The molecule <smiles>C(C(C=C=C)=O)(=O)O</smiles> <smiles>C(C(C=C=C)=O)(=O)O</smiles> is A member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2. It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as allenes  . It is also related to or classified as enone  .


The molecule <smiles>CC[C@@H]1CNC(=O)\C(=C(/C)O)C1=O</smiles> <smiles>CC[C@@H]1CNC(=O)\C(=C(/C)O)C1=O</smiles> is A member of the class of  piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a  1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer).  It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has the role of Chaetomium metabolite . It is also related to or classified as piperidones .


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)O</smiles> is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin.


The molecule <smiles>COc1cccc2nnc3cccc(OC)c3c12</smiles> <smiles>COc1cccc2nnc3cccc(OC)c3c12</smiles> is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has the role of metabolite . It has the role of antimicrobial agent . It is also related to or classified as organic heterotricyclic compound , aromatic ether , azaarene .


The molecule <smiles>OC(=O)C(CCNC(=O)C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(O)=O)C(O)=O)N1C(=O)CCC1(O)C(O)=O</smiles> <smiles>OC(=O)C(CCNC(=O)C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(O)=O)C(O)=O)N1C(=O)CCC1(O)C(O)=O</smiles> is A tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has the role of siderophore . It is a conjugate acid of achromobactin . It is also related to or classified as N-acyl hemiaminal  . It is also related to or classified as tetracarboxylic acid .


The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It derives from a benzoic acid and an isobutanol.


The molecule <smiles>COc1cc(=O)oc(\C(CO)=C/C)c1CO</smiles> <smiles>COc1cc(=O)oc(\C(CO)=C/C)c1CO</smiles> is A member of the class of  2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has the role of antibacterial agent . It has the role of Chaetomium metabolite . It is also related to or classified as diol  . It is also related to or classified as 2-pyranones .


The molecule <smiles>Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has the role of plant metabolite . It is a conjugate acid of pelargonidin(1-) . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl</smiles> is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac.


The molecule <smiles>C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is a O-butenoyl-L-carnitine in which the acyl group is specified as crotonyl. It is an O-butenoyl-L-carnitine and a (2E)-enoyl-L-carnitine. It derives from a crotonic acid.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@@H](C[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C)OC(C)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@@H](C[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C)OC(C)=O</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite . It has the role of muscle relaxant . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as acetate ester  . It is also related to or classified as labdane diterpenoid , cyclic ether , cyclic ketone , diterpene glycoside .


The molecule <smiles>[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>COc1cc(=O)oc(\C(CO)=C\C)c1CO</smiles> <smiles>COc1cc(=O)oc(\C(CO)=C\C)c1CO</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has the role of antibacterial agent . It has the role of Chaetomium metabolite . It is also related to or classified as diol  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C(=O)OCC</smiles> is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester.


The molecule <smiles>C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)CO)C)C(=O)O)CO</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy groups at positions 6 and 7, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite . It has the role of muscle relaxant . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as acetate ester  . It is also related to or classified as labdane diterpenoid , cyclic ether , cyclic ketone , diterpene glycoside .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)CCC2=O)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite . It has the role of muscle relaxant . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as acetate ester  . It is also related to or classified as labdane diterpenoid , cyclic ether , cyclic ketone , diterpene glycoside .


The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a conjugate acid of pratensein(1-) . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O</smiles> is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It derives from a gallic acid.


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)CCC2=O)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CNCC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine.


The molecule <smiles>CCCCCCCCCC(OC(=O)[C@H](CCCCN(O)C=O)NC(=O)c1nc(oc1C)-c1ccccc1O)C(C)(C)C(=O)NC1CCCCN(O)C1=O</smiles> <smiles>CCCCCCCCCC(OC(=O)[C@H](CCCCN(O)C=O)NC(=O)c1nc(oc1C)-c1ccccc1O)C(C)(C)C(=O)NC1CCCCN(O)C1=O</smiles> is A  cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has the role of antimicrobial agent . It has the role of radical scavenger . It has the role of bacterial metabolite .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as cyclic hydroxamic acid , 1,3-oxazoles .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is cyanidin cation . It is also related to or classified as organic anion .


