The molecule <smiles>C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O</smiles> <smiles>C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O</smiles> is A member of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has the role of bacterial xenobiotic metabolite . Its functional parent is rifampicin . It is a conjugate acid of 2'-hydroxyrifampicin(1-) . It is also related to or classified as rifamycins .


The molecule <smiles>CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C</smiles> is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.


The molecule <smiles>CCCCCCCCCC(C)CI</smiles> 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.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate.


The molecule <smiles>C=1C=CC=C(C1OS([O-])(=O)=O)O</smiles> <smiles>C=1C=CC=C(C1OS([O-])(=O)=O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of xenobiotic . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)O)O</smiles> is a tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol  .


The molecule <smiles>CCCCCC(=O)OCC(C)C</smiles> is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.


The molecule <smiles>C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O</smiles> is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.


The molecule <smiles>C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C</smiles> is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CC[C@@H]([C@@H](CC)O)O)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2CC[C@@H]([C@@H](CC)O)O)C)=O</smiles> is A pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N</smiles> is a sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-S-carboxymethyl-L-homocysteine.


The molecule <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> is A suloctidil that has (1R,2S)-configuration. It is also related to or classified as suloctidil  .


The molecule <smiles>OC1CN=C(C1)C([O-])=O</smiles> <smiles>OC1CN=C(C1)C([O-])=O</smiles> is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3. It is also related to or classified as abscisates  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)(COC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC</smiles> <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)(COC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC</smiles> is A triglyceride formed by acylation of the three hydroxy groups of glycerol with (10Z)-heptadecenoic acid. It is also related to or classified as triglyceride  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94</smiles> is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines.


The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C3=C(C(=O)NC3=O)C4=CN=CN4</smiles> is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.


The molecule <smiles>COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O</smiles> is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has a role as a cyclooxygenase 2 inhibitor, an antineoplastic agent, an angiogenesis inhibitor and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is a conjugate acid of a wogonin(1-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5)O)C)C</smiles> is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O</smiles> is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1.


The molecule <smiles>C[C@@H](CC(=O)O)C(=O)O</smiles> is a 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is an enantiomer of a (R)-methylsuccinic acid.


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyltaurine(1-).


The molecule <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z),(12Z)-octadecadienoyloxy]-octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2</smiles> is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has the role of pheromone . It has the role of mammalian metabolite . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC</smiles> is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has a role as a plant metabolite. It is an acetate ester, a phenylpropanoid and a monomethoxybenzene. It derives from a eugenol.


The molecule <smiles>CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-).


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO</smiles> <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO</smiles> is (2R,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)O</smiles> is a dipeptide formed from L-threonine and L-proline residues. It has a role as a metabolite. It derives from a L-threonine and a L-proline.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has the role of human metabolite . It has the role of rat metabolite .  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F</smiles> is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines.


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=CC=C1)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Ala; major species at pH 7.3. It is a tautomer of a Phe-Ala.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine.


The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is strophanthidin attached to a 4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a 19-oxo steroid, a 5beta-hydroxy steroid, a disaccharide derivative and a steroid aldehyde. It derives from a strophanthidin.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\CC/C=C\\CCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a lipid hydroperoxide. It is a conjugate acid of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>O=[Cr](=O)=O</smiles> is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@](=O)CC(=O)N</smiles> is a 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of a (S)-modafinil.


The molecule <smiles>C#CC#C</smiles> <smiles>C#CC#C</smiles> is buta-1,3-diyne. It is also related to or classified as alkadiyne  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C(CCNCCC(=O)O)CC(C(=O)O)N</smiles> is a lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid.


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O</smiles> is cobalt-precorrin-2. Its functional parent is precorrin-2 . It is a conjugate acid of cobalt-precorrin-2(8-) . It is also related to or classified as metalloporphyrin .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO</smiles> is (8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)O)C</smiles> is a withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an ergostanoid, a secondary alcohol, a withanolide and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>C1=CC=C2C(=C1)N[C@@H]3C(=N2)C=CC=C3C(=O)O</smiles> is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate.


