The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-beta-D-muramic acid. Its functional parent is beta-muramic acid . It is a conjugate acid of N-acetyl-beta-muramate(1-) . It is also related to or classified as N-acetyl-D-muramic acid  .


The molecule <smiles>CCCCC=O</smiles> <smiles>CCCCC=O</smiles> is A saturated fatty aldehyde composed from five carbons in a straight chain. It has the role of plant metabolite . It is also related to or classified as saturated fatty aldehyde  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)OO</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=C4C(=NN3)C(=NC=N4)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate derived from formycin A. It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide, a C-glycosyl compound and a pyrazolopyrimidine. It derives from a formycin A.


The molecule <smiles>Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O</smiles> <smiles>Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O</smiles> is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is a conjugate acid of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>OC(C(O)CC([H])=O)CO</smiles> <smiles>OC(C(O)CC([H])=O)CO</smiles> is A hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is also related to or classified as deoxypentose  .  It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as triol .


The molecule <smiles>C1=CNN=C1</smiles> is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.


The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is an N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group. It is a N-acylpiperidine, a member of 1,3-thiazoles, a member of pyrazoles, an organofluorine compound, an isoxazoline and a tertiary carboxamide.


The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite . Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid .  It is also related to or classified as leukotriene  . It is also related to or classified as eoxin .


The molecule <smiles>CC1C(C(C(C(O1)OC2=CC(=C(C=C2)NC(=O)C3=C(N=CC=C3)Cl)C4=CC=C(C=C4)Cl)C(=O)O)O)O</smiles> is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is a conjugate base of an adenosine 5'-(hexahydrogen pentaphosphate).


The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite . Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid .  It is also related to or classified as leukotriene  . It is also related to or classified as eoxin .


The molecule <smiles>CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)O)C</smiles> is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate.


The molecule <smiles>C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetic acid. It is a conjugate acid of a pentetate(2-).


The molecule <smiles>NCCCC[C@H](N)C(O)=O</smiles> <smiles>NCCCC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid; the L-isomer of lysine. It has the role of micronutrient . It has the role of anticonvulsant . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-lysinate .  It is also related to or classified as lysine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as aspartate family amino acid , proteinogenic amino acid .


The molecule <smiles>CC1=CC(=C(C(=C1C(=O)O)O)C)O</smiles> is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.


The molecule <smiles>C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C</smiles> <smiles>C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has the role of metabolite . Its functional parent is glutathione . Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid .  It is also related to or classified as leukotriene  . It is also related to or classified as eoxin .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O</smiles> is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-histidine.


The molecule <smiles>NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate acid of (S)-NADHX(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])O)O)O)O)N</smiles> is tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an ADP-D-ribose 1''-phosphate.


The molecule <smiles>CC1=NC=C(C(=C1O)CN)CO.Cl</smiles> is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxaminium(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 6-trans-isomer of leukotriene B4. Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of 6-trans-leukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is a branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)Cl)C)F</smiles> is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a primary alpha-hydroxy ketone.


The molecule <smiles>N=1NN=C(C1C2=CC=CC=C2)C3=CC=CC=C3</smiles> <smiles>N=1NN=C(C1C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. Its functional parent is 2H-1,2,3-triazole . It is also related to or classified as benzenes , triazoles , ring assembly .


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F</smiles> is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.


The molecule <smiles>COc1ccc(CCC(O)=O)cc1OC</smiles> <smiles>COc1ccc(CCC(O)=O)cc1OC</smiles> is A monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , dimethoxybenzene .


The molecule <smiles>CC(C)(C(=O)c1cccnc1)c1cccnc1</smiles> <smiles>CC(C)(C(=O)c1cccnc1)c1cccnc1</smiles> is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has the role of diagnostic agent . It has the role of antimetabolite . It has the role of EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor . It is also related to or classified as aromatic ketone .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)S(=O)(=O)O</smiles> is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).


The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCC(O)=O</smiles> <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCC(O)=O</smiles> is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has the role of metabolite . Its functional parent is leukotriene B4 . It is also related to or classified as octadecatetraenedioic acid .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.


The molecule <smiles>C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).


The molecule <smiles>C1=NC2=NNN=C2C(=N1)N</smiles> is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3</smiles> is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and a photosensitizing agent. It contains a meso-tetrakis(N-methyl-4-pyridyl)porphine(4+).


The molecule <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O</smiles> <smiles>O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O</smiles> is A leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has the role of metabolite . Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of 20-oxoleukotriene B4(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  .   It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as polyunsaturated fatty acid , dihydroxy monocarboxylic acid , omega-oxo fatty acid .


The molecule <smiles>C1=CC=C(C=C1)CCO</smiles> is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes.


The molecule <smiles>C=1C=C(C(=CC1)C(C=2C=CC=CC2O)(C)C)O</smiles> <smiles>C=1C=C(C(=CC1)C(C=2C=CC=CC2O)(C)C)O</smiles> is A polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups. It is also related to or classified as polyphenol .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/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#35. It derives from an oscr#35. It is a conjugate acid of an oscr#35-CoA(4-).


The molecule <smiles>Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> <smiles>Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O</smiles> is A hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has the role of prodrug . It has the role of dopamine agonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>C1=CC=C(C(=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)C5(C6=CC(=C(C=C6OC7=CC(=C(C=C75)Cl)[O-])[O-])Cl)OC4=O)N(CC(=O)[O-])CC(=O)[O-]</smiles> is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O</smiles> is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid.


The molecule <smiles>CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC(O)=O</smiles> is A trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of 12(S)-HHTrE(1-) . It is also related to or classified as 12-HHTrE  .


The molecule <smiles>C[C@@H]\\1/C=C/C(=C/[C@H](C/C=C/C(=C\\CC[C@@H](/C=C/C=C/[C@@H]([C@H](OC(=O)/C(=C1)/C)/C(=C/C=C(\\C)/CNC(=O)[C@H](CO)NC=O)/C)C)OC)/C)OC)/C</smiles> is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has the role of Mycoplasma genitalium metabolite . It has the role of cofactor . It has the role of bone density conservation agent . It has the role of Escherichia coli metabolite . It has the role of human blood serum metabolite . It is also related to or classified as menaquinone  .


The molecule <smiles>CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-).


The molecule <smiles>CCCCC\C=C\C=C1\C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C\C=C1\C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). Its functional parent is prostaglandin A2 . It is also related to or classified as prostaglandins A  . It is also related to or classified as oxo monocarboxylic acid , cyclic ketone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleoyl-CoA.


The molecule <smiles>COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC</smiles> is a methoxyisoflavan that is (R)-isoflavan substituted by methoxy groups at positions 2' and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)[NH3+])O)O)O)O)[NH3+]</smiles> is an ammonium ion that is the trication of hygromycin B arising from protonation of the three amino groups; major species at pH 7.3. It is a conjugate acid of a hygromycin B.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a mammalian metabolite. It is a prostaglandins A and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin A3(1-).


The molecule <smiles>C[C@H]1C/C=C/[C@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O</smiles> is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol.


The molecule <smiles>CC(=N)NCCCC[C@H](N)C(O)=O</smiles> <smiles>CC(=N)NCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group. It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1=CC2=C(C=C1O)SC(=N2)C3=NC(=CS3)C(=O)O</smiles> is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, a member of phenols and a biaryl.


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol. It is a conjugate acid of 6-(alpha-D-glucosaminyl)-1D-myo-inositol . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>N1C(CCCC1=O)C([O-])=O</smiles> <smiles>N1C(CCCC1=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH2+]C)O</smiles> <smiles>C1(=CC(=C(O)C=C1)OC)[C@H](C[NH2+]C)O</smiles> is conjugate acid of L-metanephrine (N-methyl-L-normetanephrine); major microspecies at pH 7.3. It is a conjugate acid of L-Metanephrine . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C(CC)C(O)=O)O</smiles> <smiles>CC(C(CC)C(O)=O)O</smiles> is A 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is also related to or classified as secondary alcohol  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>C=N</smiles> is an aldimine and a one-carbon compound. It derives from a formaldehyde. It derives from a hydride of a methane.


