CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
364 | 3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It... | -0.3141046 1.8851784 -1.3085264 -1.2367711 0.52143043 -2.948771 -0.6427984 1.7426125 -1.0093662 0.11451355 0.6830966 -3.255474 -0.50875664 -0.48852044 -1.8774278 -0.4248071 -0.72603106 -0.7696471 -4.4689445 1.8780109 -1.8824015 -2.5772429 -1.5838175 -2.0806854 -0.5566487 1.0517638 -0.27182877 0.36757195 -0.8549753 -2.1... |
5,460,967 | D-cysteinate(2-) is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-). | 0.1799778 0.76955044 -0.120447785 -0.8636469 -1.9118412 -1.8446788 1.0373839 1.3731322 -0.8687449 0.9718144 2.067025 -2.4989195 0.5488482 -1.6052424 -1.4193821 -2.0771286 -2.1711638 -0.8075305 -2.3644743 1.6407597 -3.4144773 -2.229259 -2.288843 -1.7490041 -1.2049987 1.5068059 -0.15699445 -0.46391955 -0.07313718 -3.0281... |
53,239,766 | Soyasapogenol A 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide. | 6.8571987 8.257738 2.3200068 -4.542527 -6.829286 -13.289741 -3.374763 -1.9507513 10.389217 12.298982 11.5848055 -11.501589 -9.0810585 18.255566 7.4356766 -1.0950788 19.65384 -8.064142 -21.465694 10.338864 -7.5191216 -24.119528 -14.775265 -0.23177212 -15.600275 6.944726 0.48761752 20.589909 0.6780987 -12.022747 3.345249... |
101,988 | 16-estratetraen-3-ol is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane. | 3.4382925 3.7588606 -1.6410317 -1.225284 -1.165302 -5.119598 -6.8630953 0.2619465 -0.44585133 5.267186 5.0533004 -4.413698 0.23641631 9.664305 4.450122 1.5827196 6.38558 0.20267513 -5.6625824 5.0251093 -5.1406507 -5.1597376 -4.740195 -3.383273 -2.3105586 2.355629 -0.34736732 9.913921 -0.5305977 -2.9224198 0.9897262 0.0... |
6,246,154 | 9(10)-EpOME is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-). | 2.446113 4.008526 1.0234048 -3.4760046 0.74311674 -4.745063 -2.1490679 3.9985962 -3.3473814 4.1724834 4.379301 -6.8975763 0.5867586 -0.54910517 -0.057352737 -4.3904214 1.2130733 3.3004215 -9.686317 1.0336355 -2.8734043 -4.1721644 -1.9141321 -9.135692 -3.2327328 6.246137 0.81567943 8.131387 -3.663061 -5.7044697 0.359023... |
72,551,465 | (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA. | 12.873926 27.49673 8.714151 -15.027951 5.058958 -28.855137 -11.912378 16.988192 -7.3558655 21.727139 33.068462 -20.202456 4.7168307 8.500576 8.051553 -14.703492 9.942499 8.24659 -42.837463 13.530892 -21.251993 -17.948233 -16.260492 -27.879826 -23.030207 15.276651 6.46063 30.760237 -14.176016 -20.889828 -0.41814843 -8.8... |
70,678,853 | Lorcaserin hydrochloride hemihydrate is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride. | -0.20159456 6.8766026 -5.971589 0.38670495 -1.5120493 -3.0968218 -9.858606 -1.1528856 -3.4716606 0.59331787 6.035672 -5.562332 -1.310398 11.962248 2.021125 5.4286895 7.375893 2.1755748 -10.746531 7.8471828 -8.975319 -2.1524909 -1.3279666 -6.512794 -1.0614246 3.9799833 -3.9666214 10.270479 -0.23796123 -2.5393724 0.15929... |
11,389,353 | Thionitrous acid is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity. | -0.4812835 -0.29190242 -1.2355967 0.40178013 -1.4489905 0.15263061 0.746848 0.28918916 -1.2552103 1.2969797 0.734717 -1.0170106 0.89486325 -0.65272176 0.42589304 -0.6314705 0.0059674084 -0.7969689 -1.6301187 1.1878128 -1.2558587 -0.0077988915 -0.8240173 -0.49967587 -0.9109763 0.07792712 -0.47707996 0.31707406 -0.254835... |
135,538 | 4-(hydroxymethyl)phenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines. | -1.3189704 3.015665 -0.4993276 -2.5454063 1.9295628 -3.231773 -3.5092196 1.8795729 -2.6149616 1.7909796 2.215405 -2.8495073 0.6468702 2.3951979 1.3292228 -1.3113701 0.86449933 -0.06061744 -3.9851038 1.9580693 -2.6553729 -1.3299408 -0.9686202 -3.8018045 0.5401909 0.16872965 0.28822714 3.064818 -1.4196391 -2.2651937 -0.0... |
71,728,423 | (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid... | 3.4278533 7.4772353 1.9327917 -4.921636 -2.444569 -7.1448565 -5.150259 2.7266393 -6.189342 6.2565846 8.806274 -5.4327106 2.2758253 1.757072 0.8869463 -4.4246535 3.3375816 4.215788 -12.335016 2.959921 -3.3974357 -4.6167364 -2.6425512 -9.1458435 -5.2079597 6.4783535 2.5169458 10.996256 -3.6038125 -6.561345 0.006134361 -6... |
56,600,676 | Lobophytumin F is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone. | 2.7854197 4.420557 -2.1341445 -2.178476 -3.3563478 -4.4233236 -3.2220802 -0.55271244 -1.5105101 6.372971 3.6266341 -7.3668675 -1.0293815 6.939307 -0.54411966 1.0857573 6.3347797 -3.0700502 -7.3655696 4.26177 -7.0967603 -6.551604 -5.7846756 -2.6807272 -6.0811973 0.9854519 1.4068824 12.938099 -0.32579133 -3.7189875 2.058... |
3,081,372 | Angiotensin I is a ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin convertin... | -3.0475678 18.786926 -1.7090193 -30.987823 0.9976995 -36.647213 -16.244806 11.372945 -20.494682 4.948415 19.479746 -31.837677 6.2725773 0.6299562 -0.35383415 -13.357417 -0.791036 -0.3154453 -31.15544 17.787512 -31.175344 -11.829661 -11.833054 -26.214582 -11.898319 4.830483 11.855242 21.993275 -17.838675 -22.939442 2.57... |