The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O</smiles> is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.


The molecule <smiles>OC(=O)\C=C/c1ccccc1</smiles> <smiles>OC(=O)\C=C/c1ccccc1</smiles> is the Z (cis) isomer of cinnamic acid. It is a conjugate acid of cis-cinnamate . It is also related to or classified as cinnamic acid  .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion.


The molecule <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide G . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.


The molecule <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of 13-hydroxydocosanoic acid. Its functional parent is behenate . It is also related to or classified as hydroxy fatty acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CCC3=C)O)C</smiles> is a member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has a role as a human metabolite. It is a member of D3 vitamins, a seco-cholestane, a secondary alcohol and a hydroxy seco-steroid. It derives from a calciol.


The molecule <smiles>CC1=CC=CC=C1C2=CC=C(O2)C(=O)NCC3=CC=CC=C3</smiles> <smiles>CC1=CC=CC=C1C2=CC=C(O2)C(=O)NCC3=CC=CC=C3</smiles> is 5-(2-methylphenyl)-N-(phenylmethyl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CN(C)CC/C=C\\1/C2=CC=CC=C2COC3=CC=CC=C31</smiles> is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug. It has a role as an antidepressant. It is a dibenzooxepine and a tertiary amino compound.


The molecule <smiles>O=C1NC(=O)N(C=C1C#C)C2OC(CO)C(O)C2O</smiles> <smiles>O=C1NC(=O)N(C=C1C#C)C2OC(CO)C(O)C2O</smiles> is A terminal acetylenic compound that is uridine substituted by an ethynyl group at position 5. It is a labeling reagent which is used to measure RNA synthesis in proliferating cells.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as uridines .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is a conjugate base of an oscr#3-CoA.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.


The molecule <smiles>COC(=O)\C=C/C1=CC=CC=C1</smiles> <smiles>COC(=O)\C=C/C1=CC=CC=C1</smiles> is the Z (cis) isomer of methyl cinnamate. It has the role of plant metabolite . Its functional parent is cis-cinnamic acid . It is also related to or classified as methyl cinnamate  .


The molecule <smiles>N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)N2C(C=CC2=O)=O)(C)C</smiles> is 3-maleimido-PROXYL. Its functional parent is PROXYL .    It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidines , aminoxyls , maleimides .


The molecule <smiles>C1=CC(C=C1)=C1C=CC=C1</smiles> <smiles>C1=CC(C=C1)=C1C=CC=C1</smiles> is A cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups.  It is also related to or classified as fulvalenes  . It is also related to or classified as cyclic hydrocarbon .


The molecule <smiles>N1([O])C(C(CC1(C)C)NC(CI)=O)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)NC(CI)=O)(C)C</smiles> is 3-(2-iodacetamido)-PROXYL. Its functional parent is PROXYL . It is also related to or classified as organoiodine compound  . It is also related to or classified as aminoxyls , pyrrolidinecarboxamide .


The molecule <smiles>CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has a role as a plant metabolite and a marine metabolite. It is a 3beta-sterol, a member of phytosterols and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a poriferastane.


The molecule <smiles>C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H]([C@@](O1)(C(=O)O)O)O)O)O)O)O</smiles> is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo). It is a carbohydrate acid, an aldooctose and a monocarboxylic acid.


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is cob(III)yrinic acid. Its functional parent is hydrogenobyrinic acid . It is also related to or classified as cobyrinic acid , cobalt-corrinoid heptacarboxylic acid .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O</smiles> is GDP-tetrafluoroaluminate. Its functional parent is tetrafluoroaluminate(1-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>CC(CCC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)C(=O)O</smiles> is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)NCC[C@]34C)C</smiles> is a member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one. It is a member of caprolactams, an organic heterotetracyclic compound and a semisynthetic derivative.


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCS)N)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCS)N)O</smiles> is A linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue,  linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CC(C)=CCC\C(C)=C\CCC(=C)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CCC(=C)C=C</smiles> is A beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has the role of metabolite . It has the role of alarm pheromone . It is also related to or classified as beta-farnesene  .


The molecule <smiles>CCCCCCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a trans,trans-2,4-dienoyl-CoA. It is a conjugate acid of a (2E,4E)-tetradecadienoyl-CoA(4-).


The molecule <smiles>[H]C(=CC1=CC=CC=C1)C(=O)OC</smiles> <smiles>[H]C(=CC1=CC=CC=C1)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries. It has the role of insect attractant . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of fragrance . It has the role of anti-inflammatory agent . It is also related to or classified as alkyl cinnamate  . It is also related to or classified as methyl ester  .


The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O</smiles> is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It derives from an oleandrigenin.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=C(C3=C1C=CC=N3)N=CC=C2)C.C1CC[C@@H]([C@H](C1)N)N.[Pt]</smiles> is a platinum coordination entity consisting of 5,6-dimethyl-1,10-phenanthroline and 1S,2S-diaminocyclohexane moieties bound via their nitrogen atoms to a central platinum atom. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.


The molecule <smiles>C[C@@H](CC1=CC=CC=C1)N</smiles> is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.


The molecule <smiles>Nc1nc2[nH]nnc2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]nnc2c(=O)[nH]1</smiles> is A triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor . It is also related to or classified as triazolopyrimidines , nucleobase analogue .


The molecule <smiles>C1=CC(=C(C=C1/C(=C/2\\C=CC(=O)C(=C2)C(=O)O)/C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[NH4+].[NH4+].[NH4+]</smiles> is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has a role as a fluorochrome, a histological dye and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-).


The molecule <smiles>C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3</smiles> <smiles>C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3</smiles> is [4-[(3-bromophenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>OCCOP(O)(=O)O</smiles> <smiles>OCCOP(O)(=O)O</smiles> is A hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. Its functional parent is ethylene glycol . It is also related to or classified as monoalkyl phosphate , hydroxyalkyl phosphate .


The molecule <smiles>C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has a role as a mouse metabolite. It is an alpha-D-glucoside, a monosaccharide derivative and a ketone.


The molecule <smiles>COC(=O)\C=C\C1=CC=CC=C1</smiles> <smiles>COC(=O)\C=C\C1=CC=CC=C1</smiles> is the E (trans) isomer of methyl cinnamate. It has the role of nematicide . It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is trans-cinnamic acid . It is also related to or classified as methyl cinnamate  .


The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is also related to or classified as N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.


The molecule <smiles>Cl[W--](Cl)(Cl)(Cl)(Cl)Cl</smiles> <smiles>Cl[W--](Cl)(Cl)(Cl)(Cl)Cl</smiles> is hexachlorotungstate(2-). It is also related to or classified as tungsten coordination entity , perchlorometallate anion .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O</smiles> is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-).


The molecule <smiles>CC(CC(=O)[O-])N</smiles> is a branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion.


The molecule <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> is A suloctidil that has (1S,2R)-configuration. It is also related to or classified as suloctidil  .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol and a 25-hydroxy steroid. It has a role as a human metabolite. It derives from a cholesterol.


The molecule <smiles>CC(C)(C)N1N=C(CC2=CC=CC(Br)=C2)C2=C(N)N=CN=C12</smiles> <smiles>CC(C)(C)N1N=C(CC2=CC=CC(Br)=C2)C2=C(N)N=CN=C12</smiles> is A member of the class of pyrazolopyrimidines that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 3-bromobenzyl substituents at positions 1 and 3 respectively. It is an ATP-competitive inhibitor of CDPK1 and AKT kinase. It has the role of antiparasitic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as aromatic amine , bromobenzenes , pyrazolopyrimidine .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.


The molecule <smiles>CC(C(C(=O)O)O)O</smiles> is a hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has a role as a human metabolite.


The molecule <smiles>C(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)CCN</smiles> is a primary amide formed between lactobionic acid and hexane-1,6-diamine. It is a monocarboxylic acid amide and a glycosylglucose derivative. It derives from a lactobionic acid.