The molecule <smiles>CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O</smiles> <smiles>CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine. It is a conjugate acid of N(6)-acetimidoyl-L-lysine . It is also related to or classified as alpha-amino-acid cation , carboxamidinium ion .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)O)(C)C)C</smiles> is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a tetracyclic triterpenoid and a limonoid.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)O)O)NC=O</smiles> is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.


The molecule <smiles>O=C(O)[C@@H]1N=C1C</smiles> <smiles>O=C(O)[C@@H]1N=C1C</smiles> is Azirinomycin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. It is a 2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.


The molecule <smiles>CCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxymyristoyl-CoA.


The molecule <smiles>OC(=O)c1cc(O)c2ccc(Cl)cc2n1</smiles> <smiles>OC(=O)c1cc(O)c2ccc(Cl)cc2n1</smiles> is A quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent .  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolinemonocarboxylic acid .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, an organic heterotetracyclic compound, a delta-lactone, an organochlorine compound, an enone and a tertiary alcohol.


The molecule <smiles>O=C(C(CC)C(O)=O)CC</smiles> <smiles>O=C(C(CC)C(O)=O)CC</smiles> is A 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively. It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>CCCCC(=O)C1CCCC=C1C(=O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a ketone and a cyclohexenecarboxylic acid.


The molecule <smiles>N=1C2=C(C=3N(C1N)N=C(N3)C=4OC=CC4)C=C(C=C2)Cl</smiles> <smiles>N=1C2=C(C=3N(C1N)N=C(N3)C=4OC=CC4)C=C(C=C2)Cl</smiles> is A member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has the role of central nervous system stimulant . It has the role of antineoplastic agent . It has the role of adenosine A2A receptor antagonist . It has the role of adenosine A1 receptor antagonist .    It is also related to or classified as organochlorine compound  . It is also related to or classified as triazoloquinazoline , furans , aromatic amine , primary amino compound , biaryl .


The molecule <smiles>C(CCNC[C@@H](CCN)O)C[C@@H](C(=O)[O-])N</smiles> is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is a conjugate base of a hypusine.


The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-). It is a tautomer of a 2-hydroxy-AMP.


The molecule <smiles>Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O</smiles> <smiles>Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O</smiles> is A hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin B4.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a glycine.


The molecule <smiles>CC1=C(C=CC=C1N=C=O)N=C=O</smiles> is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.


The molecule <smiles>[O-][N+]([O-])=O.OCC[NH+](CCO)CCO</smiles> <smiles>[O-][N+]([O-])=O.OCC[NH+](CCO)CCO</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has the role of protic solvent . It is also related to or classified as organoammonium salt , ionic liquid .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)O)O)CO)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronic acid]; major species at pH 7.3. It is a carbohydrate acid derivative anion and a polyanionic polymer. It derives from a hyaluronate.


The molecule <smiles>C1=CC(=CC(=C1)O)[N+](=O)[O-]</smiles> is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group.


The molecule <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of Hsp90 inhibitor . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CC(=CCC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)C</smiles> is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a geranyl diphosphate.


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4S3.C/C(=C/C(=O)C)/O.[Ir]</smiles> is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity.


The molecule <smiles>OC(C1CCCC1)C</smiles> <smiles>OC(C1CCCC1)C</smiles> is A secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclopentanes .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)NO</smiles> is a N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is a N-substituted amine and an aminobiphenyl. It derives from a biphenyl-4-amine.


The molecule <smiles>CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1</smiles> <smiles>CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has the role of herbicide . It has the role of cellulose synthesis inhibitor .  It is also related to or classified as isoxazoles  . It is also related to or classified as benzamides .


The molecule <smiles>[1HH]</smiles> is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It contains a proton.


The molecule <smiles>CC(C)C/C(/C(=O)O)=N\O</smiles> <smiles>CC(C)C/C(/C(=O)O)=N\O</smiles> is A monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). Its functional parent is isocaproic acid . It is also related to or classified as ketoxime  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)F</smiles> is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound.


The molecule <smiles>CC(C)CCC(O)=O</smiles> <smiles>CC(C)CCC(O)=O</smiles> is A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has the role of human metabolite . It is a conjugate acid of isocaproate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O</smiles> is a cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. It is a cyclohexadienediol and an organochlorine compound. It derives from a (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol and a 4'-chlorobiphenyl-2,3-diol.


The molecule <smiles>C(C(=O)C(=O)O)Br</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.


The molecule <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1</smiles> <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1</smiles> is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is also related to or classified as arenesulfonate oxoanion , diamino-1,3,5-triazine .


The molecule <smiles>COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)OC</smiles> is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]</smiles> is the anhydrous form of the tripotassium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C</smiles> is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has the role of antibacterial drug . It is a conjugate acid of nafcillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene. It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.


The molecule <smiles>[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C\C[C@@H](C)C[C@@H](C)C(\O)=C\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C\C[C@@H](C)C[C@@H](C)C(\O)=C\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O</smiles> is A very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has the role of calcium ionophore . It has the role of metabolite .  It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as enol  . It is also related to or classified as polyunsaturated fatty acid , cyclic ether .


The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)[C@@H]4[C@H](C[C@H](CC4=O)O)C</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.


The molecule <smiles>CCC(C)CO</smiles> <smiles>CCC(C)CO</smiles> is A primary alcohol that is  isopentane substituted by a hydroxy group at position 1. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as alkyl alcohol .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric 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 is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (16R)-16-hydroxymargaric acid. It is a conjugate acid of an ascr#30(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C27, very long straight-chain, saturated fatty acid. It has a role as a plant metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptacosanoate.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O</smiles> is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. Its functional parent is N-acetyl-beta-D-muramic acid . It is a conjugate acid of 1,6-anhydro-N-acetyl-beta-muramate . It is also related to or classified as anhydrohexose derivative .


The molecule <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1</smiles> <smiles>Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1</smiles> is A diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a conjugate acid of 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine . It is also related to or classified as arenesulfonic acid , diamino-1,3,5-triazine .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is a conjugate base of a (9Z,12Z)-3-oxolinoleoyl-CoA.


The molecule <smiles>C1C=CC2C1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8. It is an organic heterotricyclic compound, a member of pyridines, an organofluorine compound and a secondary amino compound.


The molecule <smiles>CCC(C)C</smiles> <smiles>CCC(C)C</smiles> is an alkane that is butane substituted by a methyl group at position 2. It has the role of refrigerant . It is also related to or classified as alkane  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O</smiles> is a cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and a member of catechols. It derives from a trans-4-coumaric acid.


The molecule <smiles>C[C@](CO)(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is a tautomer of a 2-methyl-L-serine.


The molecule <smiles>Cl[As](Cl)Cl</smiles> <smiles>Cl[As](Cl)Cl</smiles> is A arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has the role of genotoxin . It is also related to or classified as arsenic molecular entity , pnictogen halide .


The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@@H](/C(=C/CC1)/C)O)OC(=O)C3=C)C</smiles> is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.


The molecule <smiles>C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O</smiles> is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It derives from a daidzein.


The molecule <smiles>C=1(C(=C(N=C(C1C#N)N)SCC(=O)N)C#N)C2=CC=C(C=C2)OCC3CC3</smiles> <smiles>C=1(C(=C(N=C(C1C#N)N)SCC(=O)N)C#N)C2=CC=C(C=C2)OCC3CC3</smiles> is A member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has the role of adenosine A2B receptor agonist . It has the role of anti-inflammatory agent . It has the role of cardioprotective agent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as cyanopyridine , aromatic ether , aryl sulfide , aminopyridine , cyclopropanes .


The molecule <smiles>CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC</smiles> is an organophosphate insecticide and a dialkyl aryl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.


The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.


The molecule <smiles>[O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O</smiles> <smiles>[O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O</smiles> is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)OC</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a tiglic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O</smiles> is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid group. Major microspecies at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as leukotriene anion .


The molecule <smiles>C1=CNC=CC1=O</smiles> is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.


The molecule <smiles>CCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3 It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate base of a propanoyl-AMP.


The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has a role as a food acidity regulator. It contains a fumarate(2-).


The molecule <smiles>Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1</smiles> is A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has the role of estrogen receptor agonist . It is also related to or classified as nitrile  . It is also related to or classified as phenols  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Ikarisoside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has a role as a plant metabolite, an inhibitor, a hallucinogen and a oneirogen. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and an aromatic ether. It derives from an ibogamine. It is a conjugate base of an ibogaine(1+).


The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC</smiles> <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of 9,11,15-octadecatrienoate . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)[O-])O</smiles> is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin.


The molecule <smiles>[H][Sn](C)(C)C</smiles> <smiles>[H][Sn](C)(C)C</smiles> is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has the role of neurotoxin . It is also related to or classified as organotin compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group. It is a member of phenols, a monohydroxybenzoic acid and a methoxybenzoic acid. It derives from a 3-nonaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoate.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.


The molecule <smiles>OS(=O)(=O)c1ccccc1\N=N\c1ccccc1S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccccc1\N=N\c1ccccc1S(O)(=O)=O</smiles> is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a conjugate acid of 2,2'-disulfonatoazobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C</smiles> is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It derives from a naphthalene-1,3,5-trisulfonic acid.


The molecule <smiles>C(C(CO)(O)C)C</smiles> <smiles>C(C(CO)(O)C)C</smiles> is A  glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It is also related to or classified as glycol  .


The molecule <smiles>CCCCNS(=O)(=O)c1ccccc1</smiles> <smiles>CCCCNS(=O)(=O)c1ccccc1</smiles> is A sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has the role of neurotoxin . It has the role of plant metabolite . It is also related to or classified as sulfonamide  .


The molecule <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC</smiles> <smiles>[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC</smiles> is A C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. Its functional parent is octadeca-9,11-dienoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>C1=CC=C2C(=O)C=CC(=O)C2=C1</smiles> is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene.


The molecule <smiles>OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1</smiles> <smiles>OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1</smiles> is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has the role of iron chelator . It is a conjugate acid of ferrozine(2-) . It is also related to or classified as pyridines , arenesulfonic acid , 1,2,4-triazines .


The molecule <smiles>CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxyoctadecanoate that is the conjugate base of (9S,10R)-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-epoxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxyoctadecanoate.


The molecule <smiles>O=C1OC(C2=CC(OC)=C(O)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> <smiles>O=C1OC(C2=CC(OC)=C(O)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Territrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCNC(=O)C)C(C([O-])=O)[NH3+]</smiles> <smiles>C(CCNC(=O)C)C(C([O-])=O)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+).


The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C4=C([C@@H](O)CC4=O)C=C3C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C4=C([C@@H](O)CC4=O)C=C3C=C2O</smiles> is Lingustrone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal having 2E,4Z,6E,8E-double bond geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite.


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)N</smiles> is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.


The molecule <smiles>[H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> <smiles>[H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has the role of iron chelator . It is also related to or classified as organic sodium salt .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 6-O-phosphono-D-glucono-1,5-lactone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-D-Glcp-(1->3)-D-Galp.


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O</smiles> is a C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.


The molecule <smiles>[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has the role of NMR chemical shift reference compound . It has the role of reagent . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#24 and a (3R)-3,14-dihydroxymyristic acid.


The molecule <smiles>O[C@H](C/C=C\CCCCC)\C=C\C=C\CCC(=O)CCCC(O)=O</smiles> <smiles>O[C@H](C/C=C\CCCCC)\C=C\C=C\CCC(=O)CCCC(O)=O</smiles> is 6,7-dihydro-5-oxo-12-epi-LTB4. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>O=CC(CCCCCCCC=C)C</smiles> <smiles>O=CC(CCCCCCCC=C)C</smiles> is A monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is also related to or classified as 2-methyl-branched fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human metabolite. It is an O-tetradecanoylcarnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> <smiles>O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has the role of reagent . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 12-(phosphonooxy)octadecanoic acid.


The molecule <smiles>CC1=C(C=CC(=C1)S(=O)(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.


The molecule <smiles>C=1(C(CO)(O)C)C=CC=CC1</smiles> <smiles>C=1(C(CO)(O)C)C=CC=CC1</smiles> is A glycol that is cumene carrying two hydroxy substituents at positions 1 and 2. It is also related to or classified as glycol  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)C(C2=C(NC3=CC=CC=C32)Br)O)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.


The molecule <smiles>O1C([C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C(OC)=C(O)C4OC)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)CO</smiles> <smiles>O1C([C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C(OC)=C(O)C4OC)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)CO</smiles> is Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl</smiles> <smiles>O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl</smiles> is A hydrate that is the hemipentahydrate form of cadmium dichloride. It is also related to or classified as hydrate .


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


The molecule <smiles>C#C[C@H](O)/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCCCCCC/C=C/[C@@H](O)C#C</smiles> is an enyne that is (4E,15Z,21Z,32E)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne substituted by hydroxy groups at positions 3 and 34 (the 3R,34R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.


The molecule <smiles>CC(=O)N1CCC[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N1CCC[C@@H]1C(O)=O</smiles> is N-acetyl-D-proline. It is also related to or classified as pyrrolidinemonocarboxylic acid , N-acylpyrrolidine , D-proline derivative .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O</smiles> is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite.


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=C(OC)C(O)=CC3OC</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=C(OC)C(O)=CC3OC</smiles> is Lonchocarpan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> <smiles>[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine. It has the role of adenosine A2A receptor antagonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as furans , aromatic ether , quinazolines , quinoxaline derivative , aromatic amide .


The molecule <smiles>C[C@@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O</smiles> is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.


The molecule <smiles>CCCCCCCCC(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 a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydecanoic acid. It is a conjugate acid of a 2-hydroxydecanoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is the ammonium ion resulting from the protonation of the amino group of psychosine. It has a role as a human metabolite. It is a conjugate acid of a psychosine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).


The molecule <smiles>C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C</smiles> is a dihydrocarveol with (1S,2S,4S)-stereochemistry. It has a role as a plant metabolite. It is an enantiomer of a (-)-dihydrocarveol.


The molecule <smiles>Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> <smiles>Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> is A hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has the role of alpha1B-adrenoceptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has the role of human blood serum metabolite . It is a conjugate acid of N-acetyl-1-methyl-L-histidinate . It is also related to or classified as N-acetyl-L-amino acid , L-histidine derivative .


The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound.


The molecule <smiles>S(CCNC1CCCCC1)(O)(=O)=O</smiles> <smiles>S(CCNC1CCCCC1)(O)(=O)=O</smiles> is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has the role of Good's buffer substance .  It is also related to or classified as secondary aliphatic amine  . It is also related to or classified as alkanesulfonic acid .


The molecule <smiles>C1=CNC(=C1)C(=O)O</smiles> is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)[OH+]</smiles> is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.


The molecule <smiles>Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O</smiles> is A phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has the role of chelator . It is also related to or classified as arenesulfonic acid , phenanthrolines .


The molecule <smiles>[NH3+][C@H](Cc1ccccc1)C([O-])=O</smiles> <smiles>[NH3+][C@H](Cc1ccccc1)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C([C@H](C(=O)CO)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate.


The molecule <smiles>CCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is tridecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a tridecanoic acid.


The molecule <smiles>OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> <smiles>OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is A 1-monoglyceride in which the acyl group is specified as (9E)-octadecenoyl. Its functional parent is elaidic acid . It is also related to or classified as 1-acylglycerol 18:1  .


The molecule <smiles>CCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is tetradecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol, a fatty alcohol 14:0 and a primary alcohol.


The molecule <smiles>CC1=CC(=O)C(=C(C1=O)O)OC</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.


The molecule <smiles>C(CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.


The molecule <smiles>C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cystine anion. It is an enantiomer of a D-cystine. It is a tautomer of a L-cystine zwitterion.


The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antineoplastic agent . It has the role of immunological adjuvant . It has the role of allergen . It has the role of epitope . It has the role of antigen . Its functional parent is alpha-D-galactose . It is also related to or classified as N-acyl-beta-D-galactosylphytosphingosine  . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O</smiles> <smiles>CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O</smiles> is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. Its functional parent is menadione . It is a conjugate acid of menadione sulfonate . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>C=1C=CC=C(C1N)OS(O)(=O)=O</smiles> <smiles>C=1C=CC=C(C1N)OS(O)(=O)=O</smiles> is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2-aminophenol . It is a conjugate acid of 2-aminophenyl sulfate . It is also related to or classified as aryl sulfate , substituted aniline .


The molecule <smiles>C[C@H](/C=C/CC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.


The molecule <smiles>CC(C)c1ccccc1</smiles> <smiles>CC(C)c1ccccc1</smiles> is an alkylbenzene that is benzene carrying an isopropyl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>[Na+].[Na+].[O-][Se]([O-])=O</smiles> <smiles>[Na+].[Na+].[O-][Se]([O-])=O</smiles> is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has the role of nutraceutical . It is also related to or classified as inorganic sodium salt , selenite salt .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)O</smiles> is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It derives from a glycerol.


The molecule <smiles>CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> <smiles>CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\\C</smiles> is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It derives from a beta-D-gentiobiosyl crocetin and a gentiobiose.


The molecule <smiles>CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisol. It derives from a hydride of a pregnane.


The molecule <smiles>[Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O</smiles> <smiles>[Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O</smiles> is A hydrate that is the pentahydrate form of disodium selenite. It has the role of nutraceutical . It is also related to or classified as hydrate .


The molecule <smiles>C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2</smiles> is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is a conjugate acid of beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp(1-) . It is also related to or classified as galactosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate.


The molecule <smiles>[Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> <smiles>[Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. Its functional parent is menadione . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>S([C@@]1(N(C(=O)[C@@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@](OC)([C@H](SC)C=2C3=C(C=CC=C3)NC2)NC1=O)C)C(C)C)C</smiles> is Phaeosphaone B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5'-xanthylic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NO)[N+](=O)[O-]</smiles> is a member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.


The molecule <smiles>CCOC(=O)C(\Cl)=C\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O</smiles> <smiles>CCOC(=O)C(\Cl)=C\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O</smiles> is A carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has the role of herbicide . It is also related to or classified as ethyl ester  . It is also related to or classified as isoindoles , monochlorobenzenes .


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


The molecule <smiles>C(CCCC(=O)O)CC\C(=C\C(=O)O)\O</smiles> <smiles>C(CCCC(=O)O)CC\C(=C\C(=O)O)\O</smiles> is A dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is also related to or classified as enol  . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>CCCCC[C@H]1/C(=C/C=C/CCCCCCCC(=O)O)/O1</smiles> is a C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. It is a polyunsaturated fatty acid, an epoxy fatty acid and a long-chain fatty acid. It derives from an octadeca-9,11-dienoic acid.


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is N-arachidonoyl vanillylamine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc1ccccc1</smiles> <smiles>O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCc1ccccc1</smiles> is A prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antihypertensive agent . It has the role of antiglaucoma drug .  It is also related to or classified as prostaglandins Falpha  . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CC1=CCCC(=C)/C=C/[C@H](CC1)C(C)CC(=O)C=C(C)C</smiles> is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and an enone.


The molecule <smiles>[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(OC)C(=C5)OC)OC</smiles> <smiles>[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(OC)C(=C5)OC)OC</smiles> is A member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium.


The molecule <smiles>COC1=C(C=CC(=C1)C=O)O</smiles> is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes.


The molecule <smiles>CCCCOCCO</smiles> <smiles>CCCCOCCO</smiles> is A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has the role of protic solvent . It is also related to or classified as primary alcohol  . It is also related to or classified as glycol ether .


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=C(/C(=O)[O-])\\Cl)\\Cl</smiles> is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin D3.


The molecule <smiles>C1=CC=C(C=C1)C(=O)CBr</smiles> is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is an alpha-bromoketone and a member of acetophenones.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid.


The molecule <smiles>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. Its functional parent is decan-1-ol . It is also related to or classified as primary alcohol  . It is also related to or classified as fluorotelomer alcohol .


The molecule <smiles>C/C/1=C\\CC(/C=C/C(/C(=C/CC1)/C)O)(C)C</smiles> is a sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8). It is a sesquiterpenoid and a secondary alcohol. It derives from a hydride of a humulane.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C/C(/C)=C/C#N</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C/C(/C)=C/C#N</smiles> is Type III cyanolipid 18:3 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .