The molecule <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCC)(=O)[O-]</smiles> <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCC)(=O)[O-]</smiles> is 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as heptanoyl. Its functional parent is heptanoic acid . It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. Its functional parent is hexanoic acid . Its functional parent is heptanoic acid . It is also related to or classified as phosphatidylcholine 13:0  .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Stearic acid(d3). It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. Its functional parent is hexanoic acid . Its functional parent is heptanoic acid . It is also related to or classified as phosphatidylcholine 13:0  . It is also related to or classified as 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(O)(C)C)O)C=O</smiles> <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(O)(C)C)O)C=O</smiles> is (-)-pestalachloride E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has the role of detergent . Its functional parent is heptanoic acid . It is also related to or classified as phosphatidylcholine 14:0  .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=C(OC)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7-Dihydroxy-3,6-dimethoxy-4'-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=12C(C(=C(C(C1N3[C@@]([C-]2COC(N)=O)([C@@]4([C@](C3)(N4)[H])[H])O)=O)C)OC)=O</smiles> <smiles>C=12C(C(=C(C(C1N3[C@@]([C-]2COC(N)=O)([C@@]4([C@](C3)(N4)[H])[H])O)=O)C)OC)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as mitomycin , organic anion .


The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has the role of surfactant . Its functional parent is hexanoic acid . It is also related to or classified as phosphatidylcholine 12:0  .


The molecule <smiles>C[NH2+]CCP(O)([O-])=O</smiles> <smiles>C[NH2+]CCP(O)([O-])=O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of 2-methylaminoethylphosphonic acid; the major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCC[C@@H](N)C(O)=O</smiles> <smiles>CCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of 2-aminohexanoic acid. It is also related to or classified as 2-aminohexanoic acid  .


The molecule <smiles>O1C(C1COC2=C(OC)C=3OC(=C(OC)C(=O)C3C(O)=C2)C4=CC=CC=C4)(C)C</smiles> <smiles>O1C(C1COC2=C(OC)C=3OC(=C(OC)C(=O)C3C(O)=C2)C4=CC=CC=C4)(C)C</smiles> is Gnaphaliin 7-epoxymethylbutyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=CC(O)=C2OC</smiles> is 5,7-Dihydroxy-3,8-dimethoxy-4'-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> <smiles>C([C@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is an N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide that has S configuration. It is also related to or classified as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide  .


The molecule <smiles>O.Cc1ccc(cc1)S([O-])(=O)=O.[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>O.Cc1ccc(cc1)S([O-])(=O)=O.[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It is also related to or classified as hydrate .


The molecule <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> is A benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It is also related to or classified as lactam  . It is also related to or classified as benzazepine  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C([C@@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> <smiles>C([C@@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is an N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide that has R configuration. It is also related to or classified as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide  .


The molecule <smiles>O1[C@@H](CCC=2C1=C(C(OC)=CC2OC)C)C3=CC=C(O)C=C3</smiles> <smiles>O1[C@@H](CCC=2C1=C(C(OC)=CC2OC)C)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,7-dimethoxy-8-methylflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCC(O)CO</smiles> <smiles>CCCCCCCCCCC(O)CO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 2. It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC[N+](C)(C)C)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC[N+](C)(C)C)=O</smiles> is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has the role of cholinergic agonist . Its functional parent is arachidonic acid . It is also related to or classified as acylcholine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O</smiles> is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker.


The molecule <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has the role of biological pigment . It has the role of antineoplastic agent . It has the role of plant metabolite . It is a conjugate acid of delphinidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>C1(C=C([C@H]([C@@H]2[C@@]1(C/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C)O2)OC(C)=O)C)=O</smiles> <smiles>C1(C=C([C@H]([C@@H]2[C@@]1(C/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C)O2)OC(C)=O)C)=O</smiles> is A class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is yanuthone K .  It is also related to or classified as primary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as class I yanuthone .


The molecule <smiles>C[C@@H](CC1=CC=C(C=C1)O)NC</smiles> is a phenolic compound, the structure of which is that of methamphetamine methyl-substituted at the 4-position of the phenyl ring. It is a member of phenols and a secondary amino compound. It derives from a methamphetamine.


The molecule <smiles>O=C1NC(=O)CC(CCCC(=O)/C(=C/C(=C/C(C(O)C(OC)/C=C/CC/C=C/C(O)=O)C)/C)/C)C1</smiles> <smiles>O=C1NC(=O)CC(CCCC(=O)/C(=C/C(=C/C(C(O)C(OC)/C=C/CC/C=C/C(O)=O)C)/C)/C)C1</smiles> is (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid. It is also related to or classified as hydroxy monocarboxylic acid , piperidones , methyl-branched fatty acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(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=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])[O-])NC(=O)C</smiles> is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It derives from a N-acetylmuramate. It is a conjugate base of a N-acetyl-alpha-D-muramic acid 1-phosphate.


The molecule <smiles>C1(=CC=C(C=C1)O)/C=C\[C@H](C=C)C2=CC=C(C=C2)O</smiles> <smiles>C1(=CC=C(C=C1)O)/C=C\[C@H](C=C)C2=CC=C(C=C2)O</smiles> is A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1Z,3S configuration. A natural product found in Asparagus africanus and Asparagus cochinchinensis. It has the role of plant metabolite . It is also related to or classified as 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene  .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A  thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has the role of allergen . It is a conjugate acid of amoxicilloate . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-lorglumide. It is an enantiomer of a (S)-lorglumide(1-).


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=C(C3)O)O)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=C(C3)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of  delphinidin; major species at pH 7.3. It has the role of biological pigment . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as anthocyanidin betaine  . It is also related to or classified as organic anion .


The molecule <smiles>C1NCNCNCN1</smiles> <smiles>C1NCNCNCN1</smiles> is 1,3,5,7-tetrazocane. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , tetrazocane .


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CC[C@H](CCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3. It is a monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 5(S),8(R)-DiHODE.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite.


The molecule <smiles>C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C=C(C)C)C)C)N(C)C</smiles> is a steroid alkaloid that is 5alpha-preg-16-ene substituted by a hydroxy group at position 4, a N,N-dimethylamino group at position 20 and a N-senecoylamino group at position 3 (the 3beta,4beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, an antileishmanial agent, an antibacterial agent and a plant metabolite. It is a steroid alkaloid, a secondary alcohol, an enamide and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2. It is an aromatic ether, a monocarboxylic acid, an organofluorine compound and a member of pyridines.


The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It derives from a p-cresol. It is a conjugate acid of a p-cresol sulfate(1-).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</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 a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-glucose.


The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A tripeptide composed of L-glutamic acid, L-aspartic acid, and L-arginine joined in sequence by peptide linkages. It has the role of neuroprotective agent . Its functional parent is L-glutamic acid . Its functional parent is L-arginine . Its functional parent is L-aspartic acid . It is also related to or classified as tripeptide  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is 2-hydroxy-17beta-estradiol . It is a conjugate acid of 2-hydroxy-17beta-estradiol 3-sulfate(1-) .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid sulfate , 2-hydroxy steroid .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-).


The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(N)C=C1</smiles> <smiles>CCOP(=S)(OCC)OC1=CC=C(N)C=C1</smiles> is an organic thiophosphate that is 4-aminophenol  in which the hydroxy group is replaced by a (diethoxyphosphorothioyl)oxy group. It is a metabolite of parathion. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of environmental contaminant . Its functional parent is 4-aminophenol . Its functional parent is parathion . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate , substituted aniline .


The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin  . It is also related to or classified as cyclopentapyridine .


The molecule <smiles>C(CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)O)CC(=O)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-).


The molecule <smiles>[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> <smiles>[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C</smiles> is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as organic bromide salt .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid.


The molecule <smiles>OC(=O)c1ccccn1</smiles> <smiles>OC(=O)c1ccccn1</smiles> is A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has the role of MALDI matrix material . It has the role of human metabolite . It is a conjugate acid of picolinate . It is also related to or classified as pyridinemonocarboxylic acid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34.


The molecule <smiles>CCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>O=C(O)C1=C(O)C=C(C[C@H](O)CCCCC)C=C1O</smiles> <smiles>O=C(O)C1=C(O)C=C(C[C@H](O)CCCCC)C=C1O</smiles> is 2,6-dihydroxy-4-[(2R)-2-hydroxyheptyl]benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CN1CCCc2ccccc12</smiles> <smiles>CN1CCCc2ccccc12</smiles> is A tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent.  It is also related to or classified as tertiary amine  . It is also related to or classified as quinolines .


The molecule <smiles>C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O</smiles> is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conjugate acid of a 2,3-diketogulonate.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC(O)=O)[H])[H])C)[H])C</smiles> is A steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is lithocholic acid . It is a conjugate acid of lithocholate sulfate(2-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> <smiles>CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2O</smiles> is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.


The molecule <smiles>C1OOc2ccccc12</smiles> <smiles>C1OOc2ccccc12</smiles> is 3H-1,2-benzodioxole.  It is also related to or classified as benzodioxole  . It is also related to or classified as organic peroxide .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl)Cl</smiles> is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has a role as an epitope and an insecticide. It is an organochlorine pesticide, an arenesulfonic acid, a dichlorobenzene and a member of phenylureas. It derives from a 1,3-diphenylurea. It is a conjugate acid of a sulcofuronate.


The molecule <smiles>NC(=O)c1ccccc1C(N)=O</smiles> <smiles>NC(=O)c1ccccc1C(N)=O</smiles> is phthalamide. Its functional parent is phthalic acid . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>CC(O)c1ccccc1</smiles> <smiles>CC(O)c1ccccc1</smiles> is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has the role of mouse metabolite . It is also related to or classified as aromatic alcohol  .


The molecule <smiles>C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O</smiles> is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.


The molecule <smiles>C1CCCNCCC1</smiles> <smiles>C1CCCNCCC1</smiles> is azocane. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , azocanes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O)O)CO)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O</smiles> <smiles>[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O</smiles> is A mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has the role of antimanic drug . It has the role of anticonvulsant . It has the role of GABA agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a member of toluenes, a N-alkylpiperazine and a N-arylpiperazine.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@H](O)CCC(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@H](O)CCC(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is deamido-NAD(+) . It is a conjugate acid of NAD zwitterion . It is a conjugate acid of NAD(1-) . It is also related to or classified as NAD , NAD(P)(+) .


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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds.


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a metabolite, a B vitamin, a food colouring, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a riboflavin(1-).


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC1=C2C(=CC(=C1Cl)OC)OC(=O)C3=C2C=C(C=C3O)O</smiles> is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has a role as a fungal metabolite. It is a benzochromenone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>CCC[C@H]([C@H](CN1C(=CN=C2C1=NC(=O)NC2=O)C)O)O</smiles> is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.


The molecule <smiles>CC1=NC(=CC=C1)C1=NNC=C1C1=NC2=C(C=C1)N=CC=C2</smiles> <smiles>CC1=NC(=CC=C1)C1=NNC=C1C1=NC2=C(C=C1)N=CC=C2</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 6-methylpyridin-2-yl and 1,5-naphthyridin-2-yl groups at positions 3 and 4, respectively. It is a potent and selective inhibitor of TGF-beta R1 kinase (IC50 = 4 nM) and ALK5 autophosphorylation and binding (IC50 = 23 nM). It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of TGFbeta receptor antagonist . It is also related to or classified as pyrazoles , pyridines , 1,5-naphthyridine derivative .


The molecule <smiles>CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> <smiles>CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O</smiles> is glucoiberin. Its functional parent is propylglucosinolate . It is also related to or classified as sulfoxide  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCSC</smiles> is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. Its functional parent is propylglucosinolic acid . It is a conjugate acid of glucoiberverin(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as thia-alkylglucosinolic acid .


The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is an organophosphate oxoanion and an organosulfonate oxoanion. It is a conjugate base of a 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6. It is also related to or classified as heptitol  .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has the role of human xenobiotic metabolite . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate . It is also related to or classified as hydroxydocosapentaenoic acid .


The molecule <smiles>C[C@@H]1CC(=O)C=C([C@]12CC[C@H](C2)C(=C)C)C</smiles> is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.


The molecule <smiles>[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O</smiles> <smiles>[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O</smiles> is dicarboxylate anion of  5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.


The molecule <smiles>CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C</smiles> is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-).


The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).


The molecule <smiles>O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O</smiles> <smiles>O=C(NC(CC(C)C)C=1C(NCCCCC(O)=O)=CC=CC1)CC2=CC(OCC)=C(C=C2)C(O)=O</smiles> is 2-despiperidyl-2-(5-carboxypentylamine)repaglinide. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C=C1N)[O-])C(=O)O</smiles> is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a 4-aminosalicylic acid.


The molecule <smiles>C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6S,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester.


The molecule <smiles>O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C</smiles> <smiles>O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C</smiles> is 1-octadecyl lysophosphatidic acid. It is also related to or classified as glycerophospholipid , ether lipid .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC</smiles> is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCSC</smiles> is A thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. Its functional parent is propylglucosinolate . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .


The molecule <smiles>[H]C(=O)C(=O)CO</smiles> <smiles>[H]C(=O)C(=O)CO</smiles> is hydroxypyruvaldehyde. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 2-oxo aldehyde  . It is also related to or classified as ketoaldotriose  .


The molecule <smiles>C1CC(NC1=O)(C(=O)[O-])O</smiles> is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate.


The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+).


The molecule <smiles>O=C(N)C(C1NCCCC1)C2=CC=CC=C2</smiles> <smiles>O=C(N)C(C1NCCCC1)C2=CC=CC=C2</smiles> is 2-phenylpiperidine-2-acetamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CC[N+]4([C@@H]3C(=CC4)COC(=O)[C@]1(C)O)[O-]</smiles> is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine.


The molecule <smiles>Cc1ncc(C=O)c(CO)c1O</smiles> <smiles>Cc1ncc(C=O)c(CO)c1O</smiles> is A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite . It is also related to or classified as methylpyridines , monohydroxypyridine , pyridinecarbaldehyde , hydroxymethylpyridine .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous).


The molecule <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5</smiles> <smiles>C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5</smiles> is A member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has the role of immunomodulator . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as naphthalenes , pyrazoles , aromatic ether , morpholines , ureas .


The molecule <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O</smiles> <smiles>O=C1C(=O)C(OC)=CC=2C1=C(O)C3=C(C[C@](O)(CCCCCCC)OC3)C2O</smiles> is Delitzchianone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-]</smiles> <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>O=C1OCC=2C1=C(O)C(=C(OC)C2C)CC=C(CCC(=O)NCCCC(=O)O)C</smiles> <smiles>O=C1OCC=2C1=C(O)C(=C(OC)C2C)CC=C(CCC(=O)NCCCC(=O)O)C</smiles> is 6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .


The molecule <smiles>COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O</smiles> is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin.


The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (S)-NADPHX(4-).


The molecule <smiles>OC(CCCCCCCCCCCC)C(O)CCCC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCC)C(O)CCCC(O)=O</smiles> is 5,6-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)[C@@H](C)CC(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is (2R)-4,4-dimethylpentan-2-yl. It is isolateed from Lyngbya majuscula and Lyngbya sordida and exhibits anticancer properties. It has a role as a metabolite and an antineoplastic agent.


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)CC45C=CC=CC4O5)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA.


The molecule <smiles>COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)C(=O)OC)O)O</smiles> is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether.


The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is (2S,3S)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> <smiles>C(C(O)=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is A epoxydocosatetraenoic acid obtained by formal epoxidation across the 19,20-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate . It is also related to or classified as epoxydocosatetraenoic acid .


The molecule <smiles>CCCCCCCCC/C=C\\C(=O)N1CCOCC1</smiles> is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine.


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 11-(perfluorooctyl)undecyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .


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]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O[C@@H]9[C@H](O[C@H]([C@H]([C@H]9O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)C=O</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, an androstanoid, a 17beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)/C=C(\\NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)/C4=CC(=C(C=C4)O)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols, a cyclodepsipeptide, a member of indoles and an organobromine compound.


The molecule <smiles>C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3</smiles> <smiles>C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)C[C@@H](C(=O)O)N</smiles> is a chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group. It is a dihalogenated L-tyrosine, a dichlorobenzene, a non-proteinogenic L-alpha-amino acid and a chloroamino acid.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]1[C@]([C@@]3(C=C(CO[C@@]3([C@@H]2C)O)C)O)(C(=O)[C@@H](C)C[C@H]4[C@@H](C=C(C4=O)C)O)O</smiles> is a sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, a terpene ketone, a secondary alcohol, an organic heterotricyclic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45</smiles> is conjugate acid of codeinone. It is a conjugate acid of codeinone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(CC(=O)[O-])C[C@@](CC(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid.


The molecule <smiles>CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O</smiles> is a tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, a member of phenols, an organic heterotetracyclic compound and a tetracyclic triterpenoid.


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC(=C(C=C4)O)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a cyclodepsipeptide, a member of indoles, an organobromine compound and a member of catechols.


The molecule <smiles>OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1</smiles> <smiles>OC(=O)C1=CC(Cl)=C(Cl)C(Cl)=C1</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3,4 and 5 are substituted by chloro groups.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like. It is also related to or classified as alkylglucosinolic acid .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-).


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CCSC</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer).


The molecule <smiles>CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C</smiles> is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor.


The molecule <smiles>C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O</smiles> <smiles>C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O</smiles> is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is also related to or classified as substituted aniline , beta-diketone , aromatic ketone .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE.


The molecule <smiles>CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=CC=C1</smiles> is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is a trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an (8Z,11Z,14Z)-heptadecatrienoate.


The molecule <smiles>NC(=O)[C@@H]1CCC[NH2+]1</smiles> <smiles>NC(=O)[C@@H]1CCC[NH2+]1</smiles> is conjugate acid of L-prolinamide. It is a conjugate acid of L-prolinamide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .


The molecule <smiles>CCCCCCCC(=O)NC1=CC=CC=C1C(=O)O</smiles> is an amidobenzoic acid resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of anthranilic acid. It derives from an anthranilic acid and an octanoic acid. It is a conjugate acid of a N-octanoylanthranilate.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])F</smiles> is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-fluorobenzoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a carbohydrate acid, a monocarboxylic acid and a tetrasaccharide. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-).


The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl</smiles> is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid.


The molecule <smiles>COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl</smiles> is a member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as a vascular endothelial growth factor receptor antagonist, an orphan drug, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a fibroblast growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a monocarboxylic acid amide, an aromatic amide, a member of monochlorobenzenes, a member of cyclopropanes and a member of phenylureas. It is a conjugate base of a lenvatinib(1+).


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate . It is also related to or classified as epoxydocosapentaenoic acid .


The molecule <smiles>O1C(N([C@@H](C1)C(=O)C#CCCCCCCCCCCCCC)C(OC(C)(C)C)=O)(C)C</smiles> <smiles>O1C(N([C@@H](C1)C(=O)C#CCCCCCCCCCCCCC)C(OC(C)(C)C)=O)(C)C</smiles> is 3-oxazolidinecarboxylic acid, 2,2-dimethyl-4-(1-oxo-2-hexadecyn-1-yl)-, 1,1-dimethylethyl ester, (4s)-. It is also related to or classified as solanapyrone A  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O=C1C(N[C@H]2O[C@H]([C@H](O[C@H]3O[C@H]([C@@H](N(C)C)CC3)C)[C@@H]([C@H]2OC)O)C)=CC(=O)C4=C1C=C5C(=O)[C@]6(O)C7=C(O)C(=C(C)C=C7CC[C@@]6(C(C5=C4O)=O)OC)C(=O)OC</smiles> <smiles>O=C1C(N[C@H]2O[C@H]([C@H](O[C@H]3O[C@H]([C@@H](N(C)C)CC3)C)[C@@H]([C@H]2OC)O)C)=CC(=O)C4=C1C=C5C(=O)[C@]6(O)C7=C(O)C(=C(C)C=C7CC[C@@]6(C(C5=C4O)=O)OC)C(=O)OC</smiles> is Arenimycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(C)N</smiles> <smiles>CC(C)N</smiles> is A member of the class of  alkylamines that is propane carrying an amino group at position 2. It is also related to or classified as primary aliphatic amine  . It is also related to or classified as alkylamines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. It is a glycoside and a glycosylarabinose. It derives from a D-mannopyranose and a D-arabinofuranose.


The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is [(2S,3S)-6-methylsulfonyl-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[O-]C(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1</smiles> <smiles>[O-]C(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,3,5-trichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .


The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is an oxo monocarboxylic acid, a prostaglandins Falpha and a ketone. It has a role as an antiglaucoma drug and an antihypertensive agent.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCCSC</smiles> is A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. Its functional parent is pentylglucosinolate . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-]</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.


The molecule <smiles>C=1C(C(=CC(C1C)=O)O)=O</smiles> <smiles>C=1C(C(=CC(C1C)=O)O)=O</smiles> is A member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5. It is a conjugate acid of 2-oxido-5-methylquinone . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has a role as an antigen. It derives from a tetracosanoic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])OP(=O)([O-])[O-])O)O</smiles> is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-phosphoshikimic acid.


The molecule <smiles>C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> <smiles>C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is A monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)[O-])O)O</smiles> is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCSC</smiles> is A thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a conjugate acid of glucoerucin(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as thia-alkylglucosinolic acid .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).


The molecule <smiles>O=C1N(C(=O)C[C@H]1C)C(C(=O)OC)=C</smiles> <smiles>O=C1N(C(=O)C[C@H]1C)C(C(=O)OC)=C</smiles> is Versimide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C</smiles> <smiles>C=1C=C2C(=CC1)N(C=C2C[C@@H](C(C(C)CC)=O)O)C</smiles> is xenocyloin J. Its functional parent is xenocyloin B . It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .


The molecule <smiles>C1=CC=C(C=C1)NS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is a conjugate base of a benzenamine sulfate.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCSC</smiles> is A thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucoberteroin(1-) .  It is also related to or classified as organic sulfide  . It is also related to or classified as thia-alkylglucosinolic acid .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NAD zwitterion. It has the role of geroprotector . Its functional parent is deamido-NAD zwitterion . It is also related to or classified as NAD .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O)O</smiles> is a monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. It is a monosaccharide derivative, a 7-hydroxyflavonol, a pentahydroxyflavone, an alpha-L-rhamnoside and a glycosyloxyflavone. It derives from a gossypetin.


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)O</smiles> is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).


The molecule <smiles>COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).


The molecule <smiles>CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12</smiles> <smiles>CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12</smiles> is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has the role of hapten . It is also related to or classified as nitrile  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\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</smiles> is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O</smiles> is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines.


The molecule <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl</smiles> <smiles>C1=CC=C(C2=C1C(=CN2)C(C(C3=CNC=4C3=CC=CC4Cl)C(C(=O)O)=N)C(C(=O)O)=N)Cl</smiles> is A member of the class of indoles obtained by dimerisation of 2-imino-3-(7-chloroindol-3-yl)propanoic acid. Its functional parent is 2-imino-3-(indol-3-yl)propanoic acid . It is also related to or classified as ketimine  . It is also related to or classified as dicarboxylic acid , chloroindole .


The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC</smiles> is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.


The molecule <smiles>C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2</smiles> <smiles>C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2</smiles> is A member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). Its functional parent is trichloroacetaldehyde . Its functional parent is trans-cinnamamide . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as aminal  . It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines , thioureas .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C(/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-valyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).


The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CCCCCC/C=C\CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC/C=C\CCCCCCCCCCCC(O)=O</smiles> is an icosenoic acid having a cis- double bond at position 13. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as icosenoic acid .


The molecule <smiles>COC(=O)C1CCC(CN1)O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.


The molecule <smiles>C(C(C(=O)C(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has a role as a fundamental metabolite. It derives from a 2-oxoglutaric acid. It is a conjugate acid of an oxalatosuccinate(3-).


The molecule <smiles>OC(=O)C[C@H](N)CCCCCC</smiles> <smiles>OC(=O)C[C@H](N)CCCCCC</smiles> is 3R-Aminononanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol.


The molecule <smiles>C1CC(C=CC1CC(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate.


The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.


The molecule <smiles>O=C1C=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C</smiles> <smiles>O=C1C=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C</smiles> is TMC-256C1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC(=O)[C@@H]1CCCN1</smiles> <smiles>NC(=O)[C@@H]1CCCN1</smiles> is the carboxamide derivative of L-proline. It is also related to or classified as amino acid amide , pyrrolidinecarboxamide , L-proline derivative .


The molecule <smiles>C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCCOC(=O)C)=C\CCCCCCCC</smiles> is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is (9Z)-octadecen-1-ol . It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS(=N)(=O)CCC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid.


The molecule <smiles>OC(C(N)C(OC)=O)C</smiles> <smiles>OC(C(N)C(OC)=O)C</smiles> is Dl-threonine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> <smiles>O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 2-[4-[(3r,3ar,6s,6ar)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2</smiles> is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.


The molecule <smiles>CC[C@H](CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 18-HETE in which the 18-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 18(R)-HETE(1-).


The molecule <smiles>CC(CC#N)O</smiles> is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCC=C</smiles> is an alkenylglucosinolate that is the conjugate base of glucobrassicanapin. It is also related to or classified as alkenylglucosinolate .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate.


The molecule <smiles>C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C</smiles> <smiles>C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C</smiles> is A beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as beta-diketone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC</smiles> is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has a role as a mouse metabolite, an animal metabolite and a human xenobiotic metabolite. It is an enantiomer of a 17(R)-HDoHE.


The molecule <smiles>C1Oc2ccccc2O1</smiles> <smiles>C1Oc2ccccc2O1</smiles> is A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group. It is also related to or classified as benzodioxole  .


The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC</smiles> is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid.


The molecule <smiles>CCCCCCCCCCCCC(CC(CCCCC)=O)=O</smiles> <smiles>CCCCCCCCCCCCC(CC(CCCCC)=O)=O</smiles> is A beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as beta-diketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>OCN1C(=O)c2ccccc2C1=O</smiles> <smiles>OCN1C(=O)c2ccccc2C1=O</smiles> is A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. Its functional parent is phthalimide . It is also related to or classified as primary alcohol  . It is also related to or classified as phthalimides  .


The molecule <smiles>CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)N</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.


The molecule <smiles>O(C(=O)C(N)CCCC)C</smiles> <smiles>O(C(=O)C(N)CCCC)C</smiles> is Dl-norleucine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(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=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(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=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC(=[NH2+])NCC([O-])=O</smiles> <smiles>NC(=[NH2+])NCC([O-])=O</smiles> is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCC[C@@H]([C@@H](CO)O)O</smiles> is a nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucolimnanthin(1-) . It is also related to or classified as monomethoxybenzene , aralkylglucosinolic acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->3), (1->3) and (1->3), to the D-galactosyl residue distal to the reducing end is also attached an N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->6) linkage an N-acetyl-D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[O-]C([C@H](CSCC=O)[NH3+])=O</smiles> <smiles>[O-]C([C@H](CSCC=O)[NH3+])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as S-substituted L-cysteine  .


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](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O</smiles> <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O</smiles> is A glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is 2-(4-hydroxyphenyl)ethanol . It is also related to or classified as glycoside  . It is also related to or classified as phenols  . It is also related to or classified as glycosylglucose derivative .


The molecule <smiles>C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.


The molecule <smiles>CC1=CCC2(C1C2)C(C)C</smiles> is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.


The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.


The molecule <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN</smiles> <smiles>N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine . Its functional parent is D-glutamic acid . It is also related to or classified as dipeptide  .


The molecule <smiles>[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an inorganic ammonium salt of polyphosphate. It is used as a flame retardant and as a fertilizer. The chain length (n) of this polymer is variable and can be linear or branched. It has a role as a flame retardant, a fertilizer and a food emulsifier. It contains a polyphosphate.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC</smiles> is A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. Its functional parent is butylglucosinolate .  It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .


The molecule <smiles>O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO</smiles> <smiles>O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO</smiles> is A galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group. It is also related to or classified as galactoglycerolipid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC</smiles> is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. Its functional parent is glucotropeolin . It is also related to or classified as aralkylglucosinolate .


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)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=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[[(3S,9R,10R)-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-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C</smiles> <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C</smiles> is 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N</smiles> <smiles>N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N</smiles> is A member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as dihydrofolic acids .