The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-).


The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has a role as a Mycoplasma genitalium metabolite. It is an organic heterotetracyclic compound, a bridged compound, a N-glycosyl compound, a diol and an aromatic amine. It derives from a 2'-deoxyadenosine.


The molecule <smiles>OC(C(CC)C)C(O)=O</smiles> <smiles>OC(C(CC)C)C(O)=O</smiles> is A branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a conjugate acid of 2-hydroxy-3-methylpentanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as branched-chain fatty acid .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)N)O)O)O)O</smiles> is a mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. It derives from a D-mannonic acid.


The molecule <smiles>CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> <smiles>CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> is an oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively. It is also related to or classified as organofluorine compound  . It is also related to or classified as N-arylpiperazine , N-methylpiperazine , 3-oxo monocarboxylic acid , oxazinoquinoline .


The molecule <smiles>CCC(C1=CC=CC=C1)N</smiles> is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.


The molecule <smiles>CN[C@H](CC(=O)O)C(=O)O</smiles> is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has a role as a neurotransmitter agent. It is a D-alpha-amino acid, a D-aspartic acid derivative, an amino dicarboxylic acid and a secondary amino compound.


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is a conjugate base of a guanylyl-(3'->5')-cytidine.


The molecule <smiles>CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=C(C2=C3C1C(C(=C4C3=C5C(=CC(C6=C(C=C(C2=C65)OC)[O-])=O)C[C@@]([C@H]4C(C)=O)(C)O)OC)=O)OC)[O-]</smiles> <smiles>C=1(C=C(C2=C3C1C(C(=C4C3=C5C(=CC(C6=C(C=C(C2=C65)OC)[O-])=O)C[C@@]([C@H]4C(C)=O)(C)O)OC)=O)OC)[O-]</smiles> is this is compound 12 in pmid:30809363. It is also related to or classified as phenolate anion .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O</smiles> is a member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone sulfate and a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone sulfate(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-42:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite.


The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1</smiles> <smiles>[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1</smiles> is A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent.   It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as formamides , phenylethanolamines , secondary amino compound .


The molecule <smiles>C1CSC2(O1)C3=C(C=CC(=C3)Cl)NC2=O</smiles> is a monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has a role as an anticonvulsant. It is a monothioketal and an oxathiolane.


The molecule <smiles>C1=CC(=C(C=C1N)Cl)C(=O)O</smiles> is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is an aminobenzoic acid and a member of monochlorobenzenes.


The molecule <smiles>C[C@H]1OC2=CC3=C(C(O)=CC(O)=C3)C(O)=C2C(=O)[C@@H]1C</smiles> <smiles>C[C@H]1OC2=CC3=C(C(O)=CC(O)=C3)C(O)=C2C(=O)[C@@H]1C</smiles> is A naphtho-gamma-pyrone which carries hydroxy substituents at positions C-5, C-6 and C-8 and methyl groups at C-2 and C-3. Obtained from the laccase gene deletion mutant of Villosiclava virens (anamorph: Ustilaginoidea Virens), it is a precursor of ustilaginoidins used as the raw material for hapten synthesis through diazotization and Mannich reactions followed by bioconjugation with carrier proteins for complete antigen synthesis. It is also related to or classified as phenols  . It is also related to or classified as naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2</smiles> is 5alpha-androst-16-en-3alpha-ol. It has the role of pheromone . It is also related to or classified as 3alpha-sterol .


The molecule <smiles>C(CC[NH3+])C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of lysinium(2+). It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate acid of a D-lysinium(1+). It is an enantiomer of a L-lysinium(2+).


The molecule <smiles>CC(=O)[C@@H]1C2=C(C3=C(C[C@]1(C)O)C(=C(C4=C3C(=O)C(=CC4=O)OC)O)OC)C5=C(C(=O)C=C(C5=O)OC)C(=C2OC)O</smiles> is an organic polycyclic compound that is a cytotoxic fungal pigment isolated from the fruiting bodies of the ascomycete Shiraia bambusicola. It has a role as a metabolite and an antineoplastic agent. It is an organic polycyclic compound, a polyphenol, an aromatic ether, a methyl ketone, a hydroxy-1,4-naphthoquinone and a tertiary alcohol.