16,218,971 | N-(alpha-L-aspartyl)-2-naphthylamine is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic ... | -2.0814922 4.165283 -2.001511 -4.28971 1.4180018 -7.7347903 -3.8995693 3.8600621 -4.753627 1.7448937 3.6155062 -5.6357512 1.2933939 1.1483808 1.6898999 -2.655988 0.8772413 0.18243995 -8.096249 4.2958055 -5.472939 -3.1408167 0.6128002 -5.7810364 1.1224117 -0.06631276 -0.12883031 4.4906735 -3.1606755 -6.0361013 -1.226411... |
21,123,756 | Androsterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate. | 6.697135 4.1048517 -2.1372414 -1.5580692 -3.1987011 -6.7226677 -5.654761 -0.29063344 3.205009 7.7496276 8.718616 -5.2373676 -2.6648045 10.900642 2.8336017 -0.6197736 9.654529 -2.0164733 -9.457592 7.948153 -7.93729 -7.2951927 -7.855602 -0.80627775 -8.232589 -0.041013643 0.0407795 14.542375 -2.7553384 -4.0540366 -0.07597... |
52,921,883 | Eoxin A4 is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is... | 6.0037146 7.9734344 1.2197356 -4.6327558 -0.49581897 -6.350452 -5.6764603 3.5351381 -7.5790896 6.8556757 9.53839 -6.5144987 3.7439363 2.7526934 1.8748965 -5.906621 5.855107 4.4020123 -14.010102 3.7352712 -1.7396853 -5.3986897 -2.5843124 -8.45927 -6.252976 4.605776 4.3071475 10.587449 -4.14073 -7.535569 -0.29114786 -3.1... |
6,857,410 | UDP-D-galactose is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-). | 0.35320926 13.875584 2.0270262 1.8830769 2.7273223 -23.048094 2.0112846 6.1798344 14.147649 3.3052034 2.7447495 -8.743876 -7.4868603 14.120913 3.4649024 -3.0938225 6.19514 -3.4386656 -27.22778 14.18016 -9.437588 -14.069445 -13.450329 -5.5256386 -11.024449 0.8831812 -0.48638666 8.556777 -1.1266989 -8.073742 -0.045280382... |
7,408,102 | Glycyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide. | 1.4093859 5.8803496 -2.0013106 -5.425482 1.3950208 -8.081443 -6.840299 4.0222073 -5.5296946 2.7612534 5.2342567 -5.855092 0.1363168 1.564486 0.95653576 -1.7988429 4.4226837 1.4547331 -5.669589 4.9209137 -5.7310286 -0.8880877 -3.7104366 -6.596291 0.105516754 0.3744659 0.73440754 7.7937818 -3.024261 -5.0203643 0.04018254... |
70,698,043 | Platensimycin B4 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, a... | 2.6233208 8.552127 0.40451288 -5.9246907 -2.9557934 -15.936213 -4.8960657 2.3549109 7.2925444 7.2748466 8.078164 -8.497129 -4.688901 11.33122 6.498718 -4.177968 14.940491 -3.016089 -25.016903 9.891335 -5.378089 -19.868818 -8.837992 -4.855915 -6.830648 2.1058717 2.2783146 13.869988 -1.6469619 -10.735948 1.5304729 -4.616... |
70,678,824 | Beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. | -3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.... |
71,260 | Flurithromycin is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an a... | -2.8279803 7.0700555 -4.0902786 -1.1804221 -7.922511 -12.118036 1.4489554 -2.7820442 9.692428 10.327454 8.388226 -6.8161654 -11.145122 19.723036 7.6946273 -1.2772311 18.4983 -8.467098 -34.10085 12.837504 -7.4460354 -26.35106 -12.884062 2.5665648 -13.537826 4.3890667 -2.7125564 15.4683485 5.364561 -16.855124 8.041752 -3... |
34,870 | Amineptine is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns ov... | 0.17132898 6.8759513 -2.3588362 -3.3878603 1.0572915 -6.247007 -6.092214 4.225894 -5.4804053 3.5679832 5.0112724 -5.681372 1.048661 4.8159547 3.003061 -2.2342167 2.837255 2.3581405 -7.4292073 4.755152 -6.4528956 -1.379033 -1.9042176 -9.632958 0.37292004 3.7456574 -0.35094273 9.216271 -2.2636893 -4.7972097 -0.87267554 -... |
5,280,681 | 3',4',5,7-tetrahydroxy-3-methoxyflavone is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin... | -3.3006167 1.5781891 -1.9549514 -2.7503507 0.50603133 -8.747292 -4.8220706 2.4496293 0.6582148 0.6167363 8.790047 -9.718611 0.05651641 14.051033 8.72501 0.31267783 6.5102043 -0.24527395 -13.20362 6.1813498 -3.795714 -7.013815 0.88532186 -5.920724 2.4801207 -1.3349462 -1.1530986 8.558038 -3.038998 -1.7188153 -0.05129596... |
40,579,074 | (25S)-cholestenoate is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid. | 6.86088 5.1409593 -1.619805 -5.1149554 -5.3595243 -9.341886 -6.061419 0.43202266 0.98080343 10.189929 6.7798753 -8.954193 -1.4482579 9.7699375 1.6188941 0.33766413 6.963789 -3.4143097 -8.326354 6.670423 -11.309202 -10.143333 -11.054693 -4.345089 -10.4024 4.501244 2.201015 17.14896 -2.0974514 -7.661488 0.8219169 0.63863... |
56,927,742 | Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide... | -3.3782043 9.003949 5.365927 -0.33170968 1.1108854 -25.42624 2.8154416 -0.8481963 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263463 7.2272925 2.163887 -7.9391375 2.6807625 -2.015... |
154,083 | 2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines. | -6.1735883 -3.2505841 -3.0294871 -2.3538802 -0.027700052 -5.5098243 -2.1897578 6.078291 -1.8104668 0.73157823 -0.16185305 -6.7289944 -0.6279524 10.486021 5.6778355 1.9669379 3.911583 -1.3407482 -13.556494 2.5359116 -8.365537 -0.12112425 0.7713545 -7.7520294 0.4403226 -0.17353542 -5.6752553 8.928629 1.177713 0.7158186 0... |
12,361,160 | Methyl 1-methyl-5-oxo-L-prolinate is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester. | 0.4180595 1.610454 -1.9194118 -0.91304886 -2.4166355 -3.7121973 -1.7860494 -1.1916912 0.63096535 0.23865615 1.7771099 -3.171593 -0.42754066 3.7934227 -1.4894837 -0.013421254 4.018334 0.7357373 -2.4756122 3.5029478 -1.3342814 0.10463725 -1.9166924 -1.4013462 -1.8268908 -1.6953356 -0.15046084 4.7154007 -0.6862332 -1.5941... |
