The molecule <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-]</smiles> <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1OP(=O)([O-])[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is CDP(3-) . Its functional parent is organophosphate oxoanion . It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2</smiles> <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2</smiles> is A tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. Its functional parent is L-tryptophan . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is a tautomer of a Gly-Gln.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OCC(O)C(O)C5O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC5OCC(O)C(O)C5O</smiles> is Quercetin-3-o-vicianoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It derives from a hexadecanoic acid.


The molecule <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)[O-])(=O)[O-])[C@H]1O</smiles> <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)[O-])(=O)[O-])[C@H]1O</smiles> is major microspecies at pH 7.3. Its functional parent is CDP(3-) . Its functional parent is L-glutamine zwitterion . It is also related to or classified as alpha-amino-acid anion , organophosphate oxoanion , organic phosphoramidate anion .


The molecule <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N</smiles> <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N</smiles> is A tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. Its functional parent is L-arginine . Its functional parent is L-proline . It is also related to or classified as tripeptide  .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M21.


The molecule <smiles>O=c1cn[nH]c(=O)[nH]1</smiles> <smiles>O=c1cn[nH]c(=O)[nH]1</smiles> is A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has the role of antimetabolite . It is also related to or classified as 1,2,4-triazines , nucleobase analogue .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Brassicoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1O</smiles> <smiles>[C@H]1(O)[C@H](N2C(N=C(C=C2)N)=O)O[C@H](COP(OP(=O)(N)[O-])(=O)[O-])[C@H]1O</smiles> is major microspecies at pH 7.3. Its functional parent is CDP(3-) . It is also related to or classified as organophosphate oxoanion , organic phosphoramidate anion .


The molecule <smiles>CC(CBr)O</smiles> is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol.


The molecule <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1</smiles> <smiles>CC[C@@H](O)[C@@H](C)\C=C(/C)\C=C\C1=C(C)C(O)=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl groups, respectively. It is a polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as polyketide  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones , olefinic compound .


The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O</smiles> is A 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has the role of hapten . It is also related to or classified as gamma-lactone  . It is also related to or classified as 1,3-oxazoles .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH4+].[NH4+].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 hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous).


The molecule <smiles>[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2</smiles> <smiles>[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2</smiles> is an organic anion that is the conjugate base of cabotegravir, obtained by deptotonation of the 6-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O</smiles> <smiles>CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O</smiles> is Glaucolide A. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(O)=O</smiles> is A tripeptide composed of L-lysine, L-leucine and L-serine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-serine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 6-Demethoxytangeretin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,7-di-O-beta-D-glucoside.


The molecule <smiles>CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> <smiles>CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has the role of dye . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as sulfone  . It is also related to or classified as monoazo compound .


The molecule <smiles>OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6. Its functional parent is 6-aminohexanoic acid . It is also related to or classified as C-nitro compound .


The molecule <smiles>O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC</smiles> <smiles>O(C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1)CC</smiles> is 5-Ethoxy-10-Gingerol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2</smiles> <smiles>[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2</smiles> is A pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L. Its functional parent is monacolin L . It is also related to or classified as octahydronaphthalenes , 2-pyranones .


The molecule <smiles>[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2</smiles> <smiles>[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is a conjugate acid of cabotegravir(1-) . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as difluorobenzene  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>NCC(=O)COP(O)(O)=O</smiles> <smiles>NCC(=O)COP(O)(O)=O</smiles> is A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of 3-ammonio-2-oxopropyl phosphate(1-) . It is also related to or classified as oxoalkyl phosphate .


The molecule <smiles>CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC</smiles> is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has a role as a histamine agonist, a calcium channel blocker and a vasodilator agent. It is a conjugate acid of a diltiazem. It is an enantiomer of an ent-diltiazem(1+).


The molecule <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A retinoid that is 9-cis-retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl group. It is a major metabolite of 9-cis-retinoic acid. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is 9-cis-retinoic acid . It is also related to or classified as retinoid  .  It is also related to or classified as enone  . It is also related to or classified as glucuronic acids .


The molecule <smiles>O(C1=CC(O)=C(C)C(=C1)C[C@@H](O)C)C</smiles> <smiles>O(C1=CC(O)=C(C)C(=C1)C[C@@H](O)C)C</smiles> is Deoxyanserinone B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O</smiles> is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a member of phenols and a nitrile.


The molecule <smiles>CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O([C@@H]1OC=C[C@@]2([C@]1([C@@](O)(C[C@H]2O)C)[H])[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1OC=C[C@@]2([C@]1([C@@](O)(C[C@H]2O)C)[H])[H])[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is Ajugol. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C</smiles> is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester.


The molecule <smiles>Cc1ccc(cc1)N=C=O</smiles> <smiles>Cc1ccc(cc1)N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has the role of allergen . It has the role of hapten . It is also related to or classified as toluenes , isocyanates .


The molecule <smiles>[Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2</smiles> <smiles>[Na+].[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2</smiles> is an organic sodium salt that is the monosodium salt of cabotegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>OC(=O)CCCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has the role of EC 1.1.1.1 (alcohol dehydrogenase) inhibitor . It has the role of human metabolite . It is a conjugate acid of dodecanedioate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>OC([C@@H]([C@@H](CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a (1R,18Z,33Z)-1-hydroxytetrapentaconta-18,33-dien-1-yl group. (The term C80 refers to the average tail length of a reported naturally occurring range of 72-86 carbon atoms.). It is also related to or classified as mycolic acid .


The molecule <smiles>C1CC=[NH+]CC1</smiles> <smiles>C1CC=[NH+]CC1</smiles> is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of 1-piperideine . It is also related to or classified as iminium ion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C</smiles> is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-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>O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C(OC)=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Malvidin 3-(6-coumaroylglucoside) 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A tripeptide composed of two L-glutamic acid residues and an L-leucine residue joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-glutamic acid . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.


The molecule <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1</smiles> is antiogenin. It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid , 5beta-hydroxy steroid .


The molecule <smiles>O=C(CCCC[NH3+])[H]</smiles> <smiles>O=C(CCCC[NH3+])[H]</smiles> is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of 5-aminopentanal . It is also related to or classified as omega-ammonioaldehyde , organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 32:2. It derives from a palmitoleic acid.


The molecule <smiles>CC1=COC=C1</smiles> <smiles>CC1=COC=C1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It has the role of environmental contaminant . It is also related to or classified as volatile organic compound , furans .


The molecule <smiles>O1[C@H]([C@]2([C@]([C@@H](OC2)C3=CC(OC)=C(O)C(OC)=C3)(C1)[H])[H])C4=CC(OC)=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@](O)([C@H]6O)CO)CO)C(OC)=C4</smiles> <smiles>O1[C@H]([C@]2([C@]([C@@H](OC2)C3=CC(OC)=C(O)C(OC)=C3)(C1)[H])[H])C4=CC(OC)=C(OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@@](O)([C@H]6O)CO)CO)C(OC)=C4</smiles> is (-)-Syringaresnol-4-O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is guanosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O</smiles> <smiles>O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O</smiles> is 3-dehydrolevoglucosan. Its functional parent is levoglucosan . It is also related to or classified as anhydrohexose  .


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[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@H]6O[C@@H]7[C@@H]([C@H]([C@@H](O[C@H]7O[C@H]8[C@H]([C@@H](O[C@H]([C@@H]8O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)C)O)O)NC(=O)C)O)C)O)O)O)O)O</smiles> is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[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)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)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>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(C(O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(C(O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Stremycin B.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>O=C(O)C1(O)C2(OC(CC/C=C/C(CCCC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> <smiles>O=C(O)C1(O)C2(OC(CC/C=C/C(CCCC3=CC=CC=C3)C)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC4=CC=CC=C4)C)O)C(=O)O</smiles> is Zaragozic acid E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GDP(3-) . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .


The molecule <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is Melittoside. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12S-HHTrE.


The molecule <smiles>[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O</smiles> is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has the role of dye . It is also related to or classified as sulfone  . It is also related to or classified as organic sodium salt , monoazo compound .


The molecule <smiles>CC(=O)CCC[N+](C)(C)C</smiles> <smiles>CC(=O)CCC[N+](C)(C)C</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and 4-oxopentyl. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP([O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GDP(3-) . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .


The molecule <smiles>N[C@@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C([O-])=O</smiles> is an optically active form of phenylalaninate having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as phenylalaninate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1=CC=C(C=C1)O[P+](=O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol It has a role as a chromogenic compound. It derives from a phenol.


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O</smiles> <smiles>O1[13C@@](O[13C@H]2O[13C@@H]([13C@@H](O)[13C@H](O)[13C@H]2O)[13CH2]O)([13C@@H](O)[13C@H](O)[13C@H]1[13CH2]O)[13CH2]O</smiles> is Sucrose_13C12.  It is also related to or classified as glycoside  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O</smiles> is A tripeptide containing two L-glutamic acid residues and an L-lysine residue joined in sequence. Its functional parent is L-glutamic acid . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.4. Its functional parent is dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>C(C(=O)CC(=O)[O-])C(=O)/C=C/C(=O)[O-]</smiles> is a dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has a role as a metabolite and a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-fumarylacetoacetic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OCC(CC3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is Isomucronulatol 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C([H])=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O</smiles> <smiles>C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)([O-])[O-].[Mg+2]</smiles> is a magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has a role as an antacid and a fertilizer. It is a magnesium salt, a carbonate salt and a one-carbon compound.


The molecule <smiles>Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O</smiles> <smiles>Cl.O[C@H]([C@@H](N)C1=CC=CC=C1)C(O)=O</smiles> is (2R,3S)-3-Phenylisoserine hydrochloride. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)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]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H]([C@H]3O)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC=CC=C3</smiles> is a dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent.


The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide composed of L-serine, L-aspartic acid, L-lysine, and L-proline joined in sequence by peptide linkages. Its functional parent is L-aspartic acid . Its functional parent is L-serine . Its functional parent is L-proline . Its functional parent is L-lysine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Stremycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(O)=O</smiles> is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. Its functional parent is arsanilic acid . It is also related to or classified as L-tyrosine derivative , monoazo compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP(=O)([O-])[O-])([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(NC(=N2)NC(C(C)=O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>[NH3+][C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>[NH3+][C@@H](Cc1ccccc1)C(O)=O</smiles> is an optically active form of phenylalaninium having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-phenylalanine . It is also related to or classified as phenylalaninium  .


The molecule <smiles>C1=C(O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O</smiles> is a hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer). It is a conjugate acid of a 4-deoxy-beta-L-threo-hex-4-enopyranuronate.


The molecule <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as tripeptide  . It is also related to or classified as organoarsenic compound , monoazo compound .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-40699. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(CCO)N=O</smiles> <smiles>CCN(CCO)N=O</smiles> is A nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has the role of carcinogenic agent . Its functional parent is N-nitrosodiethylamine . It is also related to or classified as primary alcohol  . It is also related to or classified as nitrosamine  .


The molecule <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as aldoheptose phosphate .


The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)OCC3=CC=CC=C3)Cl</smiles> is a benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has a role as a herbicide and a synthetic auxin. It is a benzyl ester, an aromatic ether, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aminopyridine. It derives from a florpyrauxifen.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is also related to or classified as glycerophospholipid , aminoxyls .


The molecule <smiles>[Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> <smiles>[Na+].[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F</smiles> is an organic sodium salt that is the monosodium salt of bictegravir. Used for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSSC([C@H](C(N3O2)=O)NC4=O)C5=C(O)C(OC)=C(OC)C=C5</smiles> is Chlorotrithiobrevamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(=O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C)CO)C(O)=O</smiles> is Soyasapogenol e base + o-hexa-hex-dhex. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC1=CC=CS1</smiles> <smiles>CC1=CC=CS1</smiles> is A member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has the role of flavouring agent . It has the role of Maillard reaction product . Its functional parent is thiophene . It is also related to or classified as volatile organic compound , thiophenes .


The molecule <smiles>OC(=O)C(=O)CCP(O)(O)=O</smiles> <smiles>OC(=O)C(=O)CCP(O)(O)=O</smiles> is 2-Oxo-4-phosphonobutanoate. It is a conjugate acid of 2-oxo-4-phosphonobutanoate(2-) . It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N</smiles> is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is a tautomer of a L-selenocystathionine zwitterion.


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C</smiles> is A tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring.  It is also related to or classified as carbohydrazide  . It is also related to or classified as tripeptide  . It is also related to or classified as organoarsenic compound , monoazo compound .


The molecule <smiles>CC(C(=C(CC)[H])[H])=O</smiles> <smiles>CC(C(=C(CC)[H])[H])=O</smiles> is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as volatile organic compound , methyl ketone .


The molecule <smiles>CC(C)(O)CC(O)=O</smiles> <smiles>CC(C)(O)CC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has the role of human metabolite . Its functional parent is isovaleric acid . Its functional parent is butyric acid . It is a conjugate acid of 3-hydroxyisovalerate . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O</smiles> is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.


The molecule <smiles>[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate acid of 4-methylene-L-glutamate(2-) . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12</smiles> <smiles>O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12</smiles> is dolasetron. It is also related to or classified as indoles , quinolizines , heteroarenecarboxylate ester .


The molecule <smiles>CCC1=CC=CO1</smiles> <smiles>CCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has the role of fragrance . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of Maillard reaction product . Its functional parent is furan . It is also related to or classified as volatile organic compound , furans .


The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3(C(=O)C2=CO1)C)C(=O)C</smiles> is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, an oxo group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and an enone.


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6</smiles> is 6'''-O-Sinapoylsaponarin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CSP(=O)(O)O)N</smiles> is an organic thiophosphate that is the S-phospho derivative of cysteamine. It is an organic thiophosphate and a primary amino compound. It derives from a cysteamine. It is a conjugate acid of a cysteamine S-phosphate(2-).


The molecule <smiles>CCOC(C)(C)C</smiles> <smiles>CCOC(C)(C)C</smiles> is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has the role of fuel additive .  It is also related to or classified as ether  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion .


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/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)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1</smiles> <smiles>CS(O)(=O)=O.CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1</smiles> is the mesylate salt of gemifloxacin. It has the role of antimicrobial agent . It has the role of topoisomerase IV inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> is Cyanidin 3-(6-caffeoylglucoside) 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C(CCC)(CC(C)=C)C</smiles> <smiles>C(CCC)(CC(C)=C)C</smiles> is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has the role of animal metabolite . It has the role of human metabolite .  It is also related to or classified as alkene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CN1C2=C(NC1=O)N(C(=O)NC2=O)C</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.


The molecule <smiles>COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1</smiles> <smiles>COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1</smiles> is A sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antiinfective agent . It has the role of leprostatic drug . It has the role of renal agent . Its functional parent is sulfanilamide .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , sulfonamide antibiotic .


The molecule <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=C(OC)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C=C1C=3C=C(OC)C(OC)=C(O)C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1</smiles> <smiles>O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1</smiles> is A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has the role of dye . It is also related to or classified as quinolines , beta-diketone , aromatic ketone .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A tripeptide composed of two L-lysine units and L-leucine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>C(CC)C(C)=C</smiles> <smiles>C(CC)C(C)=C</smiles> is an alkene that is pent-1-ene carrying a methyl group at position 2. It has the role of human metabolite .  It is also related to or classified as alkene  . It is also related to or classified as volatile organic compound .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is kanamycin A 3'-phosphate. Its functional parent is kanamycin A . It is also related to or classified as aminoglycoside phosphate .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurocholic acid.


The molecule <smiles>OCc1ccc2ccccc2c1</smiles> <smiles>OCc1ccc2ccccc2c1</smiles> is A naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It is also related to or classified as naphthylmethanol  .


The molecule <smiles>O(C1=C(C(O)=C(CO)C(=C1)C)C)C</smiles> <smiles>O(C1=C(C(O)=C(CO)C(=C1)C)C)C</smiles> is Rhizonyl alcohol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40658. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(C)C)(CC)C</smiles> <smiles>C(CC(C)C)(CC)C</smiles> is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O</smiles> is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. It is a cyclic purine dinucleotide, a guanyl ribonucleotide and an adenyl ribonucleotide. It derives from a Gp[2'-5']Ap[3']. It is a conjugate acid of a 2'-3'-cGAMP(2-).


The molecule <smiles>O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O</smiles> is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@@H]6[C@@H](C[C@]35C)O[C@]7([C@H](CCO[C@H]7O6)OC)O</smiles> is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.


The molecule <smiles>C(C(C)C)(C)C</smiles> <smiles>C(C(C)C)(C)C</smiles> is an alkane that is butane substituted by a methyl group at positions 2 and 3.  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C(CC(C)C)(C(C)C)C</smiles> <smiles>C(CC(C)C)(C(C)C)C</smiles> is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has the role of human metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> is an organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C#CCCCC(=O)O</smiles> is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound.


The molecule <smiles>C[Si](C)(C)CCCS([O-])(=O)=O</smiles> <smiles>C[Si](C)(C)CCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-(trimethylsilyl)propane-1-sulfonic acid resulting from the deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6[C@H](O)[C@@H](O)[C@H](O)[C@]7([C@@H]6O7)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6[C@H](O)[C@@H](O)[C@H](O)[C@]7([C@@H]6O7)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO</smiles> is CKD-711a. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1</smiles> <smiles>[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1</smiles> is A member of the class of benzoates that is the conjugate base of lasalocid, resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as benzoates .


The molecule <smiles>[C@H]([C@](CP(=O)(O)[O-])(C([O-])=O)[H])(C([O-])=O)O</smiles> <smiles>[C@H]([C@](CP(=O)(O)[O-])(C([O-])=O)[H])(C([O-])=O)O</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion , organophosphonate oxoanion .


The molecule <smiles>C(CC(C)C)(CCC)C</smiles> <smiles>C(CC(C)C)(CCC)C</smiles> is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has the role of fungal metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and alpha-linolenoyl form the 2- and 3-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@@H](O)CC3)[H])C)[H]</smiles> <smiles>O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@@H](O)CC3)[H])C)[H]</smiles> is 3beta,11beta-dihydroxy-androstan-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O=C1OC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(OC)C=C6O)C(C5C(=C4CCC3C2)O)=O)/C=C/C=C/C</smiles> <smiles>O=C1OC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(OC)C=C6O)C(C5C(=C4CCC3C2)O)=O)/C=C/C=C/C</smiles> is Fredericamycin C1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCC)(C)C)C=C2)[H]</smiles> <smiles>O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCC)(C)C)C=C2)[H]</smiles> is Phenol, 5-(1,1-dimethylheptyl)-2-[(1r,3s)-3-hydroxycyclohexyl]-.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>[H]C(C(C)(C)C)=O</smiles> <smiles>[H]C(C(C)(C)C)=O</smiles> is A member of the class of propanals that is propanal substituted by two methyl groups at position 2.  It is also related to or classified as 2-methyl-branched fatty aldehyde  . It is also related to or classified as propanals .


The molecule <smiles>N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is a conjugate acid of 2-deoxystreptamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)OC</smiles> is a polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a secondary alcohol, a polycyclic cage and a methyl ester.


The molecule <smiles>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)(C1)[H])[H])C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5</smiles> <smiles>O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)(C1)[H])[H])C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5</smiles> is Pinoresinol diglucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>O=C1C=2O[C@H]([C@H](O)[C@H](C2C(=O)C3=C1C=C(OC)C=C3O)OC(=O)C)C</smiles> <smiles>O=C1C=2O[C@H]([C@H](O)[C@H](C2C(=O)C3=C1C=C(OC)C=C3O)OC(=O)C)C</smiles> is Gunacin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1OC(=CC(=C1[C@H]2C(=O)C=C(C)O[C@@H]2C3=CC(O)=C(O)C=C3)O)/C=C/C4=CC(OC)=C(O)C=C4</smiles> <smiles>O=C1OC(=CC(=C1[C@H]2C(=O)C=C(C)O[C@@H]2C3=CC(O)=C(O)C=C3)O)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methyldavallialactone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H]</smiles> <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(=C)CC[C@]2([C@@]1(C)CCCC2(C)C)[H]</smiles> is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[127IH]</smiles> is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2.


The molecule <smiles>CO/C=C/[C@H](N)C(=O)O</smiles> <smiles>CO/C=C/[C@H](N)C(=O)O</smiles> is L-2-amino-4-methoxy-trans-but-3-enoic acid. It has the role of toxin . It has the role of antimetabolite . It has the role of EC 4.2.1.20 (tryptophan synthase) inhibitor . It has the role of EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor . It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor . It has the role of EC 2.6.1.* (transaminase) inhibitor . It has the role of bacterial metabolite . Its functional parent is L-alpha-aminobutyric acid . It is also related to or classified as dehydroamino acid .


The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N</smiles> is a tetrapeptide composed of L-cysteine, two L-phenylalanine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a glycine.


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (+)-gallocatechin.


The molecule <smiles>[Na+].[Na+].Oc1c(\N=N\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].Oc1c(\N=N\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has the role of dye . It is also related to or classified as chloro-1,3,5-triazine , monoazo compound .


The molecule <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> <smiles>CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-40708. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[NH4+].OP(=O)(O)[O-]</smiles> is the ammonium salt of phosphoric acid (molar ratio 1:1). It has a role as a fertilizer. It contains a dihydrogenphosphate.


The molecule <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)=O</smiles> <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O[C@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O)CC3)[H])C)[H]</smiles> <smiles>O[C@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O)CC3)[H])C)[H]</smiles> is 11-Hydroxyandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O=C(O)[C@H]1N=CC(C1)=CCC</smiles> <smiles>O=C(O)[C@H]1N=CC(C1)=CCC</smiles> is 3-propylidene-delta1-pyrroline-5-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=CC=C(C1C2=NN=NN2)C=3C=CC(=CN3)CN4N=C(N=C4CCCC)CCCC</smiles> <smiles>C=1C=CC=C(C1C2=NN=NN2)C=3C=CC(=CN3)CN4N=C(N=C4CCCC)CCCC</smiles> is A member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has the role of antihypertensive agent . It has the role of angiotensin receptor antagonist . It is also related to or classified as benzenes , pyridines , tetrazoles , triazoles .


The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O.[Fe]</smiles> is an iron coordination entity and an organic anion. It has a role as an Escherichia coli metabolite. It contains an enterobactin(6-). It is a conjugate base of a ferrienterobactin.


The molecule <smiles>C([C@H](CO)NC(C)=O)(=O)O</smiles> <smiles>C([C@H](CO)NC(C)=O)(=O)O</smiles> is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as N-acetyl-L-amino acid , acetyl-L-serine .


The molecule <smiles>CC(C)(C)OC(=O)C1=CC(\N=C/C2=CN=CN=C2)=C(NC23CC4CC(CC(C4)C2)C3)C=C1</smiles> <smiles>CC(C)(C)OC(=O)C1=CC(\N=C/C2=CN=CN=C2)=C(NC23CC4CC(CC(C4)C2)C3)C=C1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-[(adamantan-1-yl)amino]-3-{(Z)-[(pyrimidin-5-yl)methylidene]amino}benzoic acid with tert-butanol. It is an inhibitor of ferroptosis induced by erastin in HT-1080 and NIH3T3 cells when used at a concentration of 1 muM. It has the role of ferroptosis inhibitor . It is also related to or classified as tert-butyl ester  . It is also related to or classified as imine  . It is also related to or classified as pyrimidines , substituted aniline , secondary amino compound , adamantanes .


The molecule <smiles>C\C=C(/C)C1=CC=C(C)C(=O)O1</smiles> <smiles>C\C=C(/C)C1=CC=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3 and 6 are replaced by methyl and (2E)-2-buten-2-yl groups, respectively. It is a mycotoxin produced by the rice pathogen Fusarium fujikuroi. It has the role of mycotoxin . It has the role of antibacterial agent . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones , olefinic compound , antibiotic antifungal agent .


The molecule <smiles>C=1C=C(C=CC1Br)F</smiles> <smiles>C=1C=C(C=CC1Br)F</smiles> is A member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as bromobenzenes .


The molecule <smiles>CNCCc1c[nH]c2ccc(O)cc12</smiles> <smiles>CNCCc1c[nH]c2ccc(O)cc12</smiles> is A member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is serotonin .  It is also related to or classified as phenols  . It is also related to or classified as tryptamines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)C</smiles> is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene.


The molecule <smiles>[H][C@@]12CC(=O)N1C=C[C@@H]2C</smiles> <smiles>[H][C@@]12CC(=O)N1C=C[C@@H]2C</smiles> is 1beta-methylcarbapenem. Its functional parent is carbapenem . It is also related to or classified as carbapenems  .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O</smiles> is A Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. Its functional parent is glutathione . It is also related to or classified as glutathione derivative .


The molecule <smiles>CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(C)=O)OC(C)=O</smiles> <smiles>CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(C)=O)OC(C)=O</smiles> is Glaucolide B. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O</smiles> <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O</smiles> is dication of N(1),N(12)-diacetylspermine. It has the role of human metabolite . It is a conjugate acid of N(1),N(12)-diacetylspermine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-40709. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1CCC=C1</smiles> <smiles>O=C1CCC=C1</smiles> is an enone that is cyclopentanone having a C=C double bond at position 2. It has the role of Hsp70 inducer .  It is also related to or classified as enone  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC([C@]2(N(C([C@H](C1)NC(CCC=3C=CC=CC3)=O)=O)CCC2)[H])=O)CC4CCCCC4)CC=5C=6C=CC=CC6NC5)CCCNC(N)=N</smiles> <smiles>C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC([C@]2(N(C([C@H](C1)NC(CCC=3C=CC=CC3)=O)=O)CCC2)[H])=O)CC4CCCCC4)CC=5C=6C=CC=CC6NC5)CCCNC(N)=N</smiles> is A homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has the role of C5a receptor antagonist . It has the role of antagonist . It has the role of anti-inflammatory agent . It is also related to or classified as homodetic cyclic peptide , azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of a 1,2-dimyrsitoylphosphatidate(2-).


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>ClC1=CC(CNC2=NC3=CC=CC=C3NC22CCNCC2)=CC=C1</smiles> <smiles>ClC1=CC(CNC2=NC3=CC=CC=C3NC22CCNCC2)=CC=C1</smiles> is an azaspiro compound that is 1'H-spiro[piperidine-4,2'-quinoxaline] in which the hydrogen at position 3' is replaced by a (3-chlorobenzyl)amino group. It is a potent inhibitor of ferroptosis. It has the role of ferroptosis inhibitor . It has the role of antioxidant . It has the role of radical scavenger . It has the role of cardioprotective agent . It is also related to or classified as organic heterotricyclic compound , azaspiro compound , secondary amino compound , monochlorobenzenes .


The molecule <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4.Cl</smiles> <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of gevotroline and hydrogen chloride. It has the role of dopamine receptor D2 antagonist . It has the role of antipsychotic agent . It is also related to or classified as hydrochloride .


The molecule <smiles>O[C@H](C1=CC(O)=C(O)C=C1)CNC.O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H](C1=CC(O)=C(O)C=C1)CNC.O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is epinephrine Bitartrate is the bitartrate salt form of epinephrine, a direct-acting sympathomimetic amine with bronchodilator and vasoconstricting activity. It is also related to or classified as benzenediols .


The molecule <smiles>C=1C(C(=NC(C1Cl)=O)Cl)=O</smiles> <smiles>C=1C(C(=NC(C1Cl)=O)Cl)=O</smiles> is A pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is also related to or classified as pyridone , chloropyridine .


The molecule <smiles>CC1=NN(C(=C1C(=O)NC2=CC=CC=C2C(C)CC(C)C)F)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)aniline. It is an aromatic amide, an organofluorine compound and a member of pyrazoles.


The molecule <smiles>C1SC2=CC=CC=C2C2=C1C1=C(N2)C=CC=C1</smiles> <smiles>C1SC2=CC=CC=C2C2=C1C1=C(N2)C=CC=C1</smiles> is an organic heterotetracyclic compound that is 1H-indole which is ortho-fused to a 2H-1-benzothiopyran group at positions 2-3. It is an inhibitor of 15-lipoxygenase that limits atherosclerotic lesion development in rabbits. It has the role of ferroptosis inhibitor . It has the role of antiatherogenic agent . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C</smiles> is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. It is an acyl-CoA and a quaternary ammonium ion. It derives from a coenzyme A and a 4-(trimethylammonio)butanoic acid. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).


The molecule <smiles>O(C1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> <smiles>O(C1N(C(=O)C(O)C(C1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> is A member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as delta-lactam  . It is also related to or classified as piperidones .


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)SCCCO</smiles> is a member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a primary alcohol. It derives from an albendazole.


The molecule <smiles>OC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>OC(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has the role of human metabolite . Its functional parent is rac-lactic acid . It is a conjugate acid of 3-(indol-3-yl)lactate . It is also related to or classified as indol-3-yl carboxylic acid , hydroxy monocarboxylic acid .


The molecule <smiles>C=1C(C(=NC(C1O)=O)Cl)=O</smiles> <smiles>C=1C(C(=NC(C1O)=O)Cl)=O</smiles> is A monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is a conjugate acid of 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate . It is also related to or classified as enol  .   It is also related to or classified as monochloropyridine  . It is also related to or classified as monohydroxypyridine , pyridone .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)C)C6OC(C(O)C(O)C6O)C</smiles> is Naringin 6''-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(N)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(N)=O</smiles> is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide , L-tyrosine derivative .


The molecule <smiles>O1CC=2C(C(C=3C1=CC=CC3)=C(CCNC)[H])=CC=CC2</smiles> <smiles>O1CC=2C(C(C=3C1=CC=CC3)=C(CCNC)[H])=CC=CC2</smiles> is A dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has the role of antidepressant . It has the role of drug metabolite . It is also related to or classified as cyclic ether , dibenzooxepine , secondary amino compound .


The molecule <smiles>C=1C(C(=NC(C1[O-])=O)Cl)=O</smiles> <smiles>C=1C(C(=NC(C1[O-])=O)Cl)=O</smiles> is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is also related to or classified as enolate  .


The molecule <smiles>CC(C)CCCCCCCCCC(CC(=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)O</smiles> is an 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisopentadecanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisopentadecanoyl-CoA.


The molecule <smiles>N[C@@H](Cc1nc[nH]c1I)C(O)=O</smiles> <smiles>N[C@@H](Cc1nc[nH]c1I)C(O)=O</smiles> is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is also related to or classified as iodoamino acid , non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=CC1=C(O)C=CC(=C1/C=C/CCCCC)OC</smiles> <smiles>O=CC1=C(O)C=CC(=C1/C=C/CCCCC)OC</smiles> is Eutyscoparol C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCC1=NC=C(C)N=C1</smiles> <smiles>CCC1=NC=C(C)N=C1</smiles> is A member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has the role of flavouring agent . It has the role of Maillard reaction product . It is also related to or classified as volatile organic compound , pyrazines .


The molecule <smiles>C=1C(C(=NC(C1O)=O)O)=O</smiles> <smiles>C=1C(C(=NC(C1O)=O)O)=O</smiles> is A pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 3,6-dihydroxypyridine-2,5-dione(1-) .  It is also related to or classified as enol  . It is also related to or classified as hydroxypyridine , pyridone .


The molecule <smiles>CCCCCC/C=C/CCCCCCCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11E)-octadecenoyl-CoA. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11E)-octadecenoyl-CoA.


The molecule <smiles>[H][C@]12CC=CN1C(=O)C2</smiles> <smiles>[H][C@]12CC=CN1C(=O)C2</smiles> is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems. It is also related to or classified as carbapenems  .


The molecule <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1</smiles> <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A peptidomimetic that is an inhibitor of ferroptosis and prevents the onset of motor decline in a mouse model for Huntington's disease. It has the role of ferroptosis inhibitor . It has the role of radical scavenger . It has the role of peptidomimetic . It has the role of radiation protective agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  . It is also related to or classified as L-ornithine derivative , carbamate ester , piperidines , aminoxyls , olefinic compound , L-valine derivative , L-proline derivative , benzyl ester .


The molecule <smiles>C=12C=C(C(=C3C(C(=CC([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(=CC(C13)=O)C2=O)=O)C)C)O)C)O)C)O)C)O)CO)C)=O)O)C</smiles> <smiles>C=12C=C(C(=C3C(C(=CC([C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(=CC(C13)=O)C2=O)=O)C)C)O)C)O)C)O)C)O)CO)C)=O)O)C</smiles> is (7Z,10S,11SS,12R,13S,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0~5,27~]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.  It is also related to or classified as polyketide  . It is also related to or classified as macrocycle  . It is also related to or classified as p-quinones .


The molecule <smiles>C=1C(C(=NC(C1O)=O)[O-])=O</smiles> <smiles>C=1C(C(=NC(C1O)=O)[O-])=O</smiles> is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is also related to or classified as organic anion .


The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2COC(=O)C)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-8-methanol diacetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, an acetate ester, a monomethoxybenzene and a diester.


The molecule <smiles>O=C1N2[C@H](OC)CC[C@H]2C(=O)N[C@H]1CC(C)C</smiles> <smiles>O=C1N2[C@H](OC)CC[C@H]2C(=O)N[C@H]1CC(C)C</smiles> is Methylcordysinin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1=C2C=C(CCCCC(=O)CCC3=CC2=C(O)C=C3)C(O)=C1OC)C</smiles> <smiles>O(C1=C2C=C(CCCCC(=O)CCC3=CC2=C(O)C=C3)C(O)=C1OC)C</smiles> is A cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic ketone , methoxybenzenes , diarylheptanoid , aromatic ether .


The molecule <smiles>[H][C@]12CN([C@H](C(=O)N[C@@H](CCCC)C(=O)C(=O)NC3CC3)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C</smiles> <smiles>[H][C@]12CN([C@H](C(=O)N[C@@H](CCCC)C(=O)C(=O)NC3CC3)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C</smiles> is an azabicyclohexane that is (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane substituted by [(3S)-1-(cyclopropylamino)-1,2-dioxoheptan-3-yl]aminoacyl and N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl groups at positions 2S and 3, respectively. It is a hepatitis C virus (HCV) NS3/4A serine protease inhibitor (Ki = 6 nM) that is used for the treatment of chronic hepatitis C. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral drug . It has the role of hepatitis C protease inhibitor . 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 sulfone  . It is also related to or classified as azabicyclohexane , pyrrolidinecarboxamide , ureas , cyclopropanes .


The molecule <smiles>C=1C(=C(N=C(C1O)O)Cl)O</smiles> <smiles>C=1C(=C(N=C(C1O)O)Cl)O</smiles> is A hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as hydroxypyridine , chloropyridine .


The molecule <smiles>CC(=CCC1=C(OC2=C(C1=O)C(=CC(=C2C(C)(C)C=C)O)O)C3=C(C=C(C=C3)O)O)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite.


The molecule <smiles>OC(=O)c1ncccc1C([O-])=O</smiles> <smiles>OC(=O)c1ncccc1C([O-])=O</smiles> is A quinolinate(1-) that is the tautomer of 3-carboxypyridine-2-carboxylate. It is also related to or classified as quinolinate(1-)  .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups. It is a conjugate acid of kanamycin B . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C1(=CC=C(C=C1)CCCCCCCCCCC)S(O)(=O)=O</smiles> <smiles>C1(=CC=C(C=C1)CCCCCCCCCCC)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has the role of surfactant . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>C=1(N=C(C(=CC1Cl)[O-])Cl)O</smiles> <smiles>C=1(N=C(C(=CC1Cl)[O-])Cl)O</smiles> is A organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O</smiles> is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.


The molecule <smiles>[H][C@]12CC[C@H](C)C[C@]1(C)C=C(C)[C@@H]([C@@H]2C(=O)C1=C\C(NC1=O)=C\C1=CC=C(O)C=C1)C(\C)=C\C(C)CC</smiles> <smiles>[H][C@]12CC[C@H](C)C[C@]1(C)C=C(C)[C@@H]([C@@H]2C(=O)C1=C\C(NC1=O)=C\C1=CC=C(O)C=C1)C(\C)=C\C(C)CC</smiles> is an octahydronaphthalene with formula C32H41NO3. It is a fungal metabolite isolated from Talaromyces convolutus and is an inducer of ferroptosis in colorectal cancer cells. It has the role of ferroptosis inducer . It has the role of antineoplastic agent . It has the role of fungal metabolite .  It is also related to or classified as ketone  . It is also related to or classified as pyrroline  . It is also related to or classified as phenols  . It is also related to or classified as octahydronaphthalenes , olefinic compound .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is the D-enantiomer ribonic acid. It has the role of Daphnia magna metabolite . It is a conjugate acid of D-ribonate . It is also related to or classified as ribonic acid .


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C\C)O[C@@]3(CC[C@@]4([C@]5([C@H]3[C@H]2O)CO[C@@](C4(C)C)(O)CC5)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C\C)O[C@@]3(CC[C@@]4([C@]5([C@H]3[C@H]2O)CO[C@@](C4(C)C)(O)CC5)O)C</smiles> is Hebetaeltin A photoisomer C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)[C@H](O)C)C1=NC(C2=CC=CC=C2)=CC=C1</smiles> <smiles>O=C(N[C@H](C(=O)N[C@@H](CC(C)C)B(O)O)[C@H](O)C)C1=NC(C2=CC=CC=C2)=CC=C1</smiles> is A C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It has the role of apoptosis inducer . Its functional parent is L-threonine .   It is also related to or classified as secondary alcohol  . It is also related to or classified as C-terminal boronic acid peptide , threonine derivative , phenylpyridine .


The molecule <smiles>C=1C(=C(N=C(C1Cl)O)Cl)O</smiles> <smiles>C=1C(=C(N=C(C1Cl)O)Cl)O</smiles> is A hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 3,6-dichloropyridine-2,5-diol(1-) . It is also related to or classified as hydroxypyridine , chloropyridine .


The molecule <smiles>C1=C(C=C(C=C1C(=O)O)C(=O)[O-])C(=O)O</smiles> is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-).


The molecule <smiles>[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)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+]</smiles> <smiles>[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)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+]</smiles> is alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine. Its functional parent is alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide . It is also related to or classified as glycosylsphingoid .


The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/C)C(OO)CCCCCCCC(OC)=O</smiles> <smiles>O1OC(CC1C2OOC(C2)/C=C/C)C(OO)CCCCCCCC(OC)=O</smiles> is methyl 9-hydroperoxy-9-{5'-[(1E)-1-propen-1-yl]-3,3'-bi-1,2-dioxol-5-yl}nonanoate. It is also related to or classified as ester  . It is also related to or classified as dioxolane .


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O.CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O</smiles> is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.


The molecule <smiles>S=C(N1CCOCC1)C2=CC=C(C=C2)C#N</smiles> <smiles>S=C(N1CCOCC1)C2=CC=C(C=C2)C#N</smiles> is 4-(morpholinocarbothioyl)benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> <smiles>CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]([C@H](P(=O)(O)O)S)O</smiles> is a member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer) It is a member of phosphonic acids, a secondary alcohol and an alkanethiol. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.