The molecule <smiles>[C-]#N.[Na+]</smiles> is a cyanide salt containing equal numbers of sodium cations and cyanide anions. It has a role as an EC 1.15.1.1 (superoxide dismutase) inhibitor. It is a cyanide salt, a one-carbon compound and a sodium salt.


The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine 4-sulfate . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide , oligosaccharide sulfate .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a pregnenolone sulfate.


The molecule <smiles>CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)=C(CCC(O)=O)C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> <smiles>CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)=C(CCC(O)=O)C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O</smiles> is cobalt-precorrin-3. It is a conjugate acid of cobalt-precorrin-3(8-) . It is also related to or classified as metalloporphyrin .


The molecule <smiles>C[C@@H]1CC(=O)C2=C(O)C3=C(C=C(O)C=C3O)C=C2O1</smiles> <smiles>C[C@@H]1CC(=O)C2=C(O)C3=C(C=C(O)C=C3O)C=C2O1</smiles> is A naphtho-gamma-pyrone which carries hydroxy substituents at positions C-5, C-6 and C-8 and a methyl group at C-2. Obtained from the laccase gene deletion mutant of Villosiclava virens (anamorph: Ustilaginoidea Virens), it is a precursor of ustilaginoidins used as the raw material for hapten synthesis through diazotization and Mannich reactions followed by bioconjugation with carrier proteins for complete antigen synthesis. It is also related to or classified as phenols  . It is also related to or classified as naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>CC(=O)NC1=CC=CC=C1C(=O)O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate.


The molecule <smiles>[NH4+].[NH4+].O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a hydrate that is the heptahydrate form of ferrous ammonium sulfate. It contains a ferrous ammonium sulfate (anhydrous).


The molecule <smiles>O=C(O[C@@H]([C@H](OC(=O)C1=C(O)C=C(O)C=C1C)COC(=O)C)COC(=O)C)C2=C(O)C=C(O)C=C2C</smiles> <smiles>O=C(O[C@@H]([C@H](OC(=O)C1=C(O)C=C(O)C=C1C)COC(=O)C)COC(=O)C)C2=C(O)C=C(O)C=C2C</smiles> is (2R,3R)-14-diacetyl-1,2,3,4-butanetetraol-2,3-diorsellinate. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)CO)CO)CO)CO)O)O</smiles> is a tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O</smiles> is a steroid saponin that is (3beta,16beta,20R)-3,16,17-trihydroxycholest-5-en-22-one attached to a alpha-L-arabinopyranosyl residue at position 16 and a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, a cholestanoid and a steroid saponin.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid.


The molecule <smiles>COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1</smiles> <smiles>COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1</smiles> is 3-O-methylfluorescein 6-phosphate. Its functional parent is fluorescein (lactone form) . It is also related to or classified as aryl phosphate .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCC3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCC3)N=N2)[C@H](C)CO</smiles> is (8S,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O</smiles> is a member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist, a fibroblast growth factor receptor antagonist and an angiogenesis inhibitor. It is an aromatic ester, a methyl ester, a member of oxindoles, an enamine, an aromatic amine, an aromatic amide and a N-alkylpiperazine. It is a conjugate base of a nintedanib(1+).


The molecule <smiles>CCC(C)COC(=O)COC(=O)C</smiles> is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with 2-methylbutanol. It has a role as a metabolite.


The molecule <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)[C@@H](C(O)=C[C@@H]3O)C1=C(O)C=C(O)C2=C1C=C1O[C@H](CO)CC(=O)C1=C2O</smiles> <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)[C@@H](C(O)=C[C@@H]3O)C1=C(O)C=C(O)C2=C1C=C1O[C@H](CO)CC(=O)C1=C2O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at positions 9 of molecules of 5,6,8-trihydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-benzo[g]chromen-4-one and (6S)-5,6,8-trihydroxy-2-methyl-6,9-dihydro-4H-benzo[g]chromen-4-one. It has the role of mycotoxin . It is also related to or classified as binaphthopyran , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine.


The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](CO)O)O</smiles> <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)[C@@H]([C@@H](CO)O)O</smiles> is A nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>C=1(C=C(C=CC1O)NC(=O)C)SCC(C([O-])=O)[NH3+]</smiles> <smiles>C=1(C=C(C=CC1O)NC(=O)C)SCC(C([O-])=O)[NH3+]</smiles> is an alpha-amino acid zwitterion that is S-(5-acetamido-2-hydroxyphenyl)cysteine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>CCCCCCCCCCCCC</smiles> is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC</smiles> is a trimethoxyflavone that is the 5,7,4'-trimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a monohydroxyflavone and a trimethoxyflavone. It derives from a scutellarein.


The molecule <smiles>CC(C([O-])=O)C([O-])=O</smiles> <smiles>CC(C([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has the role of human metabolite . Its functional parent is malonate(2-) . It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC</smiles> is the methyl ester of tribenuron. It has a role as a herbicide. It is a methoxy-1,3,5-triazine, a N-sulfonylurea and a methyl ester. It derives from a tribenuron.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a N-acetyllactosamine.


The molecule <smiles>O=C(C=C)N1CCCC(N2C(=O)N(C3=CC=C(OC=4C=CC=CC4)C=C3)C=5C(=NC=CC52)N)C1</smiles> <smiles>O=C(C=C)N1CCCC(N2C(=O)N(C3=CC=C(OC=4C=CC=CC4)C=C3)C=5C(=NC=CC52)N)C1</smiles> is tolebrutinib (SAR442168) is a potent, selective, orally active and brain-penetrant inhibitor of Bruton tyrosine kinase (BTK), with IC50s of 0.4 and 0.7 nM in Ramos B cells and in HMC microglia cells, respectively. Tolebrutinib exhibits efficacy in central nervous system immunity. Tolebrutinib can be used for the research of multiple sclerosis (MS). It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group. Its functional parent is alpha,alpha-trehalose . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>[205Tl]</smiles> <smiles>[205Tl]</smiles> is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium. It is also related to or classified as thallium atom  .


The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O</smiles> is a monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid, an aromatic ether, a secondary amino compound and a secondary alcohol.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)C2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of a D-galactopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. The configuration of the anomeric centre of each residue is not stated. Its functional parent is D-galactopyranose . Its functional parent is N-acetyl-D-glucosamine . It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)CO)CO)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of an N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid tetrasaccharide chain, to the alpha-D-mannosyl residue of which is also linked beta(1->2) a D-glucosyl residue. Epitope of Francisella tularensis. It has a role as an epitope.


The molecule <smiles>C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]1OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isobutyric acid.


The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)N)C(=O)[O-]</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-carbamoyl-L-aspartic acid.


The molecule <smiles>C1=CC2=C(C=CN2)C=C1C(=O)O</smiles> is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has a role as a plant metabolite.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N</smiles> is a member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has a role as a metabolite. It derives from a paromomycin.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O</smiles> is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from a ferulic acid and an isovitexin.


The molecule <smiles>[C@@H]1(O[C@@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O2)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](OC(CCCCCCCCCCCCCCC)=O)[C@@H](OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](O)[C@H](O1)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)=O</smiles> <smiles>[C@@H]1(O[C@@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O2)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](OC(CCCCCCCCCCCCCCC)=O)[C@@H](OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@@H](CCCCCCCCCCCCCCC)O)C)C)C)C)C)C)C)C)=O)[C@H](O)[C@H](O1)COC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)=O</smiles> is sulfolipid-1. Its functional parent is alpha,alpha-trehalose-2-sulfate(1-) . It is also related to or classified as glycolipid  .


The molecule <smiles>Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1</smiles> <smiles>Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1</smiles> is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques. It is also related to or classified as fluorescein isothiocyanate .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion.


The molecule <smiles>O[Te](=O)(=O)[O-]</smiles> is a monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a telluric acid. It is a conjugate acid of a tellurate.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O</smiles> is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.


The molecule <smiles>CC1=CC2=C(C=C1)[C@]3(CCC(=O)C[C@@H]3CC2)C</smiles> is a tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as a human xenobiotic metabolite. It is a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#14.


The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)O)COP(=O)(O)O</smiles> is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine.


The molecule <smiles>C[C@@H]1CC(=O)C2=C(O)C3=C(C=C2O1)C([C@@H]1C(O)=C[C@H](O)C2=C1C=C1OC(C)=CC(=O)C1=C2O)=C(O)C=C3O</smiles> <smiles>C[C@@H]1CC(=O)C2=C(O)C3=C(C=C2O1)C([C@@H]1C(O)=C[C@H](O)C2=C1C=C1OC(C)=CC(=O)C1=C2O)=C(O)C=C3O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at positions 9 of molecules of 5,6,8-trihydroxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one and (6S)-5,6,8-(6S)-5,6,8-trihydroxy-2-methyl-6,9-dihydro-4H-benzo[g]chromen-4-one. It has the role of mycotoxin . It is also related to or classified as binaphthopyran , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>COC1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O</smiles> is a cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. It has a role as a plant metabolite. It derives from a 1D-chiro-inositol.


The molecule <smiles>N1([O])C(C(CC1(C)C)C(=O)N)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)C(=O)N)(C)C</smiles> is 3-carbamoyl-PROXYL. Its functional parent is PROXYL . It is also related to or classified as aminoxyls , pyrrolidinecarboxamide .


The molecule <smiles>CC1=C(C(=C(C=C1O)O)C=O)C</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O</smiles> is an alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid. It is an alpha-D-glucoside and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-D-glycerate.


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>COC1=C(C=C2CCCC2=C1)O</smiles> is a member of the class of indanes that is indan-5-ol substituted by a methoxy group at position 6. It is a member of indanes, an aromatic ether and a member of phenols. It derives from an indan-5-ol.


The molecule <smiles>C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=C(NC3=CC=CC=C32)Cl)C4=CC=C(C=C4)O)C)C)/C</smiles> is a chondramide that is chondramide C in which the hydrogen at position 2 of the indole moiety is replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols. It derives from a chondramide C.


The molecule <smiles>OCC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> <smiles>OCC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-(hydroxymethyl)-4H-naphtho[2,3-b]pyran-4-one. It has the role of mycotoxin . It is also related to or classified as binaphthopyran , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H]([NH2+]5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C</smiles> is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of gamma-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-sn-glycero-3-phosphate.


The molecule <smiles>O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12</smiles> <smiles>O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12</smiles> is fluoran. It is also related to or classified as oxaspiro compound , 2-benzofurans , xanthenes .


The molecule <smiles>C1=CC=C(C=C1)CC2=C(C(=O)OC2O)C3=CC=CC=C3</smiles> is a butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has a role as an Aspergillus metabolite. It is a butenolide and a cyclic acetal.


The molecule <smiles>C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3N2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O</smiles> is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent and a genotoxin. It is a member of cylindrospermopsins, a triazaacenaphthylene, an alkaloid, a pyrimidone, a secondary alcohol and an organic sulfate. It is a tautomer of a cylindrospermopsin zwitterion.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.


The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> is cobalt-precorrin-4. Its functional parent is precorrin-4 . It is a conjugate acid of cobalt-precorrin-4(7-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>C1CC(=O)NC(=O)C1N</smiles> is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+).


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C(C2=CC(=C(C=C2N1)O)O)O</smiles> is a member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.