90,657,256 | 3-acetamido-4-hydroxybenzoate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid. | -1.7118841 2.9529204 -1.850931 -3.0351305 -0.74493295 -5.4141264 -2.1103718 2.513536 -0.65204734 1.3897021 3.2510118 -3.6441488 0.43810788 1.2639658 2.0923758 -1.5723643 2.032626 -1.046123 -4.9292903 2.916631 -2.662519 -4.578022 -0.59424305 -4.4550953 0.3817563 -0.91598845 1.0428054 3.4618511 -1.7228162 -4.4468327 -0.7... |
49,803,605 | (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of ... | -0.12812479 1.8198155 -1.1418787 -3.7696521 0.9039672 -4.2760267 -2.8919992 2.036012 -1.236999 0.018870346 5.8911295 -6.2062507 1.3570932 3.5645325 2.7625132 -0.107550845 4.170026 1.3466438 -9.250349 2.1953762 -3.0665834 -5.896774 2.0590453 -5.97156 1.7794752 0.5466357 0.7674458 6.8476796 -2.2921646 -2.5613904 -0.67117... |
12,942,934 | 2-hydroxy-ATP is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP. | 2.7055738 15.625714 -0.6375981 1.0750551 4.2548857 -17.826149 -0.008143485 9.855005 10.409272 4.627485 6.5569105 -10.728506 -4.3394127 13.81007 3.097202 -3.7677922 4.758246 -0.8046761 -23.640347 11.242892 -10.153845 -10.539952 -14.333104 -3.8333828 -11.5475645 1.3449564 -2.819618 8.0403 -1.4348626 -7.150938 0.402465 3.... |
40,490,655 | (8S,9R)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-). | 3.8937473 5.899043 2.3456004 -4.2818656 -1.5249449 -5.969656 -4.305078 2.6186442 -6.061893 7.1553607 9.350856 -5.5824523 2.6390762 0.8024182 1.1677932 -4.9086685 3.5757422 4.4038515 -10.853439 2.0786593 -2.3210547 -3.6370795 -2.3725898 -8.908538 -4.672065 6.3614097 1.9197013 10.785773 -3.1763895 -6.336858 -0.5506196 -5... |
135,544,496 | 3-amino-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'. | 0.31869048 4.7430544 -5.172847 -1.2047927 0.8563295 -3.3242733 -5.9006433 1.5422465 -4.869591 3.4689531 4.0610533 -7.0774627 2.6547437 7.15712 4.4223294 -2.3285635 1.82163 0.51927835 -7.8057046 3.1925614 -3.588485 -1.2897555 0.14638276 -3.6693234 -0.4440793 0.4908087 -3.0359662 3.8391821 -2.112718 -4.7438693 -1.5188147... |
5,330,286 | Palbociclib is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast can... | 3.3620584 10.371263 -6.3937573 -6.0519667 -1.1904916 -2.5952058 -11.670408 6.3853025 -1.5512006 3.4148383 8.373993 -9.785094 -0.6062882 15.594846 1.4722714 -1.3158528 9.251155 2.0267928 -11.14681 6.031101 -8.956672 0.3181364 -7.3987126 -8.336633 -4.1329584 -2.115924 1.3461847 13.719525 -4.0623302 -3.4969966 2.404873 2.... |
26,213,315 | (S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It h... | -0.59744394 3.159587 -4.6656485 -5.014491 -3.6494155 -9.26632 -4.703642 2.2709782 -0.6620185 4.333768 9.659313 -8.981112 3.6723733 14.356105 8.689412 -1.5266168 9.482892 -1.3471062 -16.152903 0.3202614 -1.1768312 -10.723523 -2.024564 -9.444896 -0.19049525 -2.41352 3.2052033 15.958053 -3.9037101 -1.8028696 -1.1728799 -1... |
10,947,895 | N-methylparoxetine is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles... | 0.3067364 5.010274 -2.839089 -2.3085542 3.035731 -7.697827 -9.742558 2.7085505 -3.627413 1.9656082 5.79734 -8.182486 -2.0007844 11.511105 2.8317878 -0.39296138 4.781638 1.3867552 -9.264771 6.978504 -5.4262342 -3.0990078 -6.1712675 -7.2159033 -1.8763022 0.20694926 -1.7400997 10.525962 -0.38234386 -2.560524 3.207648 -1.9... |
9,935,516 | Perfluoro-4-methylquinolizidine is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine. | 0.7271756 12.203822 -5.71901 5.292234 1.9333246 -1.7205807 -14.04688 -9.076854 0.45910326 7.1982627 14.78227 -4.4482923 -11.843099 20.078022 -8.636085 3.3763623 22.343962 -11.93588 -17.862152 15.4723015 -19.351683 -8.701397 4.8391924 6.637638 -15.738637 1.3334429 1.9284723 -4.7985177 15.749847 -5.144447 -9.053627 8.787... |
92,776 | Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enanti... | 0.91184354 1.6424086 -2.791864 -2.7599187 -3.2102673 -2.6171591 -4.497053 1.5418785 -0.8638485 6.1680503 1.5556706 -3.516551 1.7818176 6.4912424 3.4207714 -1.6771253 1.5873835 -1.8877393 -5.6844997 0.30617622 -3.1755733 -4.7934546 -4.329924 -3.0600047 -2.3060005 0.5783737 1.055739 8.692702 -1.3525597 -4.3318815 -0.0279... |
91,885,989 | CHZ868 is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC ... | -2.4873126 8.126271 -4.834141 -5.882542 3.933086 -8.2550955 -10.645324 5.8598003 -2.3572521 2.331649 8.595614 -10.597588 0.5846552 13.781072 3.9965994 -4.419696 4.860737 -1.3484259 -14.371055 7.730005 -8.983939 -4.296343 -2.2764382 -8.44013 -2.4809394 -1.765092 1.9724892 8.5685425 -1.3680372 -5.986082 1.8831925 1.11285... |
68,575 | 17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestra... | 3.0693908 5.6157165 -1.8095359 -0.875932 -2.0793993 -7.788127 -8.347895 -1.293941 0.6929498 6.8700447 8.313654 -6.3544207 -0.6470566 11.033985 4.3311224 -0.686452 7.2099924 -0.33917576 -11.327136 7.357788 -6.0639973 -4.637815 -7.1338544 -4.1161985 -5.191454 1.508588 -1.6493821 13.721008 -4.108506 -4.6870694 0.07490599 ... |
134,692,077 | Ganglioside GM2 (18:0) methylamide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0). | -0.8628502 21.0164 10.754715 -17.433693 1.307524 -40.885475 -3.2355175 8.380604 6.373457 13.165146 14.024134 -20.478485 -11.58038 0.9880378 4.6968226 -9.997536 7.015246 -5.4828877 -55.06001 19.44082 -20.852571 -35.71361 -20.103016 -31.5749 -18.228655 17.648167 10.248439 25.3654 -8.198252 -22.896698 8.729565 -16.619164 ... |
71,296,223 | 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[... | 6.6605134 14.013368 6.019223 -13.743132 3.0249443 -12.59159 -6.2357316 11.687304 -7.974909 7.707821 14.457917 -14.00208 2.5389895 -5.5075297 -2.744757 -8.132009 -0.5125262 11.415814 -20.606113 0.88052255 -11.512706 -7.4081645 -0.40218735 -23.156054 -7.7836223 12.362521 0.73385155 17.462461 -12.19387 -12.333692 1.683103... |
93,516 | Tebupirimfos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol. | 1.9006078 4.509221 1.0796252 -3.2884266 -0.25067025 -1.7264395 -3.3311043 3.1502836 0.45768052 2.9411473 8.751507 -5.8127866 3.6402066 9.186942 2.6091583 -2.267004 3.3920593 -0.92731416 -11.132243 4.643399 -6.329044 -1.0903083 -1.8934226 -5.3258433 -7.2703285 -2.6012049 -0.24014783 9.230613 -4.27929 -3.8519201 2.205599... |
67,249 | Pelargonidin chloride is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin. | -2.066693 2.9332476 -1.4983717 -3.9220853 2.1686287 -8.521428 -5.88154 2.2923114 -3.2154098 0.85277706 7.8953185 -8.639436 1.473343 12.352383 8.909622 0.66457546 4.8642936 0.7725327 -11.95298 4.804978 -3.7658167 -6.203903 2.6295564 -6.9884677 3.8060987 -0.06001015 -1.2184361 7.5139923 -2.8790154 -1.744175 -0.7510813 -1... |
6,999,105 | Benzydamine(1+) is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and a... | -1.3541242 5.324226 -2.583214 -3.7507722 3.3576424 -3.7024355 -8.811631 4.599178 -5.136633 3.8511958 5.7848973 -5.340826 -0.53910106 7.680005 3.302379 -4.0089426 2.7062733 2.0911756 -9.819691 3.4740849 -4.413495 0.91008955 -2.5827029 -6.684953 -0.15696737 0.45830843 -2.0442905 7.427648 -2.995575 -5.9224086 -0.6419887 -... |
121,232,674 | N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a f... | 4.3427057 9.067169 1.9024874 -8.184656 -1.2237704 -8.285697 -5.2866697 4.501764 -9.927227 8.5796385 12.265463 -8.090351 5.7941713 1.1584172 2.4255283 -6.238898 5.51846 5.9795966 -14.949282 4.6800866 -4.730579 -5.6065536 -1.6815145 -13.447832 -6.024042 8.203251 6.035803 14.580179 -7.777214 -8.87806 -2.2923036 -6.4760275... |
72,378 | Lycorine is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial,... | 0.10245964 4.825568 -2.4650526 0.30403695 -0.9966706 -7.779945 -7.135027 0.63501674 2.5404778 2.8066068 2.6769648 -6.442268 -3.0930834 12.099286 4.0338383 2.2741125 6.0148873 0.6114873 -8.097018 6.9464693 -3.6286967 -4.5429015 -6.9565573 -3.8981886 -2.5635293 1.4343445 -1.7955489 9.555969 0.7292688 -1.1761872 3.4761467... |
16,742,799 | Alismorientol A is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alc... | 1.7899699 3.0180771 -0.85559654 -2.6763217 -5.4145517 -3.3296814 -1.123889 -2.1129498 2.3342428 5.0554566 5.603569 -4.954944 -2.0076418 7.164905 2.0182915 0.19878443 7.381289 -3.2766428 -9.429428 3.395358 -3.3029003 -8.279937 -6.0938544 1.6784965 -6.5950913 0.6643013 -0.5027678 8.75229 0.5429705 -5.7449675 2.036728 -0.... |
100,714 | Aminomalonic acid is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-). | -0.7642477 2.070512 -1.3033031 -1.3052542 -1.4761554 -3.5886538 0.5632159 1.4449552 -0.8168108 0.14611056 0.9602912 -3.0465958 0.071169406 -0.6836389 -0.99772686 -0.7539201 -0.19105977 -0.4819329 -4.125183 2.247771 -1.8985064 -2.92904 -0.83408123 -2.4200575 -0.9950301 0.32898122 0.26292884 0.26429987 -1.054534 -2.45428... |
6,452,491 | Ascofuranol is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fu... | 1.7184597 4.0477867 -4.0882673 -5.202156 -5.0829344 -3.495447 -4.752726 2.8918166 0.19886251 4.0568 9.407652 -6.972535 2.2346275 12.13828 5.4171367 -3.8945 12.323893 -0.86136353 -16.590172 0.27579433 -1.7931144 -10.748254 -2.0925686 -6.060395 -4.594649 -0.8031709 2.8119996 16.869715 -3.5223415 -4.5846777 -1.0598944 -1.... |
6,436,907 | Cholesteryl linolenate is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid. | 9.292395 10.548759 -1.1666377 -9.578403 -5.7806 -10.4657 -11.299503 1.0714457 -6.7793336 14.815148 15.294758 -13.421615 2.4550583 11.121086 2.702865 -2.2447605 10.778076 1.8797679 -16.667192 7.569423 -10.801151 -8.988144 -8.820626 -10.73355 -14.20921 7.864844 2.4205577 26.902205 -6.326593 -11.030944 2.541274 -2.7843316... |
69,442 | 2,4,6-trinitroxylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene. | 4.5771255 9.062138 -0.10746741 -3.677684 -0.43635184 -6.7784057 -5.31351 5.093102 1.7735707 2.2757406 9.828305 -6.8606253 1.2995276 5.930222 1.9464717 -1.9843379 -0.706429 -1.006566 -6.371507 3.7042809 -5.990657 -7.2882385 -0.6169777 -4.4850664 -5.4030724 -0.42783943 -0.55500245 4.644458 -3.0533345 -3.8437583 -3.597410... |
52,921,672 | 6-(O-phosphocholine)oxyhexanoate is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholi... | 2.2878687 3.700129 0.88575166 -2.3965588 4.149832 -4.8961205 0.41289353 3.3961926 -0.8870317 2.659306 4.523923 -4.627862 0.40314367 3.9513252 0.06905642 -4.047841 -0.7480688 1.1640481 -9.554171 2.944074 -3.6970403 -6.3469777 -3.722697 -4.8092556 -5.122345 4.669472 -0.30336556 7.2706857 -2.8855684 -5.9189615 -1.8533036 ... |
102,544 | Thyronine is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid. | -2.0502374 4.6413336 -1.5829879 -4.525382 2.3322504 -8.36246 -4.107912 3.8915555 -4.632469 0.72414804 5.419846 -7.589631 2.1357868 5.4968333 2.6092656 -1.5134413 -0.23128924 0.49902973 -9.542131 4.7523355 -5.9650927 -3.6084075 -0.7905507 -7.923778 0.77934885 0.054580078 -0.76852876 5.5609107 -3.7993648 -3.6875017 -0.25... |
17,525 | Hexyl butyrate is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol. | 1.9389186 2.6704757 1.0239604 -2.7006183 0.6702137 -1.2399672 -2.3017578 2.1460729 -2.8714883 1.9768177 3.1802542 -3.5602825 1.0976158 -1.4056716 -1.1976026 -2.4429708 0.76634777 1.7549014 -4.312543 -0.40774876 -2.1818798 -1.6444192 1.0867419 -4.6890764 -1.0784945 1.3609437 -0.001240354 3.6183693 -3.0324626 -3.4840736 ... |
11,332,763 | (5-pyridin-3-ylfuran-2-yl)methanamine is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines. | -1.9450501 3.2038178 -1.3722444 -1.8429563 3.027375 -3.5320222 -6.355929 3.6663575 -2.612868 1.8010428 2.9374115 -4.0946417 0.47931498 4.833665 2.3588116 -1.8591112 0.16844597 0.8905644 -6.37702 2.3001018 -3.4511724 -1.0595287 -1.0659677 -3.2789452 0.35246065 0.33881167 -2.3705816 3.6545725 -2.4279048 -2.9743776 -0.205... |
2,739,012 | N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylthio)isothiazole-4-carboxamide is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluor... | -0.30895495 5.4565206 -4.6047 -4.7486525 3.239758 -3.9410398 -6.4328866 1.4348204 -4.783061 0.93090284 6.4260163 -5.451517 1.7922069 4.8415556 2.6955018 -2.0309613 3.553627 -2.0314355 -10.509068 7.7840414 -6.6881576 -4.6677833 -1.577243 -7.7868257 -2.0101314 1.7851179 2.0711966 5.6175995 -1.3522108 -6.4125724 -1.017401... |
8,400 | Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone. | -1.9151661 5.665852 -0.8424654 -2.8813186 -0.13962804 -6.8975534 -6.2926764 2.4607868 -5.840471 2.4766512 4.115322 -3.1029375 0.44103634 2.3961437 2.6692088 -1.8230693 0.697497 0.54133964 -5.955864 3.2170796 -4.109543 -0.35926032 0.52274173 -4.7011337 0.46222886 -1.3537109 -0.9440768 4.551713 -1.0313991 -4.6561046 -2.0... |
21,125,049 | D-fructofuranose 1,6-bisphosphate(4-) is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate. | 4.991775 8.930058 4.279255 -1.6471906 -0.43847054 -11.222855 -0.20900309 4.405024 5.6551313 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015963 -8.8609085 -1.3801169 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.91426... |
25,200,369 | (+)-epitaxifolin(1-) is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin. | -2.5823798 4.4431176 -2.5255003 -2.4994485 0.16491988 -9.128071 -3.7695844 2.1673265 0.31812787 1.8413798 6.017171 -7.9259257 0.40545648 10.101787 6.144748 0.651373 4.760101 -0.45690972 -11.950484 4.248146 -3.2783794 -7.9403124 0.129399 -5.1812468 0.60140944 1.0817423 0.80107594 7.771331 -1.4076827 -2.3733377 -0.015447... |
42,626,467 | Copper-63 is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2. | 0.0010226461 0.06717984 -0.043098755 -0.024398204 0.06772841 -0.10795188 -0.16437744 -0.013704741 -0.044220023 0.08949498 0.15810196 -0.09263139 -0.048949786 0.14418498 0.15748604 -0.0642872 0.111124486 -0.01960084 -0.22785664 0.084295556 -0.072284065 -0.027439635 0.04564515 -0.010832312 0.013660373 -0.06915241 -0.0376... |
16,723,679 | Michaolide K 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 secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol. | 5.1789722 8.228143 -5.139403 -2.2730553 -6.8846025 -6.855335 -8.736868 1.0124867 5.3387713 9.282923 4.7102704 -3.2323318 0.7649222 16.00705 3.168243 -1.5704896 11.857768 -4.494643 -13.765751 7.1723533 -3.1889215 -12.925963 -10.994366 -1.2793404 -8.363546 -0.8252367 2.1094694 14.983434 0.8459184 -6.5160484 2.513285 -3.1... |
86,289,112 | Carminomycin(1+) is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin. | 1.1438844 8.545167 -3.2411826 -5.259323 -5.0740724 -12.56152 -2.6897748 0.30340207 4.11538 3.8101833 9.889614 -8.188133 -3.7518163 14.215967 6.4423585 0.9567962 11.939552 0.453255 -20.255007 8.325946 -3.8185215 -13.948226 -4.1626816 -4.1343617 -1.6775029 -1.1699976 0.39645517 14.181535 -0.6694315 -5.2543793 0.8679275 -... |
7,150 | Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester. | -0.6488421 3.3118734 -0.9060508 -1.8997301 -0.56569004 -4.376157 -3.5816479 0.6198995 -2.252815 1.3310543 2.720593 -1.5027778 0.61555505 2.3440049 1.5495358 -1.0916835 1.8576306 0.47810075 -3.7821016 2.492748 -1.1816062 0.057485953 0.700589 -2.5082726 -0.18948059 -2.0333989 -1.1149346 2.9278505 -0.4460717 -2.7641082 -0... |
53,239,735 | Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequ... | -0.909021 23.081858 4.7376933 -40.601963 2.3780038 -47.669052 -6.5297594 19.692327 -14.039342 6.9364433 17.476025 -33.248672 -1.6192555 -14.187574 -6.4413466 -21.533026 3.6018114 -5.0267925 -40.225323 24.258968 -35.845654 -32.18115 -21.016464 -39.001286 -16.641237 15.785599 26.416985 22.993208 -18.013744 -32.915222 3.0... |
439,378 | N(5)-ethyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion. | 0.048559725 2.0417337 -0.8216806 -3.8226266 0.37854332 -2.6566734 -0.29994178 3.1811075 -2.4665697 1.1471592 2.2237651 -4.2977104 0.6481874 -2.0010376 -1.2760742 -3.0823774 -0.16529617 -0.5141318 -4.9497952 2.5909634 -3.7269652 -4.402586 -1.640976 -4.302304 -0.97611785 2.402 1.8703388 0.92926115 -2.5023084 -4.569149 -0... |
117,965 | Levobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enanti... | 6.0944834 6.467623 -2.5979955 -5.747897 -0.29271838 -0.6196736 -6.0097218 4.1631675 -4.649894 2.5060387 6.543039 -6.8907933 0.2925034 5.684181 -0.24182658 -2.4545863 6.6543493 0.8490613 -5.5561686 3.6824641 -3.3502944 -1.3182404 -4.310893 -4.787657 -1.0280225 1.20337 1.6129605 8.089863 -2.8671818 -5.7124586 2.2080767 0... |
6,432,767 | C3-oxacyanine is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation. | 3.7284098 8.48667 -1.3587974 -3.3650846 2.8590958 -6.3043337 -11.822847 4.1345797 -8.5214405 4.82226 11.474662 -8.609795 1.3951733 12.319867 6.7890325 -6.359708 5.0868263 3.3766692 -10.593276 4.6029515 -3.815268 -2.236901 -2.3297846 -5.5098534 -0.542085 0.52997077 -1.2961591 9.330655 -2.2849748 -9.091439 -0.97929204 -3... |
86,289,163 | (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. | 5.1509542 9.384185 2.2989466 -7.3427663 -2.7232072 -6.274417 -8.043167 0.9123308 -13.698987 9.683932 17.152184 -7.4433517 5.9094734 1.6356795 1.9359977 -4.8642526 5.9727874 8.104605 -13.300647 2.6631913 -1.0355289 -1.0850788 1.0518761 -11.191067 -6.3761883 7.514462 2.5966718 13.995151 -5.515594 -7.292 -0.49685693 -8.41... |
9,896,928 | Ginsenoside Mc is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant ... | 4.317095 8.525264 3.9469805 -3.007668 -6.534908 -18.102318 -1.2550812 -0.45347643 13.768098 13.868847 8.608506 -10.963758 -9.822894 19.402552 8.096438 -2.1272411 22.048214 -9.840999 -32.2518 10.428268 -7.43432 -24.54306 -15.072147 -5.9175043 -19.158798 3.819174 1.9771051 24.48525 1.1119533 -11.621825 3.3391497 3.416414... |
86,289,207 | Beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-gl... | -8.833053 30.441202 13.645866 -6.6309743 -3.9314604 -65.996445 4.460547 -1.016633 35.702507 13.31611 0.6417562 -15.921899 -33.554028 20.510763 14.914692 -7.008734 18.23607 -25.396753 -81.09074 39.651676 -21.57077 -50.61646 -37.968792 -17.69516 -28.686863 9.783908 10.195743 22.633297 4.5292783 -20.232996 10.51387 -12.15... |
91,828,303 | (7Z)-3-oxohexadecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7... | 9.535122 21.042324 7.8208656 -11.064197 6.775379 -25.592836 -5.658148 18.558 2.2473867 15.934299 20.150824 -16.681824 0.06973255 5.4519625 5.059414 -13.072162 5.9780574 2.6353302 -34.66242 11.267985 -22.525938 -20.376366 -18.030634 -22.60482 -17.750526 11.498997 5.1603475 22.152945 -11.120413 -18.557545 -1.5281484 -5.8... |
132,282,074 | Oscr#20(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20. | 2.1887457 3.323765 1.8492231 -4.6891575 0.25297353 -7.6043377 -1.457617 3.5293405 0.89853513 3.5485077 2.2155862 -4.5976195 -3.0090692 1.0504749 -0.3204754 -1.9328424 1.4744647 0.80203974 -12.383039 3.0550537 -6.1131124 -8.570582 -4.1335382 -9.099403 -4.670087 5.7392125 0.9452649 7.942596 -2.4097831 -4.781642 0.2347213... |
6,083 | Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a... | 1.1607895 10.774635 0.8279971 -0.95901126 4.0742807 -14.46439 -4.4990335 6.94824 7.425982 5.469346 4.948151 -9.908083 -4.0977464 10.156435 4.659795 -1.5212047 2.869881 -2.1970265 -18.658627 6.9483247 -7.7768292 -7.066334 -12.384656 -3.1482117 -8.007555 1.0654864 -2.7267573 5.738109 0.807861 -7.008133 2.3893342 2.838857... |
5,281,426 | Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component. | -1.4163566 1.9260094 -1.1756883 -1.5003934 0.7089912 -4.9186893 -3.541484 3.130012 -1.516688 1.420007 3.9162402 -4.813079 0.6705297 5.7659225 3.4764419 -1.5311141 2.217324 0.7495506 -6.4643126 2.3231702 -2.9443817 -3.0625615 0.5861589 -3.5923913 1.6761221 -0.6075833 -1.3481308 4.26747 -1.9611009 -2.3924806 -0.84945875 ... |
71,679,243 | Pyraziflumid is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of bip... | -3.1345932 8.270432 -5.544606 -2.6945765 4.304529 -6.9979677 -13.060182 2.7773635 -4.757227 4.109636 7.3794217 -5.902935 -1.4549323 9.615422 0.57547706 -1.2154012 6.269593 -1.665626 -13.060868 8.386958 -12.184986 -1.6264082 1.0693219 -7.508346 -3.1891499 -2.2026768 0.7921246 5.1181006 2.2709398 -3.6023943 -2.2864952 2.... |
56,927,688 | Ferrienterobactin is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-). | -3.606521 5.5590634 -7.145869 -4.1925883 -4.170562 -9.959526 -6.286879 7.801957 -0.21616858 5.327608 11.376306 -11.2437105 3.7127075 11.397969 7.980005 -1.0931908 9.79562 1.3785937 -22.948227 10.409194 -7.760398 -12.778941 -6.783523 -11.03856 -2.083739 -2.6167083 -1.4509243 17.961205 -1.3679001 -8.080038 1.8307899 -9.4... |
12,133,279 | 17beta-hydroxy-5beta-androst-1-en-3-one is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-a... | 5.987285 4.4699426 -2.4339468 -1.1350838 -3.0300584 -5.528142 -5.574413 -1.1594769 2.3427367 8.099908 6.1878753 -4.855745 -2.3775547 9.841192 2.6119258 0.58268636 10.544393 -1.5983735 -8.295852 5.540266 -5.7577863 -8.208765 -6.967803 0.9146502 -6.614343 1.6095036 0.063601315 12.697978 0.35283458 -5.127108 0.7851283 2.2... |
20,170 | Biebrich scarlet is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-). | -4.814684 4.2638593 -9.40731 -2.2438602 1.3058048 -15.362943 -13.434932 3.9524221 -9.543735 10.932646 14.556366 -16.446411 1.1292378 12.224106 11.6879 -3.8582819 2.7572052 -0.9469288 -23.02864 7.2471857 -11.874212 -2.6244698 3.363367 -8.430563 2.8112347 -5.0641847 -2.3142767 10.065278 -10.044027 -9.897132 -7.5173793 -1... |
129,236 | N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.... | -2.9164748 3.2749355 -3.434472 -2.082253 4.9047065 -6.2928476 -7.513386 4.2522993 -2.2974596 1.7722077 5.2109427 -5.049292 -0.9077859 3.8327384 2.8771956 -1.9534062 0.5591272 0.30251077 -9.899315 3.4053597 -7.021985 -2.3400908 -0.05359415 -5.217666 0.95849264 0.42173657 -0.60197103 5.114033 -3.805777 -3.514014 -1.98627... |
20,056,867 | CDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP. | 3.8182771 11.015075 1.0327859 -0.14514878 2.8219988 -15.175765 -2.192908 7.1883607 6.6907206 5.207323 6.8018446 -7.5854254 -4.9992313 8.278063 1.2253526 -4.826936 1.8699791 -0.91705537 -15.985426 6.809577 -7.8601456 -8.531365 -9.489707 -2.8539023 -8.069823 2.1867096 -2.1056113 5.601224 -2.2393322 -6.9940486 -1.3304639 ... |
460,612 | Melphalan is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen... | -1.2985975 4.7232847 -2.209455 -2.7967463 2.9757035 -4.6133204 -4.6714554 2.3838902 -7.284175 3.394255 5.9123974 -5.862475 0.51225746 0.941495 0.651129 -1.6095176 0.15442926 0.5506487 -8.831687 4.055918 -6.193646 -3.8678496 -2.533448 -7.1162376 -0.3310769 4.5606394 -1.7913808 4.4747744 -0.19513932 -5.540812 -1.3838303 ... |
22,772 | Methylene bis(thiocyanate) is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi... | -0.29094607 0.14520097 -0.07821414 1.0980045 -0.46409005 0.9727877 -2.2507033 -1.8638971 -0.65818226 1.6820363 0.8406646 -0.2983116 2.2709227 -0.58522815 -0.7384312 -1.9743054 1.9006827 0.6650743 -5.0160275 2.1402035 2.0104644 1.703708 -1.9951968 -2.491444 -1.6439217 1.3943926 -0.57485366 2.4197323 -0.6912519 -3.557992... |
72,871 | 4-oxo-4-phenylbutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid. | -0.95380974 3.496823 -1.1836951 -2.55254 -0.52673733 -5.0281377 -2.7989988 3.0897639 -3.0847635 1.9909875 1.771414 -2.9442189 0.31694198 0.50542176 0.96251655 -2.7666357 2.174317 0.7620755 -4.2803173 2.1838849 -2.363525 -1.5206633 -0.4312862 -4.3629384 0.6068807 0.17012587 0.22338587 3.820461 -1.6657758 -4.3458943 -2.4... |
91,666,361 | 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycoli... | 2.857097 11.981419 5.6611705 -10.241847 3.9862149 -25.151783 -3.419026 10.012178 2.0393226 8.935235 8.804813 -17.532078 -6.144376 1.1545013 2.9182527 -11.270238 1.785373 2.9543371 -34.371 8.780897 -14.263796 -16.7367 -6.977984 -24.576065 -11.399622 12.279188 1.6730586 18.57117 -10.800856 -11.045676 2.1793528 -9.256653 ... |
12,654 | Simeton is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives fro... | 0.18024322 4.5615034 -1.2436296 -4.061812 1.9339317 1.2885829 -5.258546 1.9647212 -2.3238444 3.6458225 7.1685023 -4.9604335 1.2312251 6.413986 2.23467 -4.4307876 0.95735127 -0.3550158 -7.624043 2.4717832 -2.4795237 -2.5119088 -1.3892325 -3.3735895 -4.2802258 0.7066354 0.64265466 4.0432787 -1.1324905 -2.6496964 2.676876... |
24,796,982 | 23-epivepaol is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid. | 5.826719 7.3693867 3.1686218 -6.938796 -13.120012 -18.190386 -8.684444 -6.1264977 10.88612 9.73032 13.850408 -4.767825 -2.0966427 12.990848 4.187511 -2.2306857 21.251087 -5.0539002 -26.40882 11.599088 1.6903573 -22.131056 -16.19609 -0.044350214 -17.130644 -4.6510296 0.19158185 20.628319 0.3772556 -11.213288 6.3382506 -... |
3,034,287 | Nitenpyram is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyrid... | 0.53573173 4.9940734 -0.86984754 -2.9818988 2.3936143 -2.740745 -5.3139534 2.9501991 -4.204863 3.5948534 7.655979 -4.2437186 2.819123 0.91520894 2.763733 -2.6235034 -0.50978196 -0.39485976 -7.1707935 3.7839046 -5.852032 -3.4044209 -2.222928 -5.2516017 -3.3655221 1.0015064 -0.4662379 4.2619033 -1.5891821 -6.3233576 -0.6... |
129,626,631 | 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-i... | 4.179204 8.7046995 1.5511181 -4.3630724 -1.4394842 -6.788069 -5.404104 2.9521916 -6.6298785 6.33835 8.335546 -6.4261136 1.7061422 2.3805888 1.005905 -4.2645135 3.594203 3.685069 -12.630342 3.3552794 -3.9928062 -5.1362605 -2.7593334 -9.210911 -6.281111 7.296953 3.4424543 11.045108 -4.0845747 -6.985654 -0.44855803 -5.838... |
136,648,279 | 8-(6-aminohexylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cycli... | 1.621953 11.715287 -3.9885771 0.2948162 3.7358081 -12.141204 -8.195978 6.207829 5.79088 5.1521454 5.932952 -11.065583 -4.1681542 13.543086 1.1444223 -4.4863214 2.5626612 0.17640375 -19.880898 5.569769 -7.053892 -7.793596 -15.138165 -8.380175 -7.6518483 5.2922454 -2.3018787 7.9342694 1.3535719 -6.62313 3.9461327 -2.6741... |
44,631,736 | 5-bromotryptophan zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan. | -2.4508305 1.3079662 0.4314256 -2.0733936 0.25673595 -6.4351797 -2.5296867 2.8404753 -2.4712396 1.3165454 3.5910547 -4.577652 1.237464 4.0616884 1.8895723 -0.9079308 -0.33113065 1.6801782 -6.623107 2.8524241 -6.847404 -2.9878006 -1.9474344 -5.6877017 0.33000708 1.0345181 -0.42133403 4.4795117 -1.4750651 -2.280731 -2.11... |
101,977 | (R)-(+)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol. | -0.28568166 0.72082686 -0.0071098655 -4.2741637 -1.5719604 -1.6444677 -0.84785837 1.4783368 -1.601326 3.0742931 1.7795998 -4.150622 0.6815445 1.9533408 0.780098 -2.415035 0.117385864 -1.1198919 -4.2599626 -0.83538586 -1.5395851 -2.4036508 -2.3704057 -4.471655 -2.0678587 -0.21091159 1.2524494 6.338012 -1.8622651 -2.8245... |
10,427,569 | O-dodecanoylcarnitine is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester. | 1.3841592 2.395415 1.6168175 -5.910299 3.1163793 -6.14023 -2.3515534 3.5604062 -5.136613 2.719289 6.066891 -7.827925 1.2191949 0.53117216 -1.3592205 -4.47525 -2.433828 2.7052019 -10.576561 0.73076093 -4.8487515 -5.8550315 0.46028355 -8.59282 -2.8805556 6.180133 0.0329413 8.950693 -4.0529065 -7.788025 -0.4238017 -6.7453... |
137,333,839 | 2-hydroxypalmitoleate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate... | 2.4597821 3.5718315 1.6465772 -5.440887 -0.57200336 -4.661009 -2.1710134 4.0496254 -4.572716 3.9789684 5.124313 -6.266399 2.0558152 -1.6836843 -1.441848 -3.5002377 -0.68655556 3.7625117 -7.1354156 0.07571298 -4.657969 -4.0942116 -0.64931357 -9.650118 -2.8176508 5.3966208 1.6897743 6.8834767 -4.172347 -4.839206 -0.09408... |
46,878,582 | Sphingosine 1-phosphate(1-) is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate. | 4.690584 8.087398 3.5025368 -6.693013 1.0384908 -7.8489738 -4.189073 6.123949 -5.000125 4.7124443 9.819023 -7.6715217 0.2968616 -0.55291796 -0.6100586 -4.247099 -1.9828978 5.1492977 -11.177344 0.95046055 -8.136071 -5.328877 -2.9794333 -10.694851 -5.4488497 7.5104575 0.92284673 8.229114 -5.7656527 -5.65952 0.6040907 -5.... |
129,626,822 | 7-oxoglycodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid. | 6.633017 7.3088627 -1.3304348 -5.7121763 -4.4021597 -9.478129 -4.643485 2.7783453 1.5706493 9.651894 6.4253244 -7.892822 -1.8975096 7.6130395 0.15583402 -1.32994 10.91462 -2.732829 -12.69282 7.412354 -9.772471 -12.862589 -9.347307 -5.0931582 -9.476426 4.9413686 5.342949 16.05967 -1.737468 -9.580062 -0.19564085 -0.75835... |
10,675,618 | Orbiculin G is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits... | 3.193493 12.5716915 -3.2887285 -7.3614516 -5.1966934 -16.171362 -12.421342 5.746217 -0.53188235 9.566365 10.971899 -3.4643655 -0.115703784 9.179654 7.3547783 -4.2603188 13.830987 -0.12308951 -20.09001 7.802967 -4.4707394 -11.93705 -4.9950666 -4.926021 -6.3396435 -5.4549727 -0.9756916 17.58958 -1.1684227 -14.151147 -1.7... |
70,698,365 | Cyclic di-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP. | 3.785408 19.779287 -3.7278364 -0.82190377 5.64285 -24.054943 -19.461452 10.874656 14.4772 10.057417 12.46254 -17.940195 -9.960142 24.27443 8.91957 -6.0421796 4.137443 -2.8407307 -32.485725 8.840198 -13.953212 -10.953717 -31.617582 -4.3048162 -15.328482 4.4847965 -7.667418 9.567214 7.173217 -13.798107 10.458892 -1.41112... |
45,266,594 | L-3-aminobutanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA. | 7.299802 19.131393 6.6027527 -7.8530874 6.032917 -24.41437 -3.922213 15.083973 5.394843 12.909038 16.859945 -13.655784 -2.5576534 7.205926 5.305313 -10.365417 3.5500844 -1.5482528 -29.99734 12.095727 -22.632586 -18.534395 -19.054491 -15.177986 -16.45278 7.11296 4.4724884 16.531164 -7.3842893 -14.944967 -0.80184466 -3.6... |
91,666,323 | Sodium alginate is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic ... | -0.39136198 2.9274004 1.993974 -0.5616143 -1.6988723 -9.941605 1.4826353 -0.36266977 5.108577 1.8855811 -0.2672368 -2.2524521 -3.916745 2.0450463 1.001699 -1.2560313 1.1824179 -3.0593472 -8.888765 4.2248926 -3.4758577 -6.5785985 -4.3149033 -2.692133 -3.5930784 1.7740941 1.1441264 1.7643694 0.92369616 -2.1501572 -0.3754... |
91,145,095 | Alpha-D-Galp-(1->4)-D-Galp group is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal. | -0.54023874 5.518443 3.1065955 -0.66865647 -0.6041589 -14.83945 0.16953225 -0.31130978 9.226797 3.8093333 -0.64061135 -4.534849 -7.4313946 6.879761 3.642967 -0.6335777 4.8914876 -5.5081544 -18.54752 8.794718 -4.290681 -10.723323 -8.544842 -3.9798737 -7.4585285 1.45815 0.6734444 5.4706955 1.4502635 -3.22368 2.8370347 -1... |
24,755,587 | 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane. | 5.837419 6.9183526 -2.5369897 -4.10103 -6.178052 -8.923398 -4.6828337 0.22762209 2.0782294 7.964203 5.645749 -10.435987 -2.853406 12.245303 0.70291424 1.446418 9.4148655 -4.0238004 -13.021952 6.557207 -10.162925 -11.123951 -8.769136 -3.7508888 -10.610699 4.068893 2.706581 17.009823 -1.0914173 -7.835834 2.033815 0.63602... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.