,244 | Ureidoperacrylic acid is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid. | 0.22514272 2.0314684 -0.25022683 -2.4837117 -1.3245014 -4.8347473 -1.325201 1.055787 -2.1507823 2.526434 4.118787 -2.8023655 2.485309 -1.9320208 0.11844206 -2.610835 1.4349335 -0.7409695 -5.394246 2.6804683 -1.0123682 -2.308833 -0.5197303 -3.8029706 -1.7377183 0.57123595 3.0177333 4.579983 -2.6004071 -2.9403186 -1.5231... |
53,239,798 | Biotinyl-5'-AMP(1-) is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP. | 2.2370389 14.100602 -1.2280483 -0.4557354 4.1304855 -15.645254 -4.5805073 7.7075152 6.2237964 6.134166 2.89017 -11.813781 -4.144386 8.86111 1.778133 -3.9459968 2.9352496 1.2787888 -20.499647 7.3764157 -10.207895 -9.367032 -12.965113 -6.268226 -10.482375 5.9220185 -2.8259332 6.8813252 -1.5084927 -10.592508 1.036803 0.59... |
92,136,157 | Tricosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA. | 10.127682 21.006462 7.7565694 -13.533414 9.278819 -25.953075 -5.8172393 21.261305 0.5091908 15.37894 20.295092 -20.322649 -1.0787137 3.4234471 3.3796358 -14.397425 2.1825469 4.7693486 -36.279015 9.38619 -25.526226 -20.126577 -17.470009 -27.709126 -17.679972 15.533591 4.0516133 22.761278 -13.259947 -18.382378 -0.0621044... |
72,193,657 | 3-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid. | 0.3621113 5.6382627 0.8573669 -3.555965 -4.5027156 -11.929304 -3.5450559 -1.5082467 2.5949068 4.389699 10.303937 -7.7269187 0.24413863 9.970787 5.9417295 1.5509433 8.353065 -1.8520156 -15.646546 10.194652 -1.6967092 -10.334634 -2.0300257 -5.558863 -5.0741086 -0.13283433 3.1486769 11.791681 -1.272866 -4.0895376 2.280870... |
56,938,015 | 1-tetradecanoyl-2-hexadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0... | 6.8639326 11.060931 5.2616844 -16.828375 3.4283967 -10.862822 -8.277769 13.350847 -12.703626 8.367454 14.209244 -17.221445 5.0079613 -9.06386 -4.843999 -10.115685 -1.195127 15.082231 -20.79127 -2.8040745 -10.815457 -5.8926177 2.8868835 -29.064575 -5.6932917 16.000277 0.73547155 20.237864 -14.604687 -13.157464 2.497657 ... |
46,878,395 | 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic ... | -0.35216996 5.6828194 1.5756973 -1.1727554 -2.5574355 -15.594134 0.32042348 0.9208087 8.629242 3.9529865 -0.9217563 -3.0274076 -5.86489 4.5864315 2.861294 -2.8070467 2.6340084 -5.267792 -13.963513 8.292869 -6.2315993 -11.914545 -7.6861444 -4.8879747 -5.635654 2.5119553 2.7579546 4.0900702 1.0127931 -4.3501515 -0.215005... |
74,015,882 | Cephalanone F is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite i... | -1.6605084 2.94163 -2.7144284 -4.734581 -0.4744838 -7.221395 -3.3703408 3.8456342 -0.6310263 0.6418877 5.198191 -7.5661016 2.5719888 7.4479666 5.617582 -0.14887929 4.7761836 0.39417535 -9.896036 4.6462145 -2.8227475 -6.2314816 1.9747723 -7.622298 3.0028052 -1.8467407 1.3730109 6.9254837 -3.5767322 -3.8063612 -0.8186763... |
24,778,491 | Prostaglandin H2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bri... | 3.4939127 11.558706 1.2807328 -6.5215178 -1.2579304 -10.811811 -7.5927176 3.1051254 -4.6407037 6.78801 8.113569 -6.0923157 -1.3890874 4.0746784 0.77487594 -1.6868067 5.788075 4.165677 -15.540757 5.270185 -5.1161194 -6.8503413 -4.1270294 -9.298668 -6.8342752 6.9070354 2.804774 12.763725 -2.5180604 -6.7591553 1.8470101 -... |
121,225,514 | 6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a... | 5.380332 16.935507 -4.117672 1.5600517 0.6643634 -17.300713 -3.2747278 9.340942 9.930394 8.139018 7.1604314 -11.549346 -3.6394727 16.077488 2.7109947 -0.2640329 9.632592 0.50505924 -27.293266 12.605288 -7.5339465 -14.130052 -14.63151 -4.928396 -11.22039 1.0330274 -1.4138384 12.38947 -2.3093085 -8.0445595 -0.5102224 1.7... |