The molecule <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> <smiles>CC1=CC(=O)C2=C(O)C3=C(C=C2O1)C(=C(O)C=C3O)C1=C2C=C3OC(CO)=CC(=O)C3=C(O)C2=C(O)C=C1O</smiles> is A binaphthopyran resulting from the formal oxidative coupling at positions 9 of molecules of 5,6,8-trihydroxy-2-methyl-4H-benzo[g]chromen-4-one and 5,6,8-trihydroxy-2-(hydroxymethyl)-4H-benzo[g]chromen-4-one. It has the role of mycotoxin . It is also related to or classified as binaphthopyran , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[N+](C)(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-].[Br-]</smiles> is an iminium salt composed of [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, bromide and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, a quaternary ammonium salt, an iminium salt and an organic bromide salt. It contains an ethyl green(1+).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has the role of animal metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C</smiles> is a tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has a role as a plant metabolite. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a tetracyclic triterpenoid, a ginsenoside, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O</smiles> <smiles>C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O</smiles> is A galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond.  It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as galactosylglycerol , monosaccharide derivative .


The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO</smiles> is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane.


The molecule <smiles>c1ccc(cc1)-c1ccc2ccccc2[o+]1</smiles> <smiles>c1ccc(cc1)-c1ccc2ccccc2[o+]1</smiles> is A member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. Its functional parent is chromenylium . It is also related to or classified as chromenyliums .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It derives from a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)C</smiles> is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It derives from a hexadecan-1-ol.


The molecule <smiles>O[C@H](CC(=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H](CC(=O)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-2-oxoglutaric acid having D-configuration. It is a conjugate acid of D-4-hydroxy-2-oxoglutarate(2-) . It is also related to or classified as 4-hydroxy-2-oxoglutaric acid  .


The molecule <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1</smiles> <smiles>OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1</smiles> is A biflavonoid with an ether linkage between the B-rings of the apigenin and luteolin subunits. It has been isolated from several members of the Ochnaceae plant family. It has the role of antibacterial agent . It has the role of leukotriene antagonist . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of antiatherogenic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is luteolin . Its functional parent is apigenin . It is also related to or classified as hydroxyflavone , aromatic ether , biflavonoid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[199Tl]</smiles> <smiles>[199Tl]</smiles> is the radioactive isotope of thallium with relative atomic mass 198.9698 and half-life of 7.42 hours. It is also related to or classified as thallium atom  .


The molecule <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> <smiles>N(S(O)(=O)=O)[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O</smiles> is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is also related to or classified as monocarboxylic acid , sulfamic acids , oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a beta-D-glucoside, a hexacyclic triterpenoid, a spiroketal, a steroid saponin and a trisaccharide derivative. It derives from a nuatigenin.


The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)[O-])NC(=O)[C@@H](C2=CC=C(C=C2)O)N</smiles> is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is a conjugate base of an amoxicilloyl-butylamine.


The molecule <smiles>CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+]4(CCCC4)C.[Br-]</smiles> is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a propyromazine.


The molecule <smiles>O([C@@H]([C@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)[C@@H](O)CO)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]([C@H](O[C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)[C@@H](O)CO)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. Its functional parent is D-glucitol . It is also related to or classified as galactoside  . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a linoleic acid.


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)O)/C)C</smiles> is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol.


The molecule <smiles>[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(CO)C3([H])CCC12C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O</smiles> <smiles>[H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(CO)C3([H])CCC12C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O</smiles> is A triterpenoid saponin that is hederagenin attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage and a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 28 via an ester linkage. It is the active ingredient found in the traditional Chinese herb Radix Dipsaci. It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of bone density conservation agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is hederagenin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is lauroyl-CoA . Its functional parent is 3-oxolauric acid . It is a conjugate acid of 3-oxolauroyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O</smiles> is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F1alpha. It is a prostaglandins Falpha, a ketone and a diol. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF1alpha(1-).


The molecule <smiles>CC(C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)CO)NC(=O)C</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide.


The molecule <smiles>C[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C.[I-]</smiles> is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 2-[4-(dimethylamino)styryl]-1-methylpyridinium.


The molecule <smiles>CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F.O</smiles> is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.


The molecule <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C([O-])=O)[C@@H](C)O)=O</smiles> <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C([O-])=O)[C@@H](C)O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .