CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
44,597,235 | Homoplatensimide A methyl ester is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplaten... | 3.156329 4.133442 -1.8542413 -6.9204335 -5.105871 -9.467192 -4.9960084 2.1945837 0.29598713 8.384516 8.09321 -7.468528 0.07997449 3.5471396 1.4392688 -5.89095 10.4872875 -1.3683431 -13.778292 3.2085056 -3.3122487 -12.510127 -7.228811 -2.6638072 -6.119339 1.7737532 3.60783 13.492448 -3.4821994 -9.584605 -0.020779252 -4.... |
102,330,427 | Presqualene monophosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate. | 1.251823 4.92734 -2.3652277 -8.858893 -6.082196 -5.6900735 -2.0137725 6.3817444 -1.0028596 10.925422 9.358503 -6.787751 5.7444067 5.460817 5.1708865 -7.6417236 8.020058 -0.35967815 -17.239225 -5.193581 0.41618404 -9.755406 -7.7650037 -10.278358 -7.9384875 -1.1353282 3.325955 20.844112 -4.920704 -8.231989 -1.9110777 0.8... |
24,778,859 | 1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid. | 11.4566965 14.15328 5.594568 -14.61611 5.593977 -12.899823 -8.92659 11.926308 -13.401348 10.880039 20.650892 -15.3811035 7.927195 1.2672222 0.07950242 -12.83816 2.2276313 13.0197 -27.561977 2.589269 -9.032146 -10.932811 -1.5444679 -22.244278 -11.851444 12.654212 3.6025496 22.788532 -13.240597 -16.015944 -0.02865658 -9.... |
7,251,181 | Jasmonate(1-) is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic 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... |
9,543,653 | (2E,4E,8E,10E)-dodecatetraenedioic acid is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite. | 4.53962 4.9996915 0.86617535 -4.835123 -2.8268356 -6.2550664 -4.6541667 2.3095548 -5.896591 5.217884 9.220584 -3.765823 5.512635 1.3822377 2.374174 -3.5921326 5.928957 3.1879582 -9.96731 3.964535 -0.49283493 -4.2039165 -0.617234 -7.4235253 -5.0769715 1.1611061 5.387354 9.903158 -3.905291 -5.6621737 -1.6469151 -1.252193... |
10,436 | Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene. | -0.84904504 0.2904771 -0.63273424 -2.016045 0.29152048 -3.4746892 -1.9186373 1.4364176 -1.0193499 0.70862985 3.086373 -4.015627 1.5408612 5.0789747 3.6358953 -0.01905945 2.142447 -0.40403116 -4.805414 1.8186072 -1.2408078 -3.376481 1.1524326 -2.9042833 1.392897 0.23534645 -0.13048458 3.0406337 -1.864184 -1.4415989 -0.3... |
198,106 | Ent-diltiazem hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride. | -2.3328 7.308614 -5.1009398 -1.4598867 0.5581564 -7.0876727 -8.151017 1.6037545 -5.8712835 5.4417133 6.5057096 -7.185155 0.84892344 10.072358 5.1408916 -1.1968428 4.081326 0.8768629 -12.2671385 5.8614454 -2.6139696 -3.3241537 -2.230905 -7.4963202 -0.851763 0.19865626 -1.3641077 9.939355 -1.4298599 -8.816714 1.1448512 -... |
44,263,867 | D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative ... | -10.2614975 15.111953 8.562962 -7.417807 -1.2008069 -41.485126 2.6342564 -0.39431396 18.713356 9.751553 5.7231627 -10.947691 -16.805737 5.5890613 7.7756615 -5.6918855 8.396911 -19.546024 -46.8479 22.552673 -15.122202 -33.619743 -22.98443 -13.418711 -15.966606 3.5599945 9.9689 14.306534 1.6548257 -17.875965 7.3153024 -8... |
53,262,305 | Alpha-D-Glc-(1->3)-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-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc... | -6.993607 44.415222 19.797674 -10.320172 2.3951223 -103.85897 9.219711 6.1897554 58.220627 27.689571 3.792572 -32.574734 -42.49214 41.28796 29.966295 -22.591516 29.973799 -38.815395 -132.78064 54.018394 -30.987736 -76.66052 -61.19508 -34.947716 -54.562675 11.451187 12.990741 48.505585 1.0387619 -34.432274 8.387118 -6.8... |
25,201,489 | Kaempferide(1-) is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide. | -2.5487728 2.9759626 -1.8245533 -3.1155064 0.15313114 -8.60733 -5.723184 3.1856105 -0.36463737 1.1026769 7.848113 -9.123471 -0.2382135 12.246729 6.8853035 -1.1634436 4.8864055 -0.4541109 -11.685985 4.9169044 -4.2628508 -5.932622 0.33494616 -5.997678 1.4535514 -1.1261219 -1.417183 7.8113985 -3.0042806 -2.7123456 -0.5963... |
3,035,040 | Epi-progoitrin is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-). | -2.8215427 4.910712 0.8363246 0.2658998 -0.4172641 -13.600178 -1.1101729 -0.42146093 3.4070618 6.193355 1.5600933 -6.81429 -3.5611982 6.967851 5.429064 -2.3269227 3.5813785 -5.6944203 -18.245209 9.411443 -6.797599 -8.117183 -5.973509 -6.356636 -5.951847 0.56517506 1.5447211 6.5400863 -5.0346766 -5.0682764 -2.3272512 -1... |
659,759 | N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member ... | -1.000216 5.5188627 -3.4106455 -4.1850286 1.5116317 -6.7296915 -8.205023 3.706644 -5.2918816 3.9431267 6.7423506 -5.93626 0.1759875 5.4030037 2.7557473 -1.899561 2.5713127 0.73796105 -7.1940017 4.759235 -7.012455 -0.23615539 -3.8635755 -5.957861 -0.19480725 -1.0321553 0.5837398 8.787198 -4.471819 -4.4949675 -0.05075992... |
131,708,330 | HP_dp06_0003 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose grou... | -10.954605 17.882988 -1.180201 3.6175225 4.330328 -74.17308 3.5392022 6.152511 31.895927 14.775972 11.181001 -19.923565 -29.213354 21.031857 29.167551 -19.920967 6.034584 -22.329588 -70.849655 40.86418 -35.83232 -40.840797 -24.309654 -19.197092 -20.660482 0.29440925 4.5075564 21.004679 -14.739524 -10.746364 -5.1096096 ... |
8,763 | Tripropionin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester. | 2.0202436 5.557033 1.9731112 -4.6944003 -1.778436 -4.7837524 -2.731729 2.0985718 -2.9126976 2.4137154 5.6012335 -2.9923592 1.5281249 -2.6561365 -1.6938349 -2.0347984 2.1959848 2.2763674 -6.1002827 1.7603233 -2.288155 -2.0613592 1.3639474 -3.7956047 -2.155494 -0.961752 0.19129845 4.8884587 -2.6512284 -6.0224953 0.831867... |
136,666,737 | 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. | -3.5589144 3.7212253 -5.391847 -1.2522584 0.6636414 -10.035427 -9.81924 1.5282965 -5.152807 5.715641 9.746895 -9.979383 0.21955596 10.78515 8.353026 -2.0060265 4.1383286 -0.47847056 -15.489967 6.171094 -5.8415723 -1.6088058 2.8072891 -5.5284333 1.4292189 -3.2362463 -1.8618937 8.231066 -5.3022594 -5.3486166 -3.880276 -1... |
33,635 | 7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. | -0.13889629 1.1416641 -0.9977923 -2.9957712 -0.9494173 -2.684466 -0.21899945 1.8559765 -1.6483696 0.86620116 0.8763203 -4.863791 -0.15338545 0.010475904 -0.93272597 -1.8339801 -0.23330012 -0.31375098 -3.591239 0.71223813 -2.8608544 -1.9511046 -0.95463157 -4.5220227 -1.1530205 1.4368684 0.64119047 3.9931455 -2.252514 -2... |
91,828,295 | (3S,5Z)-3-hydroxytetradec-5-enoyl-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 (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a (R)-3-hydroxyacyl-CoA, a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatt... | 6.748494 23.228437 4.745758 -8.146587 7.098969 -26.518606 -4.215786 16.341862 2.2517254 15.325537 17.88038 -17.151638 -0.45833528 8.607823 5.997958 -8.80058 7.8754544 1.538608 -37.86736 15.010704 -21.380705 -19.282259 -17.923727 -20.659388 -18.0615 9.246194 5.102962 21.817642 -9.385775 -16.083187 0.5824274 -2.3588314 1... |
9,543,202 | Cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. | 1.4884942 5.1972675 -2.0852988 -2.9384582 -1.1874048 -6.4272494 -4.712197 2.147683 -4.3491044 3.1469984 5.613379 -4.399828 2.685321 4.2237206 2.9992793 -2.415388 3.4904566 1.0902297 -7.436548 3.690785 -2.1320972 -3.8487747 0.755662 -5.5471544 -1.1842809 -0.6575824 2.0110872 5.9816847 -2.7578177 -4.081671 -2.796114 -0.4... |
91,819,876 | Glutathione S-sulfinate(2-) is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate. | 0.31926292 3.400801 3.3037434 -7.2316313 -1.4766552 -7.9301996 0.6230703 4.586542 -4.0190244 3.361495 6.127598 -5.437031 1.5753851 -5.196866 -1.9121116 -6.5600634 -3.177807 -0.7141504 -5.3949046 3.793234 -10.363795 -6.4819098 -6.391265 -8.839954 -2.3707411 6.301166 5.231737 3.0514412 -3.480231 -8.247029 -4.3577943 -7.0... |
52,929,549 | 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-). | 5.8825355 11.868261 4.040239 -12.47313 3.2605348 -11.302761 -5.278605 11.657227 -8.572965 7.6005597 12.811642 -14.00585 3.4559648 -4.9897757 -3.051751 -7.708281 -0.003902562 11.954791 -19.286428 0.53645754 -9.8687525 -6.4278407 -0.5619113 -22.527199 -6.8614206 12.75912 0.26365256 16.99671 -11.566854 -10.544882 1.447577... |
72,193,726 | Cyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA. | 11.005195 20.802727 4.8312993 -7.288466 5.208249 -21.889 -6.7246203 15.75526 5.106218 14.681081 16.791601 -12.939174 -1.8869916 10.915787 6.298703 -9.711709 7.9065146 -1.5815173 -27.978838 13.954012 -22.291986 -17.68044 -21.875387 -14.706243 -17.20826 7.099195 4.3103004 18.072084 -7.5574155 -15.097989 -0.76636225 -1.54... |
91,845,440 | Alpha-D-Galp-(1->2)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol. | -3.0185513 8.719525 4.379175 -3.68725 -2.6952612 -15.382223 -2.1257355 0.109278515 4.2023273 1.8293786 2.9894645 -7.7063937 -7.0382357 6.090698 1.4402864 0.24001886 1.5033848 -5.1878915 -19.404161 8.510263 -7.4103837 -10.399454 -5.935102 -5.87806 -6.0344934 3.3461447 2.1680238 5.2129536 0.25833356 -6.999412 3.0539849 -... |
71,627,307 | Trans-2-docosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate ... | 8.322933 22.523031 5.619602 -11.709591 8.852089 -27.388035 -5.0739374 19.340755 0.7929658 15.5419 20.004955 -19.908232 1.2417008 6.085007 4.766534 -11.00053 6.3648424 4.4619045 -39.378532 13.338662 -22.460737 -19.232874 -17.902224 -26.993656 -18.191029 13.406137 4.891739 24.613579 -11.994907 -17.245865 1.0448413 -3.036... |
440,038 | 9-O-acetylneuraminic acid is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid. | 0.0752134 7.2422466 0.43257052 -2.0075486 -4.952643 -10.603445 -2.5948837 -0.5500852 2.4363227 2.772305 2.8056555 -2.8300693 -3.2229314 1.3847463 0.07580805 1.2504903 3.0804098 -1.8315796 -12.78555 5.2246895 -3.043225 -10.468063 -5.316105 -3.0281773 -3.7266762 2.0570266 1.8521789 5.158746 -0.7640498 -5.491688 1.9005591... |
8,643 | 9-aminoacridine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+). | -1.0066922 5.515244 -3.0364287 -1.7572583 2.0577495 -5.185 -7.145713 2.8242404 -4.1792216 2.838835 4.1697288 -4.95467 -0.23313046 5.7473116 3.2401958 -2.3701665 2.3614671 0.98223764 -8.197483 2.8493145 -3.3301451 -0.25268292 -0.056922533 -4.0379386 0.3849598 -0.67161334 -1.9907748 4.162457 -1.0396285 -3.5459318 -1.5530... |
5,283,572 | N-hexadecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid. | 3.2441394 6.359035 3.8576393 -12.803597 3.6278827 -8.039574 -4.2350307 9.2263155 -9.456272 4.852576 8.897546 -14.251393 0.8406632 -6.016719 -3.5337975 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.112896 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732297 10.900305 -8.917951 -9.251901 2.644534 -8... |
4,117 | Methoxyphenamine is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent. | -2.603853 1.6003171 -0.39426923 -2.3239515 0.40280452 -2.7519581 -3.6838274 -0.07227892 -3.219284 0.9487675 3.9746854 -3.447681 1.274669 4.7972775 2.7436702 -1.3973373 0.3175357 -0.4316298 -6.050189 3.8086772 -3.17961 -1.2675332 -0.7281138 -3.680379 -1.2057358 -0.38728648 -0.22023359 4.723606 -0.7159783 -2.49389 1.6063... |
91,828,299 | (2E,7Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is ... | 10.346326 21.783384 7.9241633 -11.425197 6.355723 -25.278595 -7.094338 17.638496 1.3603355 16.308117 22.131329 -16.016037 1.4172083 6.8507214 6.006954 -13.028286 6.4498515 3.097503 -35.124573 11.5241375 -21.808838 -18.513685 -17.432392 -22.448795 -18.945301 10.904992 5.296834 23.157377 -11.404403 -18.110016 -0.9705004 ... |
16,722,115 | Cob(I)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-). | 3.738767 13.211669 -12.217545 -12.28671 -6.7153683 -8.902086 -10.595754 10.814046 -1.6243811 14.11167 8.757098 -28.4129 -0.72891045 12.695945 2.8174825 -16.360714 18.781452 -2.246253 -26.37744 1.3434387 0.021009311 -21.077223 -10.23603 -8.907793 -9.413474 15.173563 1.6022593 21.896845 -8.449587 -24.457758 -4.5526066 -1... |
99,281 | Glycyl-4-aminobutyric Acid is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid. | -0.24868076 2.3438659 -0.23155887 -3.1135683 1.4684682 -2.8707013 -0.684652 3.0177486 -1.617532 1.5809911 0.77524066 -2.5231965 0.5237824 -2.7543979 -1.0032861 -2.3601475 1.0298365 -0.12889254 -4.408186 2.121221 -2.5652683 -3.8754032 -1.9351774 -5.048416 -0.48491776 2.795924 2.0865653 2.0375867 -2.1866899 -4.034541 -0.... |
86,583,373 | 5'-GUUUGGCGACGUCCCACAUGAGCC-3' RNA fragment is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope. | 30.57915 226.922 -6.412293 13.917814 72.911026 -307.40393 -54.785095 142.1129 168.79677 76.311516 97.69941 -178.11746 -71.40514 229.48868 54.421227 -49.003624 72.58648 -24.335943 -385.947 172.53047 -151.76889 -151.676 -213.7139 -77.80537 -155.5984 8.15435 -41.256874 138.07507 -13.934735 -138.06036 23.643745 28.507305 6... |
25,246,410 | S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cys... | -0.7296748 3.0749085 1.163528 -4.958497 0.9211588 -8.1130495 -3.0492249 2.792807 -6.294792 5.4423604 5.0586867 -5.2771487 1.9785136 -1.5857427 1.2883462 -3.9588 -1.1518974 -0.06274968 -6.2564044 4.1137614 -7.6281075 -3.8325772 -4.218174 -9.484562 0.48799425 3.574635 3.197686 5.0615788 -3.7221324 -6.6723814 -4.5307655 -... |
1,285,955 | FPR A14 is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hy... | -3.8695195 5.7862387 -2.7069235 -3.88418 2.2061226 -9.518377 -11.157262 2.864412 -6.589179 3.9296741 10.03007 -9.61327 2.0118573 9.650253 7.2533555 -2.133786 4.1343894 2.0530763 -13.21194 7.4811687 -3.4416127 -2.5054238 -0.88613904 -9.209781 -0.9910764 -1.6893382 -2.4076996 12.146342 -2.8927023 -5.443589 1.6719904 -3.6... |
52,929,555 | 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-). | 5.692831 12.363392 3.9911973 -11.038672 1.5348792 -10.475016 -5.734954 9.610966 -7.938275 8.302967 13.05695 -11.398813 4.4697127 -2.8905096 -1.6761117 -6.985096 2.629314 11.123006 -18.508703 1.4727207 -7.6460505 -5.483008 -0.70179194 -19.094912 -7.318204 10.241158 0.6725744 16.99518 -10.309463 -10.4029 0.8393154 -7.628... |
7,043,903 | L-homoserine lactone(1+) is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone. | 0.22231826 0.48418513 -0.8446268 -0.16743979 -0.3245766 -0.89158225 -1.7533622 0.33797157 0.10037592 1.1477966 1.8738904 -1.4492481 -1.5729496 1.6770507 -0.39050764 -0.005814813 1.3464663 0.37291375 -2.1793118 1.7703106 -2.032876 -2.0212688 -3.2088764 -0.56281376 -1.2324358 0.14928648 -0.4490171 2.9356415 0.6759047 -0.... |
71,581,108 | Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-d... | 0.7449467 14.980983 -0.78197676 -23.23031 -8.535321 -25.713373 -4.9901166 13.970959 1.8599489 24.698608 19.648073 -16.544579 8.208296 10.849406 13.470786 -21.84828 15.017739 -5.357605 -49.88787 -4.423588 -6.344447 -28.822582 -22.39447 -27.96944 -18.76155 -0.5580998 10.605583 46.56926 -13.018848 -23.456564 -2.6695056 -3... |
5,881 | Dehydroepiandrosterone is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, ... | 5.766037 4.327341 -2.7358801 -0.9843941 -3.5048366 -5.4301233 -6.5665517 -1.7347853 3.0000288 7.677767 5.8504844 -4.114231 -1.235674 11.481003 2.897641 1.9551373 10.25171 -2.0791874 -6.8999443 6.441927 -5.7415695 -7.5890713 -8.360066 0.025152922 -7.2298737 1.601669 -0.31101224 12.784803 -0.44332552 -5.169069 0.73605734... |
130,628 | D-glucuronic acid 3-sulfate is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid. | -2.2869732 5.627957 -0.7717614 -1.7466402 -3.4832084 -10.8348255 -2.6038294 1.2922479 -1.5791063 1.4180952 6.4623704 -6.2806377 -1.8654233 3.6736581 1.6608322 -1.6318716 -0.71769416 -1.1866512 -12.605345 5.1925497 -6.959685 -5.571189 -1.5640544 -3.8352106 -4.2859864 0.37770852 1.5281851 4.850869 -3.827458 -3.7477088 -0... |
135,398,748 | Penciclovir is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a ro... | -0.8384707 7.1025815 -0.040132415 -3.7693665 1.1382325 -6.5366817 -4.62219 5.662761 2.1054082 2.6583421 3.8927245 -9.342906 -2.1913383 7.704475 0.24298032 -2.0424895 0.98316044 -0.13855904 -11.91452 3.5001068 -6.1435733 -2.9744446 -6.7833605 -4.815179 -2.8633375 0.20970199 -0.6323587 4.718428 -0.45088795 -5.331224 1.87... |
121,232,679 | H2N-NLFQVVHNSYNRPAYSP-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an ... | -18.91824 77.7839 23.291317 -81.83735 27.396454 -152.61375 -12.695851 44.564 -7.9515066 54.433506 41.70504 -91.23441 -27.953924 -3.298911 16.928337 -64.56161 34.275646 -35.814137 -184.2754 85.23495 -108.64812 -111.81286 -83.594406 -122.737236 -65.20188 71.233246 54.50044 78.11679 -40.113094 -103.21865 -0.1556345 -46.73... |
10,008,440 | 4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodi... | -2.556843 8.975944 -3.163932 -5.465248 -1.2153215 -17.27639 -4.5495324 2.2845232 6.379286 1.4132867 10.054378 -13.749446 -2.5150673 18.427078 9.7127905 -2.0865948 10.787113 -1.569404 -26.672548 9.986111 -3.470896 -15.5288925 -1.7070277 -9.182637 -0.50029445 -1.4481375 1.3361055 14.704497 -1.8450172 -6.9736114 0.0338173... |
9,543,186 | Cyclohexa-1,5-diene-1-carbonyl-CoA is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-). | 8.0430155 21.768438 2.1158023 -5.026804 6.481987 -24.31192 -6.066743 14.730175 6.046656 15.877392 14.178804 -12.834517 -0.63504916 12.872124 8.769345 -7.264048 9.875842 -1.8547629 -31.665417 17.087202 -20.790527 -19.224936 -21.922102 -14.823761 -15.960627 6.255184 3.9613044 17.929808 -6.52433 -14.90032 -0.06763705 0.80... |
21,903,368 | Ethylammonium acetate is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It contains an ethylaminium and an acetate. | 0.4403851 0.3012423 0.7538558 -1.7079126 -1.0585048 -1.5434663 -0.49252057 0.9539926 -0.7043041 1.5110891 2.671689 -1.2435555 0.17646423 -0.6448354 -0.4653914 -1.9694153 -0.82603437 -0.54040504 -1.4536047 0.08565782 -2.0449572 -1.9470206 -1.8272402 -1.6059774 -0.37449056 0.34013897 0.7372192 1.6118951 -0.6248427 -2.146... |
79,066 | 3-methyluracil is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil. | -2.4443734 1.6994495 -1.694041 0.36428416 -0.37522945 -2.2691586 -1.1175728 2.0893986 1.248164 -0.7834384 0.9378877 -2.8253984 0.5463536 5.2422404 -0.07325126 -1.0174173 1.7904546 1.3505733 -4.5361876 2.6345282 -2.4001133 -0.46629208 -0.8263132 -1.1417083 -0.6206829 -1.9766713 -0.8108661 2.1885924 -1.3204341 -2.8102517... |
25,244,798 | 4-hydroxy-3-all-trans-heptaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate. | -1.1490829 4.2877545 -5.2190084 -15.020216 -7.119176 -6.5881195 -7.633193 8.295117 -7.2878103 12.480968 11.45887 -10.850079 11.128751 7.8364234 8.606259 -10.930499 8.683971 1.5129424 -21.75708 -8.440131 0.07081677 -9.799107 -5.235601 -18.161287 -3.8957968 -2.5116029 4.73198 27.416666 -9.17124 -11.13964 -2.8669407 -1.77... |
16,230 | Amiloride hydrochloride is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+). | 0.116246685 6.528759 -5.554081 -2.3402944 2.5847847 -5.748928 -8.836564 2.2393174 -1.6245395 4.125345 3.980902 -9.24152 -0.44384503 0.9437019 -0.045415338 -2.4365158 2.0790403 -1.8312052 -12.430987 1.8616608 -1.527817 -1.4420503 -2.375405 -2.629917 -1.8566824 0.016972933 -2.7518315 3.9392903 -1.0568172 -5.652279 0.4729... |
10,532,551 | TMC-95B is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It ... | -3.8603947 9.661344 -8.098145 -3.5053804 -4.9432044 -15.218538 -7.8269367 1.8822197 -4.7367783 4.9305415 6.047458 -13.855792 3.1268616 2.9813712 -0.61078566 -2.9362683 6.263458 2.3235536 -18.159647 5.902772 -8.783355 -11.407736 -2.4205508 -11.995894 -4.7098565 2.1832998 3.468189 13.153617 -7.679263 -10.412003 -2.099909... |
545,590 | 1-iodo-2-methylundecane is an iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. | 1.423873 0.5671229 0.5652246 -4.6405926 0.35324284 -1.3570224 -0.5047132 3.0644205 -3.4626129 1.705747 3.0047383 -5.484918 1.0823847 -0.6947892 -0.50513625 -2.964387 -1.3329375 1.2236116 -4.342735 0.034005113 -3.9606175 -2.4449937 -0.8062884 -6.199683 -1.5652637 3.262276 -0.08296172 4.590941 -2.5927417 -3.282254 0.9293... |
102,102,474 | Andrastin E is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydrox... | 3.7291303 4.3472824 -2.6246796 -4.558626 -7.892605 -3.29219 -4.145585 -0.96373427 4.251855 6.8997803 10.341748 -9.998119 -1.1941338 15.8962965 3.9867349 -3.1725214 16.147228 -3.6383936 -13.5484915 4.851413 -0.18576038 -14.018192 -5.0691094 1.3405313 -6.913779 0.33473128 -0.98609185 14.431791 -1.3824986 -9.374784 1.8244... |
3,010,818 | Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a ... | 7.925461 8.118832 -0.81368667 -12.45776 -4.981547 -10.364909 -9.853991 5.5463796 -8.334617 8.436194 11.302534 -9.534939 0.59680694 1.1009461 -2.3444245 -2.4313428 11.72351 0.7226386 -10.520703 10.324062 -14.634039 -6.241152 -10.390503 -11.865203 -11.217882 0.52408326 8.781569 18.625122 -7.0701203 -9.301087 5.030439 0.1... |
91,820,117 | Resolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsatu... | 7.4378366 12.813697 1.0286059 -7.7533684 -4.053093 -9.383989 -8.521609 4.041302 -10.457277 7.041372 11.790182 -7.6245284 4.716096 5.3486433 2.5471597 -5.980227 5.951812 3.4673307 -16.265625 6.3890743 -5.597667 -7.41544 -2.8119316 -9.390811 -8.468055 4.726211 8.960862 12.701175 -6.361436 -7.81946 -1.3577831 -4.9789414 -... |
5,359,039 | Arthothelin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthon... | -1.0452172 3.7392595 -5.115153 -2.455933 -0.13913858 -4.817091 -6.93636 1.598076 3.395471 -3.1595788 8.481579 -7.7240176 -1.913173 12.024422 5.1517205 1.4770535 9.767882 -0.44028792 -16.640139 4.718062 -5.050522 -8.073199 2.1759229 -3.613668 2.2711174 -0.9934345 -1.034935 10.468199 -0.4896938 -2.42801 -1.504235 -2.6170... |
6,438,157 | Trans-2-icosenoic acid is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid. | 2.7781792 2.967741 1.3101242 -6.486019 1.2989851 -4.4727554 -2.8982182 5.014906 -5.9351044 3.685978 6.328626 -7.834503 2.446552 -2.8920307 -1.0776331 -3.5139563 -0.500623 5.3109226 -8.518119 -0.36053324 -4.071193 -3.2767153 0.9948782 -13.1075325 -2.6062622 7.0792766 1.0940369 9.1575775 -5.7056327 -5.03245 0.5937058 -4.... |
786,265 | 4-nitrophenyl phthalimidoacetate is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide. | -0.66999984 8.633323 -2.0957947 -3.232764 -0.68397194 -8.819973 -7.7029514 4.619982 -3.060238 2.4975214 8.050031 -7.568429 1.2283487 5.7738585 1.9516773 -2.8761656 1.2047565 3.1431832 -8.35745 4.0417075 -5.6560388 -2.7113094 -0.87551665 -6.795737 -1.1099372 -2.5644624 -1.3269765 6.8645973 -3.768814 -6.2829227 -3.310677... |
92,831 | Ethyl (2S)-lactate is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate. | 0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0... |
91,692 | Pencycuron is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic ... | 0.19562204 5.931234 -2.2608602 -4.471439 1.8658684 -4.5650954 -7.776074 3.0195107 -8.335449 3.2190952 5.697963 -4.0533996 1.355739 3.4211197 2.005115 -1.1964383 3.4243038 1.25239 -6.912164 5.0667086 -6.708228 -0.52177066 -1.9118656 -6.38501 0.049878784 0.41970262 -0.4846473 8.056451 -0.6741724 -5.9161277 -0.87126076 -0... |
10,903,924 | Burchellin is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofur... | -2.9510157 4.2135177 -3.5745444 -1.236617 -3.050635 -5.6536803 -7.4035487 1.1202377 -0.37386382 4.998072 6.3250957 -6.635461 1.4880464 13.179772 6.014127 -0.36660102 6.7780256 -0.44159663 -12.447688 5.847991 -2.485658 -7.342405 -5.8334208 -2.9721081 -3.8804727 -0.68215346 -2.705101 11.268825 -0.5266566 -4.048358 2.5018... |
75,795 | Hydroxymethylphosphonic acid is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylph... | 0.039291188 2.7874334 0.067733884 -0.058309063 -0.47867286 -2.3861463 1.4571269 1.5878787 0.9175151 1.5866549 1.5924103 -1.4285244 -0.7561109 1.2369816 0.08294839 -0.37927914 0.74413097 -0.40693367 -3.7034771 2.683086 -1.9998972 -2.23525 -2.8492117 -0.6669083 -2.1811028 0.7424437 -0.40719998 1.3293045 -0.48569077 -1.00... |
6,564 | Rac-1,2-dichloropropane is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dic... | -0.010951718 1.2238318 -0.6262655 -0.5657457 -0.8846687 -0.3199255 -1.427516 -0.7958027 -1.4634565 -0.526145 2.1329951 -0.88723636 -0.11420676 -0.65297204 -0.52573156 0.42071715 -0.36775124 -0.4225649 -2.8325276 1.4120796 -2.5641341 -1.1921065 -0.56391066 -0.8163037 -1.5421449 0.6801583 -1.0464746 2.0066404 1.1537064 -... |
6,366 | 1,1-dichloroethene is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite. | 0.45126683 1.1556869 -0.67365694 -0.74894977 -1.3345641 0.017992035 -1.8179868 -0.77358454 -1.4411763 0.8412945 1.3259523 0.05259292 0.8890462 -0.11617744 -0.26766866 0.50304663 1.8970402 -0.96107185 -1.8304441 1.0889072 -1.2518458 -1.0538806 -0.7771889 -1.5372037 -1.7223791 -0.6406968 -0.30638507 2.3378 1.4638028 -0.2... |
135,398,586 | 5,6,7,8-tetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin. | -1.5208782 18.646658 1.371742 -8.713313 -2.1670806 -26.248892 -5.231011 9.660344 1.6413449 4.3260674 9.493202 -17.112925 -3.4435184 9.952688 -0.6947118 -8.323903 -0.90042466 -2.3105564 -29.889208 12.457372 -22.539303 -18.848413 -13.223109 -16.463129 -12.850371 8.354006 4.7433524 13.15697 -5.7072363 -18.180073 -2.330439... |
44,569,353 | 9-hydroxy hedychenone is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer)... | 3.5334327 6.7713485 -2.3185067 -2.930493 -4.331362 -2.8646731 -7.273685 1.253285 -1.7667035 8.269131 11.798077 -7.7192225 0.6953728 10.784109 5.0335674 -2.4577067 10.588097 -0.8278677 -10.599439 3.1443994 -1.7142847 -10.561316 -5.504696 0.09968511 -5.242731 0.89854884 0.21136422 11.963453 -1.5781363 -8.101672 0.3529690... |
121,225,519 | 2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP. | 2.008278 9.794953 -0.5691829 -1.4778515 0.58400685 -10.819582 -0.32564855 7.5178037 5.942784 2.7758465 3.8890042 -8.2982 -2.2114453 10.005298 0.53677404 -1.5985063 4.0871115 0.8662696 -17.90134 8.647817 -7.0900326 -9.873009 -8.495789 -6.71313 -6.618478 1.0750785 0.5723314 8.06378 -2.6027963 -6.23799 -0.09935129 -0.9937... |
637,566 | Geraniol is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol. | -0.42780274 1.0825924 -0.64446855 -3.9428706 -2.5959013 -1.7995824 -2.0151136 1.068104 -1.2741815 3.6644046 3.2503445 -2.4250438 2.2471213 2.0194588 2.0156472 -2.4204156 1.8843302 -0.40890566 -5.533969 -2.5762424 1.1168106 -2.2780533 -2.022687 -4.2364388 -1.7919075 -1.1766511 1.5975901 7.221755 -1.6900144 -2.6452966 -0... |
5,282,361 | 4-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone. | -0.1347724 5.2622523 -1.1211265 -3.7678382 0.98486847 -8.168264 -6.379954 3.083258 -5.9573193 3.25595 7.419328 -4.9629836 3.1664834 4.3674192 4.1243515 -2.175198 2.424623 1.1783551 -6.9156294 4.0831814 -3.5900128 -1.735904 0.798432 -6.7534113 0.35346422 -1.269792 1.0856118 7.2077904 -2.4222188 -3.9623165 -2.0794184 -2.... |
132,282,067 | Oscr#18-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA. | 8.911019 21.444633 7.5107183 -10.008803 7.259599 -28.888884 -4.832358 17.61996 7.8474526 15.278789 16.98373 -15.54762 -5.2278996 9.290924 6.203509 -10.799495 6.6209326 -0.72895193 -40.21479 14.283552 -24.933916 -24.653326 -21.611326 -21.378971 -20.529003 11.367643 4.264269 22.074976 -9.294825 -17.442232 -0.17886591 -4.... |
45,028,334 | Sulfadiazine hydroxylamine is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide. | -2.942115 5.1274505 -2.8282115 -3.9483376 4.1835647 -6.9290032 -7.0193915 4.1834283 -3.5649867 3.5029771 6.5659957 -5.3845735 0.7651414 4.580207 5.2044168 -3.1337585 -0.51599735 0.20094144 -8.740123 4.5722203 -7.3902206 -1.2805665 -1.1911232 -4.5756383 -0.73796225 -0.86237025 0.25098285 4.5337586 -3.6237116 -4.557705 -... |
86,289,926 | Ridaforolimus is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam ... | 6.502257 14.426357 -10.167387 -4.078836 -13.466063 -12.785828 -15.857907 0.8320062 6.9913225 15.992383 8.972079 -10.669638 -3.8418555 34.895252 3.807025 1.8653269 20.81998 -3.2404308 -32.96412 20.467817 -14.594611 -23.226406 -19.52226 -3.3210142 -17.831612 1.0842886 -0.56590873 31.675781 -1.9651412 -14.320176 5.855946 ... |
440,214 | Guanidinoethyl methyl phosphate is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion. | 0.9175551 4.818411 -2.665316 -0.16184059 2.2695448 -5.146148 -3.12405 1.0628804 -1.6153747 4.2827153 3.862799 -6.0015674 0.46366632 0.699386 -0.024271294 -1.8547205 2.310366 -1.2178552 -8.51937 3.909785 -1.957833 -1.0097777 -2.679771 -2.6560304 -2.9411924 0.17697155 -1.5375742 4.507317 -3.40879 -3.3251867 -0.71041405 1... |
25,164,044 | C7-indocyanine is a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a C7-indocyanine cation. | 7.9938784 9.857179 -1.772135 -5.2212434 0.027622193 -6.8208504 -12.915409 5.144175 -10.551159 9.087957 18.705702 -11.635243 5.0197215 14.582747 8.340192 -9.991965 11.317401 4.184363 -14.579052 4.837997 -2.5371037 -6.5994673 -3.2252102 -5.936662 -3.033512 -0.47736064 2.9206796 14.398997 -5.7619696 -14.239361 -1.9979511 ... |
9,817,511 | BODIPY FL is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. | 1.6876029 6.3259153 -5.567745 -1.1326479 -0.9613601 -0.76298857 -5.948953 3.285402 -2.0249822 5.2185817 3.9667194 -6.564772 0.8587855 12.218909 3.0409188 -4.9061303 5.0566006 -0.77306044 -8.649462 5.277742 -5.388046 -4.4739566 -2.9290094 -2.5503988 -1.5644226 2.6501944 -0.553766 6.032038 -0.89231956 -7.30074 -2.6433108... |
119,058,203 | Eoxin A4(1-) is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4. | 6.8537188 7.8691397 2.2300894 -5.1076417 -0.9180071 -6.5351357 -6.020021 3.6601362 -7.644666 7.1785417 10.199628 -5.9697104 3.6868286 2.2834427 1.2487532 -6.534123 5.1872478 4.361775 -13.292768 3.3194742 -2.7402065 -5.6904635 -3.2875283 -8.496798 -6.2620735 5.12876 4.7464767 10.681443 -3.7681057 -7.7414293 -0.87775934 ... |
156,418 | Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet. | -3.3574967 7.132327 -1.9967312 -3.2105625 3.0737345 -6.3492126 -11.355627 2.4832695 -8.448089 5.056758 7.9802046 -6.538847 0.08258236 9.024978 1.9786887 -0.81504995 4.86162 -0.28389928 -11.552111 5.60694 -11.615541 -0.41572446 2.4240894 -9.532672 -1.6909702 0.6592478 0.15084016 8.749856 -1.2359744 -4.0319376 -3.5493994... |
24,726 | (E)-1,3-dichloropropene is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene. | 0.67800343 1.8865843 -0.57220364 -0.53471935 -0.66692245 -0.12504938 -2.091969 -0.6081385 -1.9899542 0.43016046 3.2394426 -0.2786224 0.9142283 -0.43330234 0.25970954 0.20493324 0.89815354 0.6315119 -3.1102622 1.3842052 -0.87097204 -0.732032 0.007255938 -1.2587916 -1.6524062 0.6923657 -0.5147137 2.3879015 0.54117227 -1.... |
11,966,176 | 2-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid. | 4.711339 22.545824 2.2077253 -5.7559 7.963019 -26.581465 -6.034365 15.167366 5.3389783 12.593908 14.693807 -13.59975 -1.86773 12.063569 6.7059155 -7.8805523 9.369834 -1.6669375 -34.710106 17.026363 -20.857931 -16.862556 -18.335066 -16.425104 -15.364555 4.3681817 4.0789943 16.721645 -5.5550528 -13.836635 -1.0759063 1.27... |
25,245,156 | 2-oxohex-3-enedioate is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid. | 2.1055176 2.57332 1.6461498 -3.0499036 -3.5047648 -4.9023275 -0.9390429 1.7002009 -2.630309 2.9750907 4.247222 -1.8093781 1.9806038 -2.029534 -0.794302 -3.139006 0.83404857 0.31407893 -2.9425695 2.0735545 -2.598305 -3.9611356 -1.696447 -4.5204167 -2.2789912 1.7127831 3.1471026 4.328041 -1.9685855 -3.8987253 -3.2684898 ... |
44,159,515 | 7-hydroxy-2-oxindole-3-acetic acid beta-D-glucoside is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a m... | -3.0390422 6.784195 -0.45311216 0.036175698 -0.1981491 -12.509442 -1.9423604 0.8176738 4.182495 2.0479934 0.70586544 -6.9986396 -4.1679206 6.820021 3.063782 -1.4529107 4.0418534 -1.9735255 -15.634311 6.9924555 -4.1910872 -7.495918 -4.181611 -7.1348333 -4.4546595 1.9874661 0.53955394 6.091844 -0.6575573 -4.9161177 0.069... |
24,817 | Zirconium tetrachloride is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride. | -0.031156372 1.3941448 -1.2533554 0.2306548 -0.8298413 0.9468672 -1.7820951 -0.993947 -0.89595485 -1.0365072 2.2963166 0.11817981 0.23759134 -0.55657077 0.2974438 0.6981215 0.3923574 -0.38260508 -3.266255 2.2536283 -1.9643089 -0.77268106 -0.002737008 -0.32043356 -1.3907118 0.36440295 -1.40945 1.4691561 1.7526982 -1.392... |
188,287 | Gentisyl alcohol is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol... | -1.5073206 1.503083 0.19121297 -2.222264 0.82684666 -3.583125 -2.1356235 1.3446118 -1.1976414 1.2804655 2.6961567 -3.2811818 1.0575494 4.8426194 3.2169213 -0.2693466 2.1948783 0.3666616 -5.7288465 2.3707774 -1.8565599 -3.3882709 -0.031989694 -3.9355025 1.0099537 0.022082567 0.22850697 3.7848225 -1.492806 -0.7167774 -0.... |
72,715,789 | Demethyllactenocin(1+) is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin. | -1.970075 11.014052 -4.1642127 1.4628634 -2.175159 -21.085188 -4.484162 0.24850285 10.408242 12.76851 3.039689 -7.800347 -11.435153 22.68232 8.376659 -1.5353974 13.207813 -6.826585 -37.61521 14.740006 -10.100749 -25.872007 -15.390873 -2.518889 -11.485559 7.0673275 -1.4279915 16.417078 3.5951772 -14.38667 4.5041285 -6.1... |
25,229,594 | To-Pro-3(2+) is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion. | 2.481486 7.97837 -3.0519998 -3.1676927 7.419174 -8.042248 -11.061659 3.891844 -10.07794 6.1590595 11.379611 -9.325941 3.598436 17.434011 6.8390884 -7.1258445 2.5523832 3.1770327 -13.358999 5.3834414 -3.362798 -2.8977149 -2.1615362 -6.541745 -2.2012656 2.5590196 -1.6305898 11.069953 -3.0556102 -11.16636 -3.2759407 -3.60... |
8,982 | Nafcillin is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-). | -2.0937836 3.642318 -4.93512 -3.0724006 -0.942683 -9.541296 -4.6412044 1.9876045 -3.097956 4.036158 5.7798076 -7.563603 -0.17319134 4.193798 1.9272833 -3.4453368 5.6439347 0.441801 -10.172242 5.797594 -3.8058743 -6.5648847 -1.5948632 -5.562873 -0.06464687 -0.61200243 0.040577073 6.670941 -3.5636983 -7.97346 -0.19206211... |
6,990 | 2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone. | -1.305216 1.0726811 -1.0807431 -2.4971998 0.04588862 -4.5780015 -1.9832639 1.6259866 -0.70681155 0.88383573 3.2752566 -3.6819448 1.0623215 3.5534482 3.1185846 -0.38068363 2.0845366 -0.08142568 -5.5360208 1.7733036 -1.3179356 -3.508216 0.30138516 -3.8964436 1.461071 -1.0310036 0.56281483 3.8538444 -1.4129854 -1.7599714 ... |
70,095 | Octadecanedioic acid is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion. | 1.0004209 2.7907248 -0.08389622 -6.226621 0.85728925 -4.977521 -0.87336576 5.929787 -4.1069508 2.4506152 2.5529358 -7.704378 0.56064785 -3.4124522 -1.9228091 -4.367905 -0.6128377 4.3475614 -7.741597 0.17918578 -4.288944 -3.7398732 -0.36521077 -12.11501 -1.5498897 7.0784564 0.9444036 6.764196 -5.3929024 -5.1393023 -0.39... |
52,921,586 | L-homocysteinyl-N(6)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine. | -1.1012862 2.6095316 0.0038400441 -6.477451 0.77536535 -7.4027653 1.2361029 4.3423705 -3.0054274 2.4407878 3.323756 -6.700836 0.5854011 -4.0747986 -1.7844387 -4.132655 -1.5871181 -0.8579122 -6.8230596 3.9917326 -6.6291428 -5.9399652 -4.4103827 -8.410981 -2.4689837 4.332523 4.1174283 3.1333947 -3.4462707 -6.1942434 -0.3... |
70,697,970 | Zorbamycin is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite. | -0.00091038365 26.233788 -3.146121 -20.833296 -0.5164152 -36.202675 -11.156094 11.83307 -3.1435044 15.029816 13.35429 -25.784922 -3.8060606 7.114056 2.7890007 -17.22033 7.841607 -7.947766 -51.045567 21.758987 -23.993061 -26.99798 -15.948848 -25.042393 -21.506996 9.132901 10.967521 21.218746 -9.264767 -24.436161 5.50562... |
86,289,419 | Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-) is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (acc... | -2.0745962 15.35994 1.8652085 -5.415054 1.1221092 -34.591976 -8.462644 4.852018 10.607941 7.1527653 12.813527 -17.681955 -6.965699 23.05367 14.739529 -3.3384502 11.990575 -6.6382585 -43.209496 19.473455 -12.578678 -23.512938 -10.348806 -15.664049 -11.19734 2.3910253 1.2742053 19.662436 -2.607989 -10.9147415 1.2425764 -... |
70,698,096 | Rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle. | 4.0403814 5.6166325 -6.0498486 -1.3480617 -3.9318867 -2.784626 -8.667625 0.6507443 0.58879954 6.846619 1.0306046 -4.1348777 1.1394774 14.644236 2.9891138 -1.8157278 5.860029 -1.6293613 -6.9285316 6.0674086 -6.5349483 -6.63475 -7.4426823 -1.1515414 -4.39736 1.8005095 -0.07543638 11.549347 -0.8447044 -4.930193 2.0363674 ... |
24,778,728 | 1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid. | 7.152771 11.049617 5.0523367 -13.965967 7.3734407 -11.462091 -5.8787622 12.185064 -10.148239 8.184567 15.612086 -16.21511 4.3662376 -2.1782184 -2.3608658 -10.360676 -2.6857057 12.654586 -23.315884 -0.19889656 -10.529806 -9.160105 -0.24163753 -24.4349 -9.182539 15.986194 -0.65563035 21.041395 -13.172819 -14.251988 1.035... |
72,193,803 | (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a ... | 11.218929 25.950357 7.895741 -12.990087 5.940947 -27.889856 -9.241765 17.300905 -3.7259016 19.51627 27.226639 -19.516687 1.5449557 7.916197 6.8751307 -13.353853 8.166757 5.1645575 -40.019257 13.150269 -22.445034 -19.332752 -16.687372 -25.030617 -21.016504 12.591774 5.9646816 26.956497 -12.781296 -19.858692 -0.5430783 -... |
90,657,759 | Protodeoxyviolaceinate is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid. | -3.939338 7.100305 -2.61259 -0.43086076 2.1759713 -9.294395 -6.7041144 3.4262471 -3.3490734 -0.36924845 2.9021087 -3.7935765 3.29385 8.708989 5.535004 -2.2271264 3.5035193 4.487614 -9.225246 6.5974817 -5.708066 -2.3477108 0.6566421 -7.467449 -0.18566933 -2.287768 -1.771772 6.9027886 -3.5248709 -5.23282 -5.283323 -1.787... |
139,036,275 | 6-chloropyridine-2,3,5-triol is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. | -1.5698341 1.9961735 -1.835841 -0.8014769 0.4098758 -2.9299521 -1.4066519 1.1768148 1.3970829 -1.4892958 2.7772117 -3.1617236 0.9072079 5.535039 2.1934485 1.2352718 2.0294943 0.68620706 -6.921195 2.4070103 -2.3572397 -3.6202471 0.90960014 -2.702595 0.42496628 -0.8477717 -0.071484186 3.5287051 -0.45618042 -1.0355976 -0.... |
12,432,070 | 2,4,5-trinitrobenzenesulfonic acid is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound. | 2.1560352 8.960867 0.17762128 -2.8684835 1.5245776 -12.187009 -6.407638 4.7281466 1.2786998 3.6627402 11.584347 -7.9863753 -0.9327888 3.4835763 3.9814677 -2.084488 -2.923738 -0.53479064 -7.9991865 4.9901876 -9.108171 -7.9357204 -0.4439299 -4.837516 -4.8967137 -0.7112333 -0.8453507 3.671699 -4.3112235 -3.6312854 -5.4101... |
1,812 | 5-deoxyglyasperin F is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. ... | -1.0953313 2.6622016 -4.076776 -1.5522715 -0.87527925 -7.2820344 -6.2486544 2.7010922 -0.7203381 3.906302 7.0922046 -8.365494 0.24621727 11.707258 7.4052587 -1.1967827 7.0434594 1.5699092 -11.861114 3.1450233 -3.1261702 -8.330135 -2.2400935 -3.5078032 1.0499908 0.48021927 -1.9183409 10.776418 -0.3521191 -4.542789 1.509... |
3,080,560 | 7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It... | 5.3517675 7.0325694 -3.763815 -2.5662918 -5.1317945 -7.4751835 -3.9484541 0.7049617 2.6639996 8.10398 4.943302 -7.125126 -2.185907 10.315208 0.12131075 -0.17449099 11.469102 -2.1491532 -11.400309 6.6314087 -7.255823 -10.152028 -7.981344 -2.3755033 -8.36628 2.0103168 2.3289814 15.42519 -1.8728564 -7.070116 0.2491414 0.8... |
52,940,144 | 22-oxodocosanoate is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid. | 2.228998 3.1549995 1.4483159 -7.354838 0.9689001 -5.260995 -1.8423434 7.430543 -5.866826 4.468296 5.249057 -8.109741 1.2714078 -3.738993 -2.6248238 -5.391631 -1.5112151 6.6049933 -8.740664 -1.3313246 -5.9807634 -3.928519 -1.1581104 -14.1041565 -2.5396426 9.449285 1.3312871 9.386805 -5.724748 -5.4257216 -0.31912872 -6.2... |
13,174 | Sec-butyl butyrate is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol. | 0.48233137 1.6984657 0.57342446 -2.399764 -0.93983185 -1.8946099 -2.1866093 0.7727357 -2.2155485 0.78022146 3.2806463 -3.8506083 1.1492738 0.05862558 -0.92206 -1.593622 0.335961 -0.31587726 -4.108026 0.46994188 -2.28063 -1.404049 1.3065052 -2.751707 -1.092453 -0.112293676 -0.117480114 3.8140032 -1.8980281 -3.3195324 0.... |
6,918,554 | Indacaterol is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodil... | -0.04776326 7.5865755 -3.1204052 -3.8617399 0.1934481 -5.4775267 -8.026151 4.971047 -3.190809 2.145688 6.940045 -8.6170435 2.4172385 12.352346 4.6964865 -1.6455458 4.993438 2.2322404 -13.289176 5.686733 -8.035286 -5.972701 -1.6983767 -8.646394 -0.34260583 1.742003 0.8157696 10.959963 -4.361049 -3.953145 1.1085343 -3.02... |
42,626,443 | Cob(II)yrinic acid is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-cor... | 3.636126 13.001238 -11.723027 -11.7402725 -8.369226 -7.6030703 -8.291414 10.364613 -0.8605793 12.800897 8.161332 -26.933512 -0.46701133 14.891341 4.067752 -14.748236 19.268412 -1.1169525 -25.201466 2.6442235 0.1723549 -21.561523 -9.4363785 -9.682474 -9.595741 14.113678 1.4745452 21.641245 -8.804923 -23.894869 -5.313341... |
624,123 | 1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3... | 1.6691546 6.2383842 -1.7476337 -4.006131 -1.2646198 -7.5570607 -4.0580225 4.2862973 0.7422389 1.9522969 7.391673 -7.8324766 0.2052152 7.13959 1.1971645 -1.5964885 4.4690566 1.5863019 -6.9806805 6.076671 -6.5936337 -5.7372546 -3.8513484 -5.0412283 -0.56530565 -0.77847683 -0.27088034 7.674038 -2.8180277 -3.4145162 -1.561... |
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