15,052,414 | Tixocortol pivalate is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol. | 4.8208213 4.5029445 -1.7452961 -1.9777448 -8.466443 -6.970126 -3.5613976 -1.3709209 2.3883889 10.996287 9.882718 -5.8253603 -0.610816 11.277168 3.1189728 0.7457036 15.18558 -2.477085 -12.980981 7.1436467 -6.696364 -12.794247 -9.306825 -2.9035954 -9.034782 1.4402423 1.0773544 17.765724 -2.2359772 -7.4582787 -1.0200009 0... |
193,270 | N-acetyl-3-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidina... | -2.8173513 1.8831117 -0.40631628 -4.0563154 0.06791742 -5.4009266 -2.269134 2.9827104 -0.2768123 0.5131413 3.0158823 -4.7901278 0.55880696 2.7979221 0.6811069 -2.4819124 0.49148637 -0.32639867 -5.6500344 3.2933037 -3.9656231 -2.1435184 -3.6927156 -3.1375792 -1.6547754 -0.14835806 1.2114251 3.0785112 -1.8517959 -5.19283... |
46,926,095 | Staphyloferrin A is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a trica... | -1.103633 2.2556465 1.9188089 -5.3546147 -5.2491083 -11.859112 3.9366467 6.9760423 -1.7305663 8.549715 -0.060888737 -5.205967 1.9395733 -7.4736223 -1.0244069 -3.4151483 8.450414 -1.6815228 -10.834794 6.1034303 -9.422784 -10.30748 -1.2262287 -15.480907 -4.8143473 4.402743 6.9529443 8.573777 -7.7399635 -9.387684 -5.24204... |
10,247,422 | Artochamin C is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell l... | -2.5679622 1.7391388 -3.0285602 -1.9326391 -0.7288917 -7.941831 -6.46414 3.5656168 0.3557791 3.0179653 8.8611355 -9.964963 -0.21790646 14.449044 9.777388 -2.0539253 8.162535 0.4901783 -14.450792 4.0330086 -4.9512587 -9.251578 0.030978382 -3.1415877 2.7535515 0.2625367 -2.2163143 10.313994 -2.7693822 -4.6075115 -0.60950... |
86,289,820 | Bhas#22 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascar... | 0.5420666 4.0869503 0.19907773 -5.065979 -0.26892847 -9.504898 -0.5677315 3.49722 0.589662 2.8276496 1.6922042 -7.680817 -3.999063 2.7378201 0.030012667 -0.61707085 1.1557404 -1.0765468 -14.689739 5.0612345 -7.3751874 -9.400159 -3.2568107 -8.897724 -5.228691 4.0590634 1.2130787 9.324718 -2.2881913 -5.1793337 1.9648893 ... |
5,283,567 | N-docosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid. | 4.366026 8.287326 4.292992 -14.975241 3.5206716 -9.388121 -5.7567773 10.270412 -11.665476 6.175236 11.467307 -14.932395 1.9028586 -6.1546865 -2.8741543 -7.2610154 -2.9417174 10.153545 -17.78395 -1.0559529 -10.685549 -7.380611 0.18037438 -24.084398 -4.584676 14.9403925 2.358629 14.48782 -10.642952 -9.740326 3.3545513 -1... |
44,176,418 | S-sulfanylglutathione is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-). | -0.86343837 3.516505 -0.2947222 -6.4114866 -0.38049853 -7.3789907 1.1153568 4.4401884 -3.574963 1.709357 2.8031652 -6.027909 1.7715172 -4.3532906 -1.2292974 -4.941526 -0.6247378 -0.68671703 -7.0853014 5.525064 -6.496091 -6.099222 -4.3369083 -7.794676 -2.343098 4.3606486 4.5741196 2.8129435 -4.060168 -7.6728344 -1.88689... |
122,391,334 | 14(R),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icos... | 6.0962234 8.156914 2.8568728 -7.2046237 -2.8504667 -10.144501 -4.468519 2.8964548 -8.88117 7.339645 13.193478 -8.165221 5.2985315 3.9626343 2.146449 -5.629461 4.1189594 4.6190343 -14.260436 5.2147474 -5.1908956 -5.5973544 -2.0644438 -10.490561 -6.103332 5.9335012 5.668857 14.807433 -6.6246767 -7.3655214 -3.2289226 -5.9... |
5,773 | Cefaloridine is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. | 0.021763474 6.8170476 -4.2463636 -4.1849856 2.1620376 -7.3264894 -6.163824 2.955467 -4.9103575 4.5207767 1.7402714 -3.6027603 0.6909868 6.1589775 0.39091897 -5.553566 1.4685075 1.5212963 -4.1651654 6.2036185 -3.2728841 -5.139204 -6.7312646 -6.270873 -0.30671385 2.4199688 -0.12739736 3.4047837 -2.064064 -9.676109 -2.524... |
86,289,066 | (3R,8R)-3,8-dihydroxynonanoic acid is an (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from an (8... | -0.28791973 2.8009555 -0.61828816 -3.379426 -0.69408864 -4.1746545 -0.4035478 2.2429397 -2.028439 1.1461385 1.0472891 -5.719302 -1.0359817 -0.17405161 -0.6990474 -1.184554 -0.67160344 -0.23316896 -5.5544205 1.931391 -3.900451 -4.0433664 -0.60236096 -5.4857473 -1.9257344 1.5672135 1.3592488 4.1848254 -2.396473 -3.414204... |
40,634 | Trolox is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxid... | 3.0305352 3.1000733 -3.5959628 -1.8523344 -4.5541635 -1.0843794 -0.12885001 1.8802383 2.1982212 0.01703424 4.2697783 -5.1624756 1.0740391 10.469652 3.2484012 -1.2060914 8.689923 -1.3885145 -7.876192 2.9863756 -1.3538327 -6.265655 -1.0856957 -2.158378 -1.47617 -0.39694825 0.101168565 8.803075 -1.9313937 -3.8186069 0.713... |
10,031,219 | Bidebiline C is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinolin... | -4.429438 7.406539 -7.6542106 1.3914402 -0.6840232 -12.3026085 -16.075562 0.9095324 -1.1962482 0.21387647 11.505872 -14.311499 -2.1260538 24.721596 10.729753 0.5197003 13.336121 3.7510877 -20.865631 11.431336 -7.053091 -5.582582 -3.280813 -8.364274 -0.04657808 -0.4490359 -6.259262 18.38337 -1.22862 -2.215256 3.966851 -... |
25,137,912 | 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion. | -0.51258516 3.6765933 -0.78254825 -3.0138214 -2.5514107 -6.322697 -1.5246129 1.8153512 -1.5511211 0.7368048 2.7323475 -5.6297784 -0.023230344 0.047987863 -1.3149943 -1.2571597 -1.3093708 -1.2960336 -7.7107663 2.8504534 -4.0192184 -5.128121 -1.7801286 -3.9385815 -2.4261785 1.1457797 1.6811813 2.4258878 -2.1182249 -4.499... |
10,274,197 | Prostaglandin F2alpha 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from... | 2.5126872 10.88851 2.551969 -6.980502 -1.86909 -10.588051 -5.602102 2.6522655 -3.7445402 6.473863 7.435229 -6.762926 -1.6211915 3.8932214 1.0006809 0.24269412 5.7244515 2.4772353 -16.33136 6.1557035 -5.7583976 -7.8237214 -2.8157792 -10.177247 -6.2993603 6.6273627 3.7308972 12.616317 -2.5337284 -6.1955786 1.4750438 -6.2... |
70,679,102 | N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine. | 6.10457 10.229996 3.602361 -15.70764 7.2983804 -12.545877 -4.6935277 12.141461 -11.15091 7.1399946 14.747342 -18.446 2.3713381 -0.75812006 -1.812191 -9.852814 -5.32443 9.778768 -23.835812 0.68078864 -13.594215 -11.729555 -3.0459027 -25.227116 -9.964327 17.479368 1.3279871 20.637642 -12.753778 -13.639367 2.3817666 -11.4... |
21,146,529 | Tenofovir hydrate is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous). | 0.5305966 9.229666 -0.5784308 -3.209918 2.2572417 -7.418983 -5.927198 6.6094785 2.4302442 4.1369147 6.441556 -10.037993 -2.0232449 9.012591 2.5477984 -0.69638443 -0.32410148 -0.26628703 -13.151489 4.044999 -8.2277 -1.9323341 -9.024424 -3.242073 -5.359759 0.7831457 -3.4419863 6.9444876 0.013589829 -6.0535975 2.7277613 1... |
92,759 | Genisteine is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite. | 8.615057 5.3760176 -1.4528247 -1.7216239 -2.5269608 -0.33249354 -8.208321 0.7746143 -3.0718086 3.5087383 3.1349108 -2.742042 -2.7554212 6.651867 -2.1212924 3.5306857 8.391281 1.8972721 -0.8703716 5.3109083 -3.5823655 3.0035062 -8.0888 -3.4090805 -4.403401 0.051628992 0.8761771 10.290283 -1.121391 0.008193724 2.7458873 ... |
11,966,113 | Trans-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-). | 6.6760926 22.40922 4.64112 -8.667428 7.1551824 -25.51236 -4.2380133 16.201185 2.4294465 15.158331 17.685684 -16.46398 0.14574862 8.654832 5.888213 -9.766368 8.216361 2.279584 -36.787193 14.272595 -20.28964 -18.010994 -18.388945 -20.314817 -17.651129 10.239091 4.3925614 21.442812 -8.999958 -15.966933 0.45814976 -2.14299... |
14,502,754 | 1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol. | 12.457652 4.462137 4.836215 -12.44849 -12.191447 -10.4039135 -11.197039 5.2651567 -12.975391 20.101345 24.509565 -8.427579 16.918016 8.055169 8.856373 -13.47289 20.886765 1.135513 -22.571575 0.39553764 -1.5295537 -10.792953 -3.7276177 -19.466766 -16.398365 -0.306298 17.22136 33.222088 -9.988581 -14.343222 -4.55542 2.55... |
91,666,387 | CDP-1,2-dioleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol. | 8.920996 20.826443 5.258621 -12.489086 5.1462517 -23.184595 -8.652369 15.943944 -2.9330902 12.357835 18.691631 -19.123455 0.8578445 3.0742514 -0.6749284 -11.701884 3.2489047 11.633431 -32.75001 5.7027946 -14.302547 -12.098551 -6.7934055 -24.401718 -13.426568 13.963109 -1.1454295 23.652357 -13.098395 -17.604193 0.720574... |
91,850,660 | Alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Man... | -10.064222 37.100292 21.659407 -1.1939127 4.7626615 -96.98325 10.298953 -1.869096 59.902832 19.330128 -4.0177946 -25.034714 -47.566944 35.610348 26.062464 -14.820973 25.443346 -40.166946 -117.2723 55.647278 -27.265587 -69.47115 -53.426678 -24.198183 -46.399204 12.1255245 10.597558 28.79555 7.938788 -26.981867 10.402887... |
134,264 | 4-{[4-(dimethylamino)phenyl]diazenyl}phenyl-beta-lactoside is a glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has a role as a dye. It is a glycoside, a monoazo compound and a disaccharide derivative. | -4.32736 10.300385 -1.5375698 -1.6155473 2.3154125 -21.885454 -5.353596 1.1363723 2.2785048 8.995409 4.7623014 -12.884025 -6.206699 13.244388 10.17412 -2.7160304 6.535884 -8.187428 -31.367924 13.499445 -8.735999 -12.340142 -7.771307 -9.821268 -6.8265467 0.96408105 -0.44749287 9.6554 0.14597 -12.425946 1.1724579 1.09123... |
21,672,570 | Ginsenoside C-Y is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bo... | 5.198764 8.162318 2.3739183 -3.3683913 -7.5532575 -16.828812 -2.106498 -0.7966464 13.605457 14.230149 8.619265 -10.338987 -9.66476 19.95374 7.724877 0.011683285 22.830357 -9.54008 -31.45992 10.120296 -7.4437 -24.80224 -14.937216 -5.4936213 -19.558475 3.7025309 1.7142458 25.523106 1.8108234 -10.777781 4.404362 3.3780615... |
52,923,804 | 1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,... | 7.617682 11.322209 4.984506 -14.322224 8.144457 -10.278618 -6.543207 11.176343 -12.448064 9.037161 18.163708 -16.947474 4.5345836 -0.7034087 -1.5788611 -10.184758 -2.7881339 13.351307 -24.473387 0.12980911 -10.524085 -8.747641 -0.21312088 -25.699621 -10.089464 17.242813 -0.75317657 23.09079 -13.530246 -13.864724 1.2335... |
10,947,588 | N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine,... | 0.061227977 5.3809443 -3.1778703 -4.8568707 -0.7867636 -1.6118894 -7.2468348 3.8227744 -1.3051658 4.245626 8.745658 -8.369898 1.8111022 11.095688 2.7560902 -3.2779825 3.78374 -1.9895216 -13.242959 3.5200515 -6.783625 -3.6152515 -0.5305034 -6.19706 -5.6451316 0.30837256 0.19527203 8.973969 -2.4379623 -4.866724 2.048231 ... |
58,753,090 | 1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose. | 1.7282375 10.093405 5.151035 -9.968202 2.8717322 -15.979774 -4.12643 6.484 -2.417764 5.0679746 7.415003 -13.844905 -3.6058135 -0.3736334 -0.40055805 -5.7848244 -0.61193585 1.3877764 -22.768307 4.623078 -11.5609 -12.899153 -4.451111 -18.205036 -7.318079 11.017794 2.614332 10.71518 -6.466309 -11.5627165 2.828302 -7.63086... |
5,717,801 | Salubrinal is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic t... | -0.2412593 10.185637 -0.38924602 -7.3128967 2.055305 -8.657874 -9.383298 4.7223797 -9.517717 4.486247 14.008416 -5.8971386 4.684927 2.8284721 5.2436924 -3.3382728 3.4699867 0.92710584 -13.536773 8.342127 -10.440534 -2.776767 -1.5075531 -8.365685 -3.5747166 -0.5872556 1.59682 9.815652 -1.5272638 -8.763286 -2.987718 -2.3... |
122,391,279 | (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a lo... | 6.2208586 10.162167 1.534678 -6.919382 -2.787888 -11.046791 -5.6212635 2.8116992 -10.385813 8.802198 14.134364 -9.164948 5.836055 6.309483 4.0153046 -5.520565 6.5664306 5.785308 -16.32965 6.6563005 -4.522857 -4.985729 -2.3237598 -11.2290125 -7.5564938 6.924479 6.4652286 17.119457 -7.734527 -7.5188904 -3.1819158 -5.0682... |
2,750,949 | 2-hydroxyheptanoic acid is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid. | 0.41908535 2.1282392 -0.27067232 -2.0019817 -0.28344837 -2.957008 -0.4205376 2.0662823 -1.9941356 1.2384106 1.8788438 -4.2142644 0.55618227 -0.66969913 -0.8542173 -1.2368094 -0.2475388 0.30514082 -4.4482775 1.1037824 -2.932513 -3.2121024 -0.08517647 -4.356396 -1.3285189 1.5230304 0.9033609 2.1346152 -2.113327 -2.706147... |
13,294,502 | 9-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate a... | 3.6435432 6.3137445 2.513397 -12.08447 2.333659 -7.7296863 -4.5894337 9.242527 -9.730272 5.9482102 8.981709 -14.168924 3.107748 -4.9524083 -2.8813338 -7.5858912 -0.7499963 9.522124 -14.109692 -0.92631054 -7.733817 -4.9636803 1.4004676 -21.17379 -3.7039266 11.920625 1.0877429 14.767369 -10.079024 -9.602663 0.9524729 -8.... |
46,173,188 | (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate b... | 9.766691 22.695284 7.178343 -11.0077915 4.8942876 -24.424105 -7.521676 17.580187 0.06273705 17.810167 22.3693 -15.3904 0.8292786 8.261959 6.019771 -12.18958 8.604334 2.2257438 -34.624638 12.244328 -21.880692 -17.455221 -18.873198 -21.216513 -19.433186 10.095926 5.151864 22.488834 -11.030352 -17.070871 -1.3556695 -5.434... |
56,927,697 | QPYMe2 fluorescent dye is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome. | -1.1663545 8.326615 -6.3647485 -3.5649197 7.2756133 -5.612277 -9.69195 5.0847945 -8.883611 5.5130477 8.684901 -9.590437 -0.018040359 19.33627 9.4392805 -6.6767015 2.0695677 -0.6285456 -10.362753 6.979226 -4.0312715 -2.1721492 -3.6548953 -4.521425 1.7321166 4.0513744 -4.926413 5.8607697 -1.0092384 -12.614255 -1.9287868 ... |
5,460,843 | D-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation. | -1.3253626 3.8874838 -2.6034672 -1.6993268 -1.2986442 -3.541326 -1.8920536 2.2079148 -3.3147967 1.1523535 2.8989372 -4.512979 2.0064378 2.2647038 1.6232183 -2.6627889 -0.31336665 0.18775663 -6.6284423 3.912581 -4.5224247 -2.1602628 -1.8943399 -3.7360115 -0.8975535 1.0720917 -1.5810775 2.2745395 -1.483214 -4.7231183 -1.... |
5,287,781 | 4-methyl-2-pyrroline-5-carboxylic acid is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline. | -1.0632471 1.2159139 -1.6493778 0.602879 -1.6261674 -3.4242797 -0.85089606 0.035144627 0.3597179 1.956953 -1.2094376 -0.47854677 -0.21357791 1.1724393 1.4233027 -0.0905392 0.95214653 0.022710532 -3.5443037 2.3234131 -2.5801399 -3.125841 -1.1374389 -1.3059005 -1.0307598 0.85577345 -0.8808306 1.4983827 -1.0433941 -1.9017... |
46,931,143 | 6-hydroxy-FAD(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD. | 4.886798 24.95184 -0.73789734 -5.702869 1.6489496 -22.81202 -12.047005 15.769812 11.219985 7.328891 16.164627 -23.058851 -5.6054964 27.21957 6.8515234 -6.4138985 4.599655 -1.5865139 -36.48619 11.298646 -18.63539 -15.6766615 -16.88148 -10.200013 -15.073565 2.768437 -3.045961 15.266938 -3.7464228 -17.76426 3.033229 0.259... |
129,626,625 | Pyridinium-3,5-biscarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyri... | 2.9568615 8.491997 2.7896776 -2.4919176 0.014378764 -13.174856 -0.4831137 5.880763 5.0113 4.115483 5.149558 -4.525378 -4.2030573 4.398934 3.0580854 -5.583007 1.7498987 -2.0267434 -11.642003 6.6012897 -6.9585257 -10.126188 -9.1836815 -5.119593 -4.629672 2.71803 -0.25612628 4.018502 -1.0102438 -8.229582 -2.4744859 -4.468... |
101,526 | Moxifloxacin hydrochloride is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+). | 3.0502012 5.690654 -5.6436644 -0.75957024 -1.9115063 -4.9406185 -9.647507 1.9740973 0.6566565 0.76143646 5.1860895 -8.892326 -4.6223755 14.076832 -0.33670712 2.3292758 11.188533 1.6322644 -10.90392 10.346452 -7.125058 -2.1638806 -4.8379464 -7.142383 -4.0849433 -1.0208952 -0.21837386 10.038935 -1.8065351 -2.1378598 3.27... |
12,756 | Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite. | 1.9297211 1.856094 -1.543133 0.24028766 -0.79699457 -0.3605103 -1.6628549 0.39078295 -0.14067477 1.3381617 1.4506177 -1.7578945 -0.30865422 2.8520494 -0.5897248 -0.9416901 2.416332 0.45227766 -2.5803258 1.4992737 -1.5729731 -2.1694849 -2.382528 -0.14162809 -1.8559773 0.59388405 -0.23622549 3.5015974 0.21818179 -1.44361... |
134,692,069 | Ganglioside GM2 (24:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2. | 0.17721415 23.30893 11.145865 -18.737299 0.12528163 -43.094124 -4.0537586 8.98076 5.2877674 15.20703 15.239555 -22.392273 -11.199562 2.4147367 5.172354 -10.289457 8.465315 -2.371595 -57.882626 19.370167 -20.520964 -35.793056 -19.635853 -34.61671 -19.136116 19.863468 10.051541 29.058695 -9.459201 -23.116049 8.332706 -17... |
119,058,188 | N-arachidonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine. | 3.1395695 6.799538 2.0641208 -6.6650405 0.7846403 -6.5257792 -6.5689087 4.409023 -10.030446 9.205158 14.659394 -7.46802 4.20063 0.0012957994 2.9222398 -7.1521087 3.0700777 5.4951534 -12.776054 2.8020399 -4.7511015 -3.291234 -0.7110083 -12.2030945 -4.116241 6.508306 4.024578 11.2983885 -8.3674345 -7.2949615 -2.009952 -7... |
440,142 | Adenosine 5'-phosphoramidate is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-). | 0.9087928 10.139251 0.56736004 -0.8626131 3.7996979 -13.294584 -4.932455 6.494854 7.0107675 5.2770815 4.626568 -9.852983 -3.5111973 9.421242 4.64335 -2.041757 2.671381 -2.778169 -18.527134 6.598534 -7.6080737 -6.6445518 -11.770105 -3.2532494 -7.8008604 1.2781912 -3.1823342 5.72802 0.93028295 -7.7549906 2.272172 2.45564... |
90,657,610 | Trans-dec-3-enoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-e... | 9.126442 20.629158 7.1710663 -8.838315 6.297984 -23.817413 -5.435851 16.297987 2.8471882 14.980608 19.43148 -14.558699 -0.26514342 7.203372 5.787451 -11.745916 5.7123055 0.9146946 -32.33628 11.578801 -21.396643 -18.303457 -17.750566 -18.608429 -17.56694 9.118237 4.364409 19.447178 -9.582467 -16.502602 -1.3191905 -4.060... |
71,627,148 | Bastadin 4 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol. | -8.068805 3.5527573 -14.640887 1.0882912 -4.627302 -11.096902 -7.6845465 6.9645844 -5.0119796 4.826277 1.9047151 -17.518026 1.3427712 24.276554 11.312971 3.7878604 12.86731 2.6013048 -26.314758 6.102033 -16.01567 -6.2091565 -0.102097034 -12.210079 1.1376776 1.5394118 -10.7902775 21.143675 -2.9025152 -3.9714258 -3.28807... |
10,167,705 | Po-Pro-3(2+) is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye. | 1.4688349 5.3606353 -1.8476706 -2.7522306 7.2334824 -7.336648 -8.153892 3.598679 -7.9747243 4.4997535 10.421528 -9.348707 2.9569771 14.517907 5.6300383 -6.343782 0.9782867 2.3283603 -11.451443 4.6140485 -2.511485 -3.458192 -3.1707077 -5.0075765 -2.2155974 3.3331723 -1.4265397 10.492096 -2.5218763 -10.066054 -1.4134421 ... |
166,839 | 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alph... | 3.752006 6.708573 -4.602653 -2.4761522 -4.875361 -8.761646 -6.384391 0.28871545 0.747533 9.868134 5.573315 -9.084135 -0.90353596 11.655944 3.9119475 -0.4783926 8.841144 -2.331733 -11.281204 6.093856 -7.79009 -10.645409 -7.778083 -1.8253078 -7.1915536 3.3962457 0.61664313 14.617773 -0.8710582 -8.364234 -0.7292881 0.5408... |
14,535,567 | (19R)-19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-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 an icosanoic acid. | 1.1414781 2.9055839 0.33781755 -6.986568 0.8586863 -4.8061666 -1.4213418 5.7484703 -4.6718564 2.4511347 3.3419867 -9.058548 0.30938256 -2.730777 -2.060134 -3.672929 -2.0829887 4.1266313 -8.54989 -0.31654364 -5.482273 -4.206235 -0.51283467 -12.778429 -2.270689 7.4533195 0.7821322 7.8600397 -5.517112 -4.8705044 0.8630854... |
3,985,862 | Tryptaminium is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine. | -1.8994024 2.4383163 0.3539324 -0.71319956 2.461357 -3.6081202 -3.7996945 2.289341 -2.311202 1.4182413 2.1882615 -1.9756452 1.6010278 3.7238696 2.4447465 -1.4426696 0.68579495 2.3727968 -4.161666 2.223003 -3.3862138 -0.8241747 -1.0430576 -3.7826734 0.25615928 0.14870062 -0.5764909 3.649162 -2.1292272 -1.4607639 -2.0800... |
5,283,361 | (E)-dodec-2-enal is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty... | 2.4071758 2.9878438 0.82849985 -3.2607362 -0.017331809 -2.3013701 -2.7769783 2.7946186 -4.975406 3.5232048 5.555942 -4.4996777 2.3803427 0.13282712 -0.10290003 -2.9341326 1.7072872 3.5447304 -6.181023 -0.05353816 -1.9198304 -1.9532337 0.22972466 -6.1535683 -2.5324922 2.9800491 1.2824668 6.055944 -3.1510024 -3.489373 0.... |
10,191,345 | Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position... | -3.7964013 14.763668 3.0513206 -5.7137923 1.9023719 -37.141792 -6.1876354 4.4131565 12.863385 6.131851 12.524959 -18.628141 -9.685849 25.352583 16.702827 -3.3246648 14.233286 -8.97232 -46.784573 21.099922 -13.079772 -25.78002 -11.454482 -16.199678 -9.821812 1.7449802 2.2782788 19.707901 -2.4634435 -10.615177 1.500397 -... |
91,854,388 | Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (t... | -7.4973984 31.477818 18.347599 -0.37695235 4.1520205 -80.881744 8.250388 -1.7576766 50.21155 15.507274 -4.082018 -21.224539 -39.83589 31.094519 21.634396 -11.876387 21.134438 -32.688686 -98.12821 46.17866 -22.432709 -57.274075 -43.925404 -19.99279 -39.248478 10.583271 8.055823 23.471872 6.851891 -21.962366 8.242015 -5.... |
10,686 | 1,2,3-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite. | 1.6761005 2.9455938 -2.6266525 -2.326409 -0.8724755 0.052261204 -2.486776 2.2533984 -0.33546215 0.6651679 3.0235608 -3.4533942 1.3575994 6.932205 1.2860096 -1.8908725 2.9452124 -1.2461151 -4.59441 1.4965314 -0.4536938 -1.165401 0.39400333 -1.370432 0.4365352 -0.47193477 -0.20332238 3.8401895 -0.983655 -2.9869552 0.3551... |
9,542,998 | 2-benzylsuccinyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A. | 4.2162676 22.96663 3.367202 -7.947402 6.395037 -29.219925 -4.4640546 15.590249 3.2750175 13.739389 15.411165 -15.691606 -0.8424732 10.934528 7.195311 -8.594762 8.951656 -1.3309258 -35.90526 17.581688 -21.984058 -18.078503 -19.182251 -17.966738 -15.915022 5.4193554 4.4574976 19.723629 -7.44342 -15.9670515 -1.8529845 -0.... |
72,715,767 | Macrocin(1+) is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin. | -1.5005718 12.619846 -4.280983 0.24725613 -4.400144 -23.783928 -3.7223725 -0.7840958 13.053032 15.040942 6.2831535 -8.676149 -13.82766 27.596987 11.016391 -1.5477803 17.434742 -8.432198 -45.103905 18.401482 -11.675787 -31.041475 -18.44823 -1.1794858 -15.050959 7.226038 -2.5155735 21.426624 3.974858 -17.064087 6.9465747... |
14,123,398 | 9-HETE is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-). | 4.3002357 8.450972 0.91297406 -5.8939276 -2.1332955 -5.5688057 -5.914903 2.9262862 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.3428795 1.8707504 -4.174144 5.169706 5.309343 -12.640519 3.0746932 -2.22566 -3.5091207 0.0037247539 -9.597646 -5.607003 5.09512 3.9583037 11.324537 -5.70485 -6.5700035 -0.4933625 -4.4288... |
50,909,804 | Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc j... | -11.349227 24.37378 12.433769 -2.6221173 1.9094179 -69.66708 8.915879 -2.9702604 42.637234 15.386668 -1.9128773 -16.19429 -36.12055 25.490911 19.732294 -9.0963545 20.441654 -31.82395 -85.865654 40.187073 -21.716202 -54.752934 -39.209854 -15.94153 -32.256886 8.236387 7.8539176 22.591927 6.493388 -21.691967 9.500457 -6.7... |
57,339,305 | N-(2-hydroxyhexacosanoyl)phytosphingosine is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide. | 3.9548097 8.864342 4.398023 -16.446863 3.78143 -12.535196 -5.4399695 12.081794 -11.967003 6.087913 11.585257 -19.91304 0.4236614 -6.7399354 -4.6383243 -7.507211 -5.938184 9.157183 -19.830324 -0.59938216 -14.544016 -9.6472025 -0.19315696 -27.753048 -5.239455 17.136658 2.8609626 15.014996 -11.735809 -11.650017 3.8858202 ... |
597,768 | 3,5-dihydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid. | -1.3812996 0.7265955 -0.41149005 -2.3511255 0.64317715 -5.082695 -1.2416502 1.9797719 -1.6153204 0.9221715 2.5173023 -4.825068 1.1098183 4.1140466 3.454856 -0.4665423 2.5843282 -0.07200593 -5.274065 2.461135 -2.4214778 -4.171384 0.5249159 -4.820422 1.5708182 0.68637896 0.17513289 3.3795848 -2.3030715 -2.0790591 -1.4104... |
16,213,286 | Citric acid-d4 is a deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, a tricarboxylic acid and a tertiary alcohol. | 0.026401829 0.22687657 -1.5322185 2.8826077 -8.16544 -4.7904005 2.843939 -0.35376263 -1.7773652 9.853976 0.15280075 -2.6616468 3.2778275 -0.11434745 -0.50230294 -0.044671725 7.95944 -1.7179574 -8.315236 2.9362748 -4.191576 -4.225612 -0.073227055 -6.597417 -6.6473126 1.5435212 0.68494296 6.148427 -3.0144465 -5.286273 -5... |
70,698,392 | 4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member... | 2.0689058 5.811699 -2.855348 -4.3667226 -2.6270475 -5.685672 -4.8271837 2.5546997 -3.066628 5.9161897 5.7445893 -4.4247155 0.95207614 3.1335695 2.7337856 -0.58383685 6.4531217 -0.62020975 -7.618591 7.1376877 -4.989893 -4.5020585 -4.8680835 -6.711779 -3.9095192 0.22250491 1.2268171 9.671008 -1.6697596 -8.155197 1.806165... |
5,460,324 | Dihydrolipoate is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid. | 0.80472445 0.86199045 1.00916 -3.3314924 -0.2208583 -4.738691 0.76229614 3.076137 -2.5552454 2.7979326 1.2574596 -4.4662266 0.3744464 -1.5923612 -1.719958 -3.3357189 -0.98845834 0.61160994 -2.6769965 2.1429114 -4.9981604 -2.4167514 -4.033231 -6.1125884 -1.3810139 4.5994496 1.6892228 3.544745 -1.9206178 -3.3436491 -2.23... |
439,514 | Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin. | -3.5866728 4.974846 1.8555143 -0.96728945 -0.02315871 -13.488813 -4.0055184 1.080009 4.9026375 2.6858208 4.8137455 -8.325061 -4.107471 11.374456 6.437113 -2.2860959 5.0500846 -2.9806383 -18.19726 8.532287 -4.4305696 -8.308199 -3.0564063 -5.943384 -3.6520905 0.7909736 -1.3498955 7.816706 -0.6315858 -4.245784 1.6490024 -... |
25,208,516 | Dendrocandin D is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a meta... | -2.8105536 2.9596488 -0.34165022 -3.8956707 1.513687 -6.8069844 -6.1572623 0.79080737 -3.7843745 1.9540014 9.283922 -8.528675 2.945007 10.092883 5.9076014 0.42167383 2.7989476 0.9404594 -10.670703 5.136058 -4.042146 -4.0618143 1.4837343 -7.3625574 0.6755507 -0.3473434 -1.1021485 9.682441 -3.2301698 -2.833956 0.42528155... |
5,459,816 | Cis-aconitate(3-) is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a cis-aconitic acid. | 1.963511 1.4981668 2.5767078 -3.348296 -3.7994316 -5.555135 -0.07423936 2.2872872 -1.5430226 2.8886812 3.6117735 -1.7343847 1.1289631 -3.0724006 -1.121707 -3.4589365 0.35829246 -0.43223888 -2.2240562 1.5227028 -3.4934337 -5.032513 -2.4735148 -5.524606 -1.9396813 1.9588313 3.2404747 4.7334695 -1.803525 -4.4299607 -3.872... |
159,271 | Tilmacoxib is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfona... | 2.8054807 5.7648787 -5.0556726 -2.1537027 0.33426878 -3.5915556 -8.578662 3.5835886 -2.3866143 3.6958468 7.034027 -8.202527 -2.3610473 11.20085 1.3032118 -2.912974 5.858523 -1.3974721 -9.451175 5.8305945 -6.5611706 -1.7926078 -2.9665668 -3.3521109 -2.6836088 -0.56438535 0.122970894 7.4678497 -2.1076617 -1.9868977 0.540... |
121,596,226 | (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3... | 7.254132 4.0747223 -0.8517488 -2.0761657 -2.4640913 -7.413909 -5.4410124 -0.10553885 3.3331563 8.340847 8.663928 -5.604435 -3.5669143 9.999414 3.1835556 -0.42529154 9.800393 -2.7597954 -9.920013 8.026958 -8.079039 -7.815612 -7.806043 -1.0432018 -9.455611 0.9489188 0.71656615 14.860804 -2.4056969 -4.151285 0.3841901 3.0... |
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