The molecule <smiles>C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5</smiles> is a hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has a role as an antineoplastic agent. It is a hydrazone, a member of imidazolidines and a member of anthracenes.


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1CO)\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1CO)\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C</smiles> is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. It derives from an oscr#25. It is a conjugate acid of an oscr#25-CoA(4-).


The molecule <smiles>[H][C@@]12C[C@H](C)[C@@]3([H])CC[C@](C)(NC=O)[C@@]4([H])CC[C@@]([H])([C@]1([H])[C@]34[H])[C@](C)([N+]#[C-])[C@H](C)C2</smiles> <smiles>[H][C@@]12C[C@H](C)[C@@]3([H])CC[C@](C)(NC=O)[C@@]4([H])CC[C@@]([H])([C@]1([H])[C@]34[H])[C@](C)([N+]#[C-])[C@H](C)C2</smiles> is A tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug .  It is also related to or classified as isocyanide  . It is also related to or classified as formamides , tetracyclic diterpenoid .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is cyanidin cation . It is also related to or classified as organic anion .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-galactose. Its functional parent is beta-D-galactose . It is also related to or classified as 2-deoxy-2-fluoro-D-galactopyranose  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide.


The molecule <smiles>CC(=O)OC/C=C/C1=CC=C(C=C1)O</smiles> is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of fungal metabolite .  It is also related to or classified as beta-D-xyloside  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> <smiles>Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has the role of antiprotozoal drug . It has the role of plant metabolite . It is a conjugate acid of pseudobaptigenin(1-) .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CCC(N)=O</smiles> <smiles>C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CCC(N)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is also related to or classified as acetamide  . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C/[C@H](O)[C@H](O)\C(C)=C\1</smiles> <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C/[C@H](O)[C@H](O)\C(C)=C\1</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC1=CC(=CC(=C1OC)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine.


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7 and 8 and an acetoxy group at position 4'. It is a tetramethoxyflavone and an acetate ester. It derives from a flavone.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](C\C=C\C(C)(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](C\C=C\C(C)(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of  Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of fungal metabolite .  It is also related to or classified as beta-D-xyloside  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetracosanoate . It is also related to or classified as 2-hydroxy fatty acid anion 24:0  . It is also related to or classified as very long-chain fatty acid anion  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@H](O)C1=C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CNC1=CC=NC(=O)N1</smiles> is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.


The molecule <smiles>C(CC(=O)NCCS(=O)(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an organosulfonate oxoanion resulting from the deprotonation of the sulfonic acid moiety of glutaurine zwitterion. The major species at pH 7.3. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate base of a glutaurine zwitterion.


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]2NC(=O)C)O)CO)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@@H](CC[C@H](O)C(C)(C)O)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@@H](CC[C@H](O)C(C)(C)O)C(O)=O</smiles> is A tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as diol  . It is also related to or classified as tetracyclic triterpenoid , oxo monocarboxylic acid .


The molecule <smiles>[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as amino-acid anion .


The molecule <smiles>CN1C(=O)C23CC4(C(Nc5ccccc45)N2C(=O)C1(CO)SS3)n1cc(CC23SSC(CO)(N(C)C2=O)C(=O)N3C)c2ccccc12</smiles> <smiles>CN1C(=O)C23CC4(C(Nc5ccccc45)N2C(=O)C1(CO)SS3)n1cc(CC23SSC(CO)(N(C)C2=O)C(=O)N3C)c2ccccc12</smiles> is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has the role of immunosuppressive agent . It has the role of Chaetomium metabolite .  It is also related to or classified as organic disulfide  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>CC(=O)N[C@@H](CCSC)C(=O)O</smiles> is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It is an enantiomer of a N-acetyl-D-methionine.


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O)CCO</smiles> is an icosanoid anion that is the conjugate base of 5,20-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5,20-DiHETE.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@@]3(C)[C@@]2([H])C[C@]2([H])O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@]32O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@@]3(C)[C@@]2([H])C[C@]2([H])O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@]32O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is pennogenin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena mannii, it exhibits anti-inflammatory  activity. It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is pennogenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as 17alpha-hydroxy steroid , spirostanyl glycoside , monosaccharide derivative .


The molecule <smiles>OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1</smiles> <smiles>OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1</smiles> is A 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It is also related to or classified as 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC(=O)\C=C/C2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC(=O)\C=C/C2=O</smiles> is A  cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of 6-sulfated N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.


The molecule <smiles>[H][C@]12OC(\C=C\C=C\C)=C3C4=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C4=CN(CC[C@@H]1O)[C@@]23[H]</smiles> <smiles>[H][C@]12OC(\C=C\C=C\C)=C3C4=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C4=CN(CC[C@@H]1O)[C@@]23[H]</smiles> is A organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . Its functional parent is 3-hydroxybutyric acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as cyclic ether , organonitrogen heterocyclic compound , organic heterotetracyclic compound , beta-diketone .


The molecule <smiles>OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1</smiles> <smiles>OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1</smiles> is A 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has the role of analgesic . It is also related to or classified as 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid  .


The molecule <smiles>C1=2C=3C=4[C@](N(C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)(CC1=CNC2C=CC3)[H].C(/C=C\C(O)=O)(O)=O</smiles> <smiles>C1=2C=3C=4[C@](N(C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)(CC1=CNC2C=CC3)[H].C(/C=C\C(O)=O)(O)=O</smiles> is Methylergonovine Maleate. It has the role of geroprotector . It is also related to or classified as ergoline alkaloid .


The molecule <smiles>CC(C)CC1C(=C(C(=O)N1)C(=O)C)O</smiles> is a pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is a pyrroline and a cyclic ketone.


The molecule <smiles>CCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose.


The molecule <smiles>COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1</smiles> <smiles>COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1</smiles> is A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of antileishmanial agent . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-glycyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine(2-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC\C=C/C2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\CC\C=C/C2=O</smiles> is A  cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)NC3=CC=CC=C3[N+](=O)[O-]</smiles> is a member of the class of benzamides that is N-(2-nitrophenyl)benzamide substituted by a chloro group at position 2 and a piperidin-1-ylsulfonyl group at position 5. It is a member of benzamides, a C-nitro compound, a sulfonamide, a member of piperidines and a member of monochlorobenzenes.


The molecule <smiles>CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O</smiles> is A polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It has the role of radical scavenger . Its functional parent is phloroglucinol . It is also related to or classified as polyphenol , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-triglycyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C\C=C\C2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C\C=C\C2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


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)CC(=O)CCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid. It is a conjugate acid of a 3-oxooctanedioyl-CoA(5-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#20 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#20.


The molecule <smiles>CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O</smiles> <smiles>CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O</smiles> is A polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is phloroglucinol . It is also related to or classified as polyphenol , methyl ketone , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-)  . It is also related to or classified as GDP-D-glucose(2-)  .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@@]1(C)O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@@]1(C)O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid). It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC(C)[C@@H](C(=O)O)O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid.


The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O)CCO</smiles> is a DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a 5-HETE. It is a conjugate acid of a 5,20-DiHETE(1-).


The molecule <smiles>C\C=C\C1OC(\C=C\C)C2=CC(O)C(=O)OC12</smiles> <smiles>C\C=C\C1OC(\C=C\C)C2=CC(O)C(=O)OC12</smiles> is A delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>[H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> <smiles>[H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated.  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 23,24-dihydrocucurbitacin .


The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4S3)CC</smiles> is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion.


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@]1(C)O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@]1(C)O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(O)O)C</smiles> is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.


The molecule <smiles>CCC(=O)C(C)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It derives from a valeric acid.


The molecule <smiles>CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has the role of metabolite . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of anti-HIV-1 agent . It has the role of anti-HSV-1 agent .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as macrodiolide , carbohydrate-containing antibiotic , fatty acid derivative .


The molecule <smiles>C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is also related to or classified as organic cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/26:0).


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C1=CC=C2C(=C1)NC(=S)S2</smiles> is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has a role as a carcinogenic agent and a metabolite. It is a member of benzothiazoles and an aryl thiol.


The molecule <smiles>COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O</smiles> <smiles>COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O</smiles> is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , xanthones .


The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O</smiles> is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-).


The molecule <smiles>[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C</smiles> <smiles>[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is also related to or classified as octahydronaphthalenes , selinene .


The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1</smiles> <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1</smiles> is A natural product found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO</smiles> is Amurensin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O</smiles> <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O</smiles> is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  .  It is also related to or classified as diester  . It is also related to or classified as xanthones .


The molecule <smiles>CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2]</smiles> is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).


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


The molecule <smiles>C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O</smiles> <smiles>C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O</smiles> is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively.  It is also related to or classified as phenazine  . It is also related to or classified as iminium betaine .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O</smiles> <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>[C@H]([C@@H](C(=O)N)O)(C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion.


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


The molecule <smiles>C[n+]1c2ccccc2nc2c(O)cccc12</smiles> <smiles>C[n+]1c2ccccc2nc2c(O)cccc12</smiles> is an organic cation resulting from the protonation of pyocyanin. It is a conjugate acid of pyocyanine . It is also related to or classified as organic cation , phenazines .


The molecule <smiles>[H][C@]12C[C@@H](O)C(CO)=CC(=O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> <smiles>[H][C@]12C[C@@H](O)C(CO)=CC(=O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is cyathin A3. It has the role of nerve growth factor stimulator . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C</smiles> <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1</smiles> <smiles>C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1</smiles> is A cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has the role of drug . It has the role of metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as polyol , cinnamate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O</smiles> <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O</smiles> is A member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .


The molecule <smiles>CC(N1C[C@](C[C@@]1([H])C(=O)O)([H])O)=O</smiles> <smiles>CC(N1C[C@](C[C@@]1([H])C(=O)O)([H])O)=O</smiles> is oxaceprol. It has the role of anti-inflammatory drug . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2</smiles> is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.


The molecule <smiles>O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is (-)-homoisocitric acid. It is a conjugate acid of (-)-homoisocitrate(3-) . It is also related to or classified as homoisocitric acid  .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)[O-])N</smiles> is an optically active form of glutaminate having L-configuration. It is a glutaminate and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamine. It is an enantiomer of a D-glutaminate.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O</smiles> is an amino tetrasaccharide consisting of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2). It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).


The molecule <smiles>CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42</smiles> is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound.


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


The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)COC(=O)C</smiles> is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and an acetate ester. It derives from an erucifoline.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC</smiles> is 5,6,3',4'-Tetrahydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9R,10R)-16-(dimethylamino)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC</smiles> is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O</smiles> is Hibiscetin 3,7,4'-trimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is an organophosphate oxoanion and an aldoheptose phosphate. It is a conjugate base of a D-glycero-D-manno-heptose 7-phosphate.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O</smiles> is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1</smiles> <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1</smiles> is A member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 14beta-hydroxy steroid , cardenolides .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[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)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .


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


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)/C=C/CCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-).


The molecule <smiles>OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> <smiles>OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile. It is also related to or classified as nitrile  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as thiol  .   It is also related to or classified as difluorobenzene  . It is also related to or classified as pyridines , aromatic ether , triazoles .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)O)N</smiles> is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is a N(5)-acyl-L-ornithine, an acetyl-L-ornithine and a N(5)-acetylornithine.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)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)O)[H])[H])(CC[C@@]4([C@H](C)CC[C@@H](C(C)C)O)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 24-hydroxy steroid , cholestanoid .


The molecule <smiles>CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2</smiles> is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.


The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O</smiles> <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O</smiles> is A member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O</smiles> is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-).


The molecule <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2</smiles> <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2</smiles> is A nucleobase adduct that is the 2-oxo derivative of 1,N(2)-ethenoguanine. Its functional parent is guanine . It is also related to or classified as oxopurine .


The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al. It has the role of bile acid metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 24-hydroxy steroid , 26-oxo steroid .


The molecule <smiles>[O-]C(=O)[C@H](O)CCCCCC</smiles> <smiles>[O-]C(=O)[C@H](O)CCCCCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyoctanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyoctanoate  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an ascr#27(1-).


The molecule <smiles>O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> <smiles>O[C@@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (R)-enantiomer of fluoxytioconazole (thione). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile  .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C=3C(O)=CC(O)=C(OC)C3)C(O)=CC(O)=C2OC</smiles> is 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OCC#N</smiles> <smiles>OCC#N</smiles> is an cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group. It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O</smiles> is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).


The molecule <smiles>NC1=CC2=C(C=C1)N=CN=C2NCCC1=CC=C(OC2=CC=CC=C2)C=C1</smiles> <smiles>NC1=CC2=C(C=C1)N=CN=C2NCCC1=CC=C(OC2=CC=CC=C2)C=C1</smiles> is A member of the class of quinazolines that is quinazoline substituted by [2-(4-phenoxyphenyl)ethyl]amino and amino groups at positions 4 and 6, respectively. It is an inhibitor of NF-kappaB signal transduction pathway and exhibits protective effects in oncology, cardiovascular disease and parasite invasion. It has the role of antiparasitic agent . It has the role of antineoplastic agent . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It is also related to or classified as benzenes , aromatic ether , quinazolines , primary amino compound , secondary amino compound .


The molecule <smiles>CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has the role of analgesic . It has the role of antirheumatic drug . It has the role of cardiotonic drug . It has the role of peripheral nervous system drug . It has the role of human metabolite . Its functional parent is propionic acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>[H]C1(CC(O)CCC1CCCO)C1=CC=C(C=C1O)C(C)(C)CCCCCC</smiles> <smiles>[H]C1(CC(O)CCC1CCCO)C1=CC=C(C=C1O)C(C)(C)CCCCCC</smiles> is the (-)-enantiomer of CP-55940. It has the role of CB2 receptor agonist . It has the role of CB1 receptor agonist . It has the role of neuroprotective agent .  It is also related to or classified as 2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol  . It is also related to or classified as synthetic cannabinoid .


The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an organic hydroxy compound. It derives from a midazolam.


The molecule <smiles>CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O</smiles> is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.


The molecule <smiles>CCN/1C2=CC=CC=C2S\C1=C\C=C\C=3C(C)(C)C4=CC=CC=C4[N+]3C.[I-]</smiles> <smiles>CCN/1C2=CC=CC=C2S\C1=C\C=C\C=3C(C)(C)C4=CC=CC=C4[N+]3C.[I-]</smiles> is AC-93253 iodide. It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has the role of human metabolite . Its functional parent is glutaric acid . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA.


The molecule <smiles>[H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O</smiles> <smiles>[H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O</smiles> is an iminium ion resulting from the protonation of the imine group of tetrodotoxin; major species at pH 7.3. It is a conjugate acid of tetrodotoxin . It is also related to or classified as iminium ion .


The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)[O-]</smiles> is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-38547. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as sophoroside  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3[O-])OC(=O)C=C4OC)C)O</smiles> is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A.


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)C</smiles> is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an acetate ester, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>[O-]C(=O)[C@H](O)CCCC</smiles> <smiles>[O-]C(=O)[C@H](O)CCCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyhexanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyhexanoate  .


The molecule <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O</smiles> <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O</smiles> is A sesquiterpenoid that is (8aR)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a 1-carboxyethylidene group at position 1, hydroxy groups at positions 3 and 4, and methyl groups at positions 3a and 6 (the 3R,3aR,4S,8aR-diastereomer). It has the role of Aspergillus metabolite . It is a conjugate acid of asperaculane G(1-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> <smiles>C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. Its functional parent is sirohydrochlorin . It is a conjugate acid of nickel-sirohydrochlorin(8-) . It is also related to or classified as metalloporphyrin , nickel coordination entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[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)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


The molecule <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O</smiles> <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of (R)-norlaudanosoline . It is also related to or classified as benzyltetrahydroisoquinoline .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H]</smiles> <smiles>C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H]</smiles> is A member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. Its functional parent is glycolaldehyde . It is a conjugate acid of glycolaldehyde triphosphate(4-) . It is also related to or classified as aldehyde  . It is also related to or classified as organic triphosphate .


The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC\C=C/CCC(C)=O</smiles> <smiles>CCC\C=C/CCC(C)=O</smiles> is A 5-nonen-2-one in which the double bond adopts a cis-configuration. It is also related to or classified as 5-nonen-2-one  .


The molecule <smiles>CC1=C2C(=C3C=C(C=CC3=NC2=NN1)OC)NCCOCCO</smiles> is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, an aromatic ether, an aromatic amine, a secondary amino compound and a primary alcohol.


The molecule <smiles>COc1cc(O)cc(OC)c1C(C)=O</smiles> <smiles>COc1cc(O)cc(OC)c1C(C)=O</smiles> is A monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone , dimethoxybenzene .


The molecule <smiles>CCC\C=C\CCC(C)=O</smiles> <smiles>CCC\C=C\CCC(C)=O</smiles> is A 5-nonen-2-one in which the double bond adopts a trans-configuration. It has the role of flavouring agent . It is also related to or classified as 5-nonen-2-one  .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(CCCC1(C)C)CO</smiles> is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.


The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O</smiles> <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O</smiles> is A secondary ammonium ion that is the conjugate acid of aculene B, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of aculene B . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O</smiles> <smiles>N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. Its functional parent is indole-3-acetonitrile . Its functional parent is L-cysteinylglycine . It is also related to or classified as nitrile  .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , S-conjugate .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N</smiles> is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion.


The molecule <smiles>[Pa]</smiles> <smiles>[Pa]</smiles> is protactinium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C=1C=CC=C2C(=CNC12)CC[NH+](C)C</smiles> <smiles>C=1C=CC=C2C(=CNC12)CC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N,N-dimethyltryptamine . It is also related to or classified as tryptamines .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O</smiles> is a benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzazepine, a dicarboxylic acid monoester, an ethyl ester and a lactam. It derives from a benazeprilat. It is a conjugate base of a benazepril(1+).


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(=CC=CC=C1)C=S</smiles> <smiles>C1(=CC=CC=C1)C=S</smiles> is A thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is also related to or classified as benzenes , thioaldehyde .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)CO</smiles> is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.


The molecule <smiles>C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-]</smiles> <smiles>C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-]</smiles> is (5Z)-3-(3,4-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-5-oxo-2,5-dihydrofuran-3-olate. Its functional parent is aspulvinone E(1-) . It is also related to or classified as organic anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate.


The molecule <smiles>C1(=O)N2C(=NC3=C1N=CN3)NC=C2CC(CCCCC)=O</smiles> <smiles>C1(=O)N2C(=NC3=C1N=CN3)NC=C2CC(CCCCC)=O</smiles> is A nucleobase adduct that is 1,N(2)-ethenoguanine substituted by a 2-oxo-heptyl group at positions 7. Its functional parent is guanine . It is also related to or classified as imidazopurine .


The molecule <smiles>C1(=CC=CC=C1)CS</smiles> <smiles>C1(=CC=CC=C1)CS</smiles> is A thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has the role of plant metabolite .  It is also related to or classified as thiol  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38551. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is a member of 2-benzofurans, an organobromine compound, an organosulfonic acid and a member of phenols. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-).


The molecule <smiles>OC(=O)CCCCC(S)CCS</smiles> <smiles>OC(=O)CCCCC(S)CCS</smiles> is A  thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has the role of antioxidant . It has the role of neuroprotective agent . It has the role of human metabolite . Its functional parent is octanoic acid . It is a conjugate acid of dihydrolipoate . It is also related to or classified as thio-fatty acid .


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


The molecule <smiles>C[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 nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is a conjugate base of a CMP-N,N-diacetyllegionaminic acid.


The molecule <smiles>S(CCC(=O)[O-])([O-])=O</smiles> <smiles>S(CCC(=O)[O-])([O-])=O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfinate oxoanion  .


The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>[Es]</smiles> <smiles>[Es]</smiles> is einsteinium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


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


The molecule <smiles>CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5</smiles> is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N</smiles> is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> is cyclopentyl-[(2S,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)O</smiles> <smiles>N[C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. Its functional parent is L-cysteinylglycine . It is also related to or classified as N-hydroxyimidothioate  .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , S-conjugate .


The molecule <smiles>CC(=CC(=O)NCC(=O)O)C</smiles> is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.


The molecule <smiles>C1=C([N+](=CN1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N</smiles> is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole.