The molecule <smiles>C1=CC(=C(C(=C1)Cl)C#N)Cl</smiles> is a nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. It has a role as a herbicide, an agrochemical, a cellulose synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a nitrile and a dichlorobenzene. It derives from a benzonitrile.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.


The molecule <smiles>[H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C</smiles> <smiles>[H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C</smiles> is A a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as isocoumarins , primary amino compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of maltose 1-phosphate(2-) . It is also related to or classified as maltose phosphate .


The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</smiles> is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC)C=C3)CO</smiles> is Desoxyrhaponticin. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCC#C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCC#C</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. Its functional parent is but-3-yn-1-ol . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>Cc1cc(O)c2C(=O)C3=C(C[C@H](O)[C@H](O)[C@@H]3O)C(=O)c2c1</smiles> <smiles>Cc1cc(O)c2C(=O)C3=C(C[C@H](O)[C@H](O)[C@@H]3O)C(=O)c2c1</smiles> is A carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as p-quinones , carbotricyclic compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C</smiles> is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> is Leucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(C=1N=NC=2N(N=C(C2)C)C1C)C</smiles> <smiles>O=C(C=1N=NC=2N(N=C(C2)C)C1C)C</smiles> is 1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethan-1-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>[H][C@@]12CCc3cc(C(C)C)c(OC(=O)C=C(C)C)c(O)c3[C@@]1(C)CCC[C@]2(C)COC(=O)c1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]12CCc3cc(C(C)C)c(OC(=O)C=C(C)C)c(O)c3[C@@]1(C)CCC[C@]2(C)COC(=O)c1ccc(O)c(O)c1</smiles> is Plectranthol B. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> <smiles>CCCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> is the alpha-amino acid ester that is the phenyl ester of N-formylated L-norleucine. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CC(C)c1cc2C=C[C@@]3(C)C(=CCC[C@]3(C)COC(=O)c3ccc(O)c(O)c3)c2c(O)c1O</smiles> <smiles>CC(C)c1cc2C=C[C@@]3(C)C(=CCC[C@]3(C)COC(=O)c3ccc(O)c(O)c3)c2c(O)c1O</smiles> is Plectranthol A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CSCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> <smiles>CSCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> is the alpha-amino acid ester that is the phenyl ester of N-formylated L-methionine. It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-methionine derivative .


The molecule <smiles>CCCCCCCCCCCCC(C)(C(CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. It is a branched-chain fatty acid, a long-chain fatty acid, a 3-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a hexadecanoic acid.


The molecule <smiles>[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is meso-tartrate(1-). It is a conjugate acid of meso-tartrate(2-) . It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])C[C@H](O)[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])C[C@H](O)[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@@H]1O</smiles> is Platycodon saponin 2. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C</smiles> is A tunaxanthin that consists of epsilon,epsilon-carotene bearing hydroxy substituents at positions 3 and 3' (the 3S,3'S,6S,6'S-diastereomer). It is also related to or classified as tunaxanthin  .


The molecule <smiles>C(CS(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a hypotaurocyamine.


The molecule <smiles>OCCC#C</smiles> <smiles>OCCC#C</smiles> is A terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as butyn-1-ols .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(CO)CO</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(CO)CO</smiles> is Platycodon saponin 1. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .


The molecule <smiles>CC(C)Nc1ccc(Nc2ccccc2)cc1</smiles> <smiles>CC(C)Nc1ccc(Nc2ccccc2)cc1</smiles> is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has the role of antioxidant . It has the role of allergen . It is also related to or classified as N-substituted diamine .


The molecule <smiles>CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O</smiles> is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone and a monohydroxypyridine.


The molecule <smiles>O[C@H]1C([C@@]2([C@](C3[C@](C4C(C([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C)C)=CC3)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(OC(=O)C)(C)C</smiles> <smiles>O[C@H]1C([C@@]2([C@](C3[C@](C4C(C([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C)C)=CC3)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(OC(=O)C)(C)C</smiles> is (1S,2S,8xi,9beta,16alpha,17xi)-1-(beta-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O</smiles> is A keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has the role of mouse metabolite . It is also related to or classified as keto-disaccharide .


The molecule <smiles>CC(C)([C@@H](CC\C(=C\CC\C(=C\CC\C(\C)=C\CC1=CC(=O)C=C(C)C1=O)\C)\C)O)O</smiles> <smiles>CC(C)([C@@H](CC\C(=C\CC\C(=C\CC\C(\C)=C\CC1=CC(=O)C=C(C)C1=O)\C)\C)O)O</smiles> is Plastoquinone 2. It has the role of metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C</smiles> is the pivalate thioester of tixocortol. It has the role of anti-allergic agent . It has the role of allergen . It has the role of glucocorticoid receptor agonist . Its functional parent is tixocortol . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as pivalate ester  .  It is also related to or classified as thioester  . It is also related to or classified as corticosteroid .


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).


The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. It is a dimethoxybenzene, a monosaccharide derivative, a methoxycinnamic acid and a beta-D-glucoside. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.


The molecule <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C(C)=C\Cc1cc(O)cc(C)c1O</smiles> <smiles>C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\C(C)=C\Cc1cc(O)cc(C)c1O</smiles> is Plastoquinone 1. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS</smiles> is A steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has the role of glucocorticoid receptor agonist . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , steroid sulfide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine.


The molecule <smiles>CCCCCCCCCCCCCCCN(C)Cc1ccccc1</smiles> <smiles>CCCCCCCCCCCCCCCN(C)Cc1ccccc1</smiles> is Piptamine(antibiotic). It has the role of metabolite . It is also related to or classified as aromatic amine .


The molecule <smiles>CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O</smiles> is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has the role of dye . It has the role of allergen . Its functional parent is azobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as monoazo compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and a hexadecanoic acid.


The molecule <smiles>O=C(\C=C/[C@@H]1[C@@H](\C=C\c2ccc3OCOc3c2)[C@@H]([C@H]1c1ccc2OCOc2c1)C(=O)N1CCCCC1)N1CCCCC1</smiles> <smiles>O=C(\C=C/[C@@H]1[C@@H](\C=C\c2ccc3OCOc3c2)[C@@H]([C@H]1c1ccc2OCOc2c1)C(=O)N1CCCCC1)N1CCCCC1</smiles> is Pipercyclobutanamide A(rel). It has the role of metabolite . It is also related to or classified as cyclobutanes , benzodioxoles .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O</smiles> <smiles>CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O</smiles> is an ammonium betaine in which the the ammonium nitrogen is substituted by two methyl groups and a lauramidopropyl group.  It is the major (>50%) component of cocamidopropyl betaine. It has the role of surfactant . It is also related to or classified as ammonium betaine .


The molecule <smiles>CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)CCC#C</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)CCC#C</smiles> is A trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. Its functional parent is but-3-yn-1-ol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>COc1cc(O)cc(\C=C\c2cccc(OC)c2OC)c1</smiles> <smiles>COc1cc(O)cc(\C=C\c2cccc(OC)c2OC)c1</smiles> is A stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from  Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as stilbenoid , methoxybenzenes .


The molecule <smiles>C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has a role as a hepatoprotective agent, an antiviral agent and a fungal metabolite. It is a 3beta-sterol, a primary allylic alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.


The molecule <smiles>C(C)(SC1=C(OCC1)C)=O</smiles> <smiles>C(C)(SC1=C(OCC1)C)=O</smiles> is A member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has the role of flavouring agent .  It is also related to or classified as thioacetate ester  . It is also related to or classified as dihydrofuran .


The molecule <smiles>COc1cc(O)cc(\C=C\c2cccc(O)c2OC)c1</smiles> <smiles>COc1cc(O)cc(\C=C\c2cccc(O)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as polyphenol , stilbenoid , methoxybenzenes .


The molecule <smiles>CC(O)C(=O)c1ccccc1</smiles> <smiles>CC(O)C(=O)c1ccccc1</smiles> is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. Its functional parent is propiophenone . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine It derives from a 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-).


The molecule <smiles>OC(=O)CCS</smiles> <smiles>OC(=O)CCS</smiles> is A mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has the role of algal metabolite . It is a conjugate acid of 3-mercaptopropionate . It is also related to or classified as mercaptopropanoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(O)c(OC)c2OC)c1</smiles> <smiles>COc1cc(O)cc(\C=C\c2ccc(O)c(OC)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as polyphenol , stilbenoid , methoxybenzenes .


The molecule <smiles>CC(=O)C(=O)c1ccccc1</smiles> <smiles>CC(=O)C(=O)c1ccccc1</smiles> is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has the role of plant metabolite . It is also related to or classified as alpha-diketone , aromatic ketone .


The molecule <smiles>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 an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoyl-CoA and a 3-oxooctanoic acid. It is a conjugate acid of a 3-oxooctanoyl-CoA(4-).


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)N)N</smiles> is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-glutamine derivative and an amino acid amide.


The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(OC)c(O)c2OC)c1</smiles> <smiles>COc1cc(O)cc(\C=C\c2ccc(OC)c(O)c2OC)c1</smiles> is A  stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as polyphenol , stilbenoid , methoxybenzenes .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


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


The molecule <smiles>O=C(O)CNC(=N)N</smiles> <smiles>O=C(O)CNC(=N)N</smiles> is the N-amidino derivative of glycine. It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of bacterial metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of guanidinoacetate . It is also related to or classified as guanidinoacetic acids .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])O</smiles> is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It derives from a butyrate. It is a conjugate base of a carnitinium.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is a conjugate acid of (9Z,12Z,15Z,18Z)-tetracosatetraenoate . It is also related to or classified as omega-6 fatty acid , tetracosatetraenoic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>C[C@H](N)c1nc(C)c(O)n1CC(O)=O</smiles> <smiles>C[C@H](N)c1nc(C)c(O)n1CC(O)=O</smiles> is A hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is also related to or classified as monocarboxylic acid , primary amino compound , hydroxyimidazole , imidazoles .


The molecule <smiles>CC(C)=CCC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O</smiles> is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor .  It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. Its functional parent is (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid . It is a conjugate acid of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>CCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA.


The molecule <smiles>O=C(N1CCC(N2C=3C(NC2=O)=CC=CC3)CC1)C[C@H]4[C@H](CNCC4)CC5=NOC(=C5)CCCC</smiles> <smiles>O=C(N1CCC(N2C=3C(NC2=O)=CC=CC3)CC1)C[C@H]4[C@H](CNCC4)CC5=NOC(=C5)CCCC</smiles> is 1-[1-({(3r,4s)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-4-piperidinyl}acetyl)-4-piperidinyl]-1,3-dihydro-2h-benzimidazol-2-one. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc(O)c2C(=O)C3=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)Oc12</smiles> <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc(O)c2C(=O)C3=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)Oc12</smiles> is A member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has the role of metabolite . It has the role of antitubercular agent . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as xanthones , biaryl .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C(CC(=O)O)C(=O)C[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of a 5-aminolevulinic acid.


The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]6(COC(C)=O)Oc45)c3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]6(COC(C)=O)Oc45)c3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O</smiles> is A member of the class of  xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has the role of metabolite . It has the role of antitubercular agent . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as xanthones , biaryl .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has the role of mouse metabolite . It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>C(C[Se]CC(C(=O)O)N)C(C(=O)O)N</smiles> is a member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is a member of cystathionines and a selenoamino acid.


The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13C(=O)\C=C\[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13C(=O)\C=C\[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .   It is also related to or classified as macrocycle  . It is also related to or classified as cytochalasin , organic heterotricyclic compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O</smiles> is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.


The molecule <smiles>CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (2S)-2-methylacyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O</smiles> is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.


The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)C[C@@H](CO)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as cytochalasin , macrolide antibiotic , organic heterotricyclic compound .


The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)OC</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin A.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A  methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> is Apigenin 7-O-(2G-rhamnosyl)gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)[C@@H](O)[C@@H](C)C\C(C)=C\2</smiles> <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)[C@@H](O)[C@@H](C)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of antineoplastic agent . It has the role of fungal metabolite . It is also related to or classified as cytochalasin , macrolide antibiotic , organic heterotricyclic compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has the role of mouse metabolite . Its functional parent is all-cis-octadeca-6,9,12,15-tetraenoic acid . It is a conjugate acid of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as stearidonoyl bioconjugate  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.


The molecule <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 2-amino-4,6-dinitrotoluene beta-D-glucoside. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as nitrotoluene .


The molecule <smiles>[Bi+3].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]</smiles> <smiles>[Bi+3].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]</smiles> is Bismut(III)-nitrat. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic nitrate salt .


The molecule <smiles>[H]C(=Cc1cccc(O)c1)C(O)=O</smiles> <smiles>[H]C(=Cc1cccc(O)c1)C(O)=O</smiles> is A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 3-coumarate . It is also related to or classified as coumaric acid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO</smiles> is cis-Mulberroside A. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid anion that is the conjugate base of domoic acid, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is 7,4'-Dihydroxyflavone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C(NO)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C(NO)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O</smiles> is S-(2,4-dinitro-6-hydroxylaminotoluyl)glutathione (1-). It is also related to or classified as S-substituted glutathione  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CSCC[C@@H]([NH3+])C([O-])=O</smiles> <smiles>CSCC[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  . It is also related to or classified as methionine zwitterion  .


The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> is 3''-O-Caffeoylcosmosiin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is a conjugate acid of 10-deoxymethymycin . It is also related to or classified as ammonium ion derivative , organic molecular entity .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2OC(=C[C@@H]([C@H]2OS(O)(=O)=O)O)C(=O)O)CO)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2OC(=C[C@@H]([C@H]2OS(O)(=O)=O)O)C(=O)O)CO)O</smiles> is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is a conjugate acid of HP_dp02_0008(3-) . It is also related to or classified as unsaturated heparin disaccharide , sulfamic acids , oligosaccharide sulfate .


The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is a conjugate acid of heparin disaccharide I-S(4-) . It is also related to or classified as unsaturated heparin disaccharide , oligosaccharide sulfate , monocarboxylic acid .


The molecule <smiles>CSCC[C@@H]([NH3+])C(O)=O</smiles> <smiles>CSCC[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of methioninium. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of D-methionine . It is also related to or classified as methioninium  .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is also related to or classified as heparin tetrasaccharide , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 11. It has the role of animal metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>C=N</smiles> <smiles>C=N</smiles> is methanimine. Its functional parent is formaldehyde . It is also related to or classified as aldimine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin tetrasaccharide , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>OCC1C(CC=2C(C1C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3)=CC(O)=C(OC)C2)CO</smiles> <smiles>OCC1C(CC=2C(C1C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3)=CC(O)=C(OC)C2)CO</smiles> is Isolariciresinol 4'-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O</smiles> is A heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is also related to or classified as heparin pentasaccharide , oligosaccharide sulfate , amino pentasaccharide .


The molecule <smiles>[C@@H](C(OCC)=O)(CS)N.Cl</smiles> <smiles>[C@@H](C(OCC)=O)(CS)N.Cl</smiles> is Ethyl L-cysteine hydrochloride. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Quercetin 3-glucosyl-(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNAc-GlcA-GlcNS6S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1</smiles> is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Myricetin 3-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OS(O)(=O)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OS(O)(=O)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin hexasaccharide , oligosaccharide sulfate , amino hexasaccharide .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C([N+](=O)[O-])C=C(C=C1[N+]([O-])=O)NO</smiles> <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C([N+](=O)[O-])C=C(C=C1[N+]([O-])=O)NO</smiles> is S-(2,6-dinitro-4-hydroxylaminotoluyl)glutathione (1-). It is also related to or classified as S-substituted glutathione  . It is also related to or classified as C-nitro compound .


The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is also related to or classified as heparin octasaccharide , oligosaccharide sulfate , amino octasaccharide .


The molecule <smiles>O1C(OC2=C(OC)C=C(C(O)C(OC3=C(O)C=C(CCCO)C=C3)CO)C=C2)C(O)C(O)C(O)C1</smiles> <smiles>O1C(OC2=C(OC)C=C(C(O)C(OC3=C(O)C=C(CCCO)C=C3)CO)C=C2)C(O)C(O)C(O)C1</smiles> is (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C1(/C=C/C(=C/C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)=C(C)CCCC1(C)C</smiles> <smiles>C1(/C=C/C(=C/C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)=C(C)CCCC1(C)C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. Its functional parent is 11-cis-retinol . It is also related to or classified as 11-cis-retinyl ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as retinyl ester  .


The molecule <smiles>CSCC[C@@H](N)C([O-])=O</smiles> <smiles>CSCC[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of methioninate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as methioninate  .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O)=O</smiles> is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has the role of human xenobiotic metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroxydocosapentaenoic acid .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC=C(O)C=C4)CO</smiles> is 6-Hydroxykaempferol 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)C(=O)NC=1SC(=CN1)C2=CC(=NN2C=3C(=CC=CC3Cl)Cl)C(F)F</smiles> <smiles>CC(C)C(=O)NC=1SC(=CN1)C2=CC(=NN2C=3C(=CC=CC3Cl)Cl)C(F)F</smiles> is A member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has the role of LIM kinase inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , 1,3-thiazoles .


The molecule <smiles>CC1C(O)C=C2C1(C)C=CCC2(C)C</smiles> <smiles>CC1C(O)C=C2C1(C)C=CCC2(C)C</smiles> is A member of the class of indenes that is 2,4,5,7a-tetrahydro-1H-indene substituted by methyl groups at positions 1, 4, 4 and 7a and by a hydroxy group at position 2. It has the role of flavouring agent . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as indene  .


The molecule <smiles>C(CCNC)(=O)O</smiles> <smiles>C(CCNC)(=O)O</smiles> is A beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. Its functional parent is beta-alanine . It is also related to or classified as beta-amino acid , secondary amino compound .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A tertiary ammonium ion resulting from the protonation of the two amino groups of azithromycin; major species at pH 7.3. It is a conjugate acid of azithromycin . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase. It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It is a conjugate acid of levofloxacin(1-) . It is also related to or classified as 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid  . It is also related to or classified as quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>C(CCN(C)C)(=O)O</smiles> <smiles>C(CCN(C)C)(=O)O</smiles> is A beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. Its functional parent is N-methyl-beta-alanine . It is also related to or classified as beta-amino acid , tertiary amino compound .


The molecule <smiles>OC1C(C(CCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> <smiles>OC1C(C(CCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> is methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO</smiles> <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO</smiles> is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. Its functional parent is omega-hydroxytriacontanoic acid . It is also related to or classified as N-(omega-hydroxy-ultra-long chain fatty acyl)sphingosine  . It is also related to or classified as omega-hydroxy-ultra-long chain fatty acylceramide  . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)[O-])CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)[O-])CCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is also related to or classified as 1-acyl-2-hydroxy-sn-glycero-3-phospho-(N-acyl)-serine(2-)  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>[H]C(=O)C1CC[NH+]2CCCC12</smiles> <smiles>[H]C(=O)C1CC[NH+]2CCCC12</smiles> is A tertiary ammonium ion that is the conjugate acid of 1-formylpyrrolizidine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of 1-formylpyrrolizidine . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> <smiles>Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antioxidant . It has the role of metabolite . It has the role of radical scavenger . It has the role of hormone antagonist . It has the role of prostaglandin antagonist . It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])CCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])CCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(N-acyl)-serine(2-)  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)CO</smiles> is 2-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic alpha-glucosyl-functionalized stereospecifically numbered glycerol phosphate (GroP) oligomer in which the alpha-glucosyl substituent is located at the terminal unit of an sn-3-GroP hexamer. It is also related to or classified as glycerol phosphate oligomer .


The molecule <smiles>C=1C(=C(C=CC1O)O)S(=O)(O)=O.C(C)NCC</smiles> <smiles>C=1C(=C(C=CC1O)O)S(=O)(O)=O.C(C)NCC</smiles> is Etamsylate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .


The molecule <smiles>[C@H]1(CC[C@@]2([C@@]([C@@]13CC=C(CC3)C)([C@H](CC2)C(C)=C)[H])C)C</smiles> <smiles>[C@H]1(CC[C@@]2([C@@]([C@@]13CC=C(CC3)C)([C@H](CC2)C(C)=C)[H])C)C</smiles> is A carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores.  It is also related to or classified as diterpene  . It is also related to or classified as spiro compound , carbotricyclic compound .


The molecule <smiles>[2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> <smiles>[2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is A deuterated compound that is tetramethylsilane in which the twelve hydrogens are replaced by deuterium. It has the role of NMR chemical shift reference compound . It is also related to or classified as organosilicon compound , deuterated compound .


The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CC)O)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1. It has the role of specialised pro-resolving mediator . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of PPARgamma agonist . It has the role of human xenobiotic metabolite . It is a conjugate acid of protectin D1(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid , protectin .


The molecule <smiles>CCCCOC(=O)C(C)OC(=O)CCC</smiles> <smiles>CCCCOC(=O)C(C)OC(=O)CCC</smiles> is A diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is butan-1-ol . Its functional parent is 2-hydroxypropanoic acid . It is also related to or classified as butyrate ester  . It is also related to or classified as diester  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


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


The molecule <smiles>OC(CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is  (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid , protectin .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl</smiles> is loteprednol. It has the role of antilipemic drug .  It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , steroid acid ester , androstanoid .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H]([C@H](CC)C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H]([C@H](CC)C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-isoleucyl-AMP zwitterion. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as zwitterion  .


The molecule <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 4-amino-2,6-dinitrotoluene beta-D-glucoside. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as nitrotoluene .


The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CC=C([C@@]3(CC[C@@H](C3=CCC(C)=CC2)C)[H])C)C</smiles> <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CC=C([C@@]3(CC[C@@H](C3=CCC(C)=CC2)C)[H])C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , organic tricyclic compound .


The molecule <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A synthetic stereospecifically numbered glycerol phosphate (GroP) oligomer. The structure of an sn-3-GroP hexamer, it can be conjugated to a protein through a 6-aminohexyl linker. It is also related to or classified as glycerol phosphate oligomer .


The molecule <smiles>C=12C(=CC(=CC1)C(C)=O)C3=C(N2CCNC(C)C)C=CC(=C3)C(C)=O</smiles> <smiles>C=12C(=CC(=CC1)C(C)=O)C3=C(N2CCNC(C)C)C=CC(=C3)C(C)=O</smiles> is A member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of p53 activator . It is also related to or classified as carbazoles , secondary amino compound , tertiary amino compound , methyl ketone , aromatic ketone .


The molecule <smiles>Oc1ccc(cc1)S(O)(=O)=O</smiles> <smiles>Oc1ccc(cc1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. Its functional parent is phenol . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>[H]C(=Cc1cccc(O)c1O)C(O)=O</smiles> <smiles>[H]C(=Cc1cccc(O)c1O)C(O)=O</smiles> is 2,3-dihydroxycinnamic acid. Its functional parent is cinnamic acid . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CCOC(CC(C)C)=O</smiles> <smiles>CCOC(CC(C)C)=O</smiles> is the fatty acid ethyl ester of isovaleric acid. It has the role of metabolite . Its functional parent is isovaleric acid . It is also related to or classified as fatty acid ethyl ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O)O</smiles> <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O</smiles> <smiles>C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O</smiles> is A member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17S-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Diphylloside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O</smiles> is A member of the class of resolvins that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17S-stereoisomer). It has the role of platelet aggregation inhibitor . It has the role of anti-inflammatory agent . It has the role of animal metabolite . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human metabolite . It has the role of marine xenobiotic metabolite . It is a conjugate acid of resolvin D5(1-) .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C=C3[C@@]4(CC[C@@H]([C@]3(C2)[H])C)[C@@H](C)CCC=C4C)[H])C</smiles> <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C=C3[C@@]4(CC[C@@H]([C@]3(C2)[H])C)[C@@H](C)CCC=C4C)[H])C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .


The molecule <smiles>NC(CCCP(O)(O)=O)C(O)=O</smiles> <smiles>NC(CCCP(O)(O)=O)C(O)=O</smiles> is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has the role of NMDA receptor antagonist . Its functional parent is 2-aminopentanoic acid . Its functional parent is phosphonic acid . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[H]SS[H]</smiles> <smiles>[H]SS[H]</smiles> is disulfane. It is a conjugate acid of disulfanide . It is also related to or classified as sulfur hydride , inorganic disulfide .


The molecule <smiles>OC1C[C@@](O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O</smiles> <smiles>OC1C[C@@](O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O</smiles> is 5-O-trans-caffeoylquinic acid. It is also related to or classified as cinnamate ester , cyclitol carboxylic acid .


The molecule <smiles>C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A lactoyl-CoA(4-) in which the lactoyl residue has (R)-configuration. It is also related to or classified as lactoyl-CoA(4-)  .


The molecule <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O</smiles> <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1</smiles> <smiles>CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 1-(3-chloropyridin-2-yl)-3-[(1,1-dioxidothietan-3-yl)oxy]-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-N-tert-butyl-5-chloro-3-methylbenzamide. It is an insecticide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as ether  .  It is also related to or classified as sulfone  . It is also related to or classified as monochloropyridine  . It is also related to or classified as pyrazole insecticide , monochlorobenzenes .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(O)=O)OO</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(O)=O)OO</smiles> is A hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17S-position. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> <smiles>CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> is lofepramine. It has the role of antidepressant . It is also related to or classified as dibenzoazepine  . It is also related to or classified as tertiary amino compound , aromatic ketone , monochlorobenzenes .


The molecule <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A synthetic stereospecifically numbered glycerol phosphate (GroP) oligomer. The structure of an sn-3-GroP pentamer, it can be conjugated to a protein through a 6-aminohexyl linker. It is also related to or classified as glycerol phosphate oligomer .


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


The molecule <smiles>C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methyldodecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as 3-methyl fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>NC[C@@H](O)C[C@@H](O)CNC[C@H](O)C[C@H](O)CN</smiles> <smiles>NC[C@@H](O)C[C@@H](O)CNC[C@H](O)C[C@H](O)CN</smiles> is an aminoalcohol that is N(1)-(5-aminopentyl)pentane-1,5-diamine substituted by hydroxy groups at positions 2, 2', 4 and 4' (the 2R,4S,2'R,4'S-stereoisomer). It is a toxin produced by several plant species and the casual agent of gousiekte (''quick'' disease). It has the role of phytotoxin . It has the role of protein synthesis inhibitor . It has the role of cardiotoxic agent .   It is also related to or classified as secondary alcohol  . It is also related to or classified as triamine  . It is also related to or classified as amino alcohol , tetrol , primary amino compound , secondary amino compound .


The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 2. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methyldodecanoyl-CoA(4-) .  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>O.[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> <smiles>O.[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> is A hydrate that is the monohydrate of L-dehydroascorbic acid. It is also related to or classified as vitamin C , hydrate .


The molecule <smiles>C(CCCCCCCCC[C@H](C(=O)[H])O)CCCC</smiles> <smiles>C(CCCCCCCCC[C@H](C(=O)[H])O)CCCC</smiles> is A 2-hydroxyhexadecanal having R configuration. It is also related to or classified as 2-hydroxyhexadecanal  .


The molecule <smiles>CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12</smiles> <smiles>CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12</smiles> is A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has the role of sedative .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)C=C(O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)C=C(O)C1=O</smiles> is A dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as 3-methyl fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methylnonanoyl-CoA(4-) .  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>[H][As](O)[O-]</smiles> <smiles>[H][As](O)[O-]</smiles> is arsonite(1-). It is a conjugate acid of arsonite(2-) . It is also related to or classified as arsenic oxoanion .


The molecule <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methylundecanoyl-CoA(4-) .  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>C(CCCCCCCCCCC(=O)[H])CCCCC</smiles> <smiles>C(CCCCCCCCCCC(=O)[H])CCCCC</smiles> is A long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has the role of coral metabolite . It has the role of plant metabolite . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>C1=[N+](CCC1)CCCC[NH3+]</smiles> <smiles>C1=[N+](CCC1)CCCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as 1-pyrrolinium  . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>OC(CCCCCCCCCCCCCCCC(O)=O)C</smiles> <smiles>OC(CCCCCCCCCCCCCCCC(O)=O)C</smiles> is 17-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>NC1=NC2=C(NC(=O)C(=O)N2)C(=O)N1</smiles> <smiles>NC1=NC2=C(NC(=O)C(=O)N2)C(=O)N1</smiles> is A member of the class of pterins that is 3,4,5,6,7,8-hexahydropteridine substituted by an amino group at position 2 and oxo groups at positions 4, 6 and 7. It is a pigment found in the wings of butterflies. It has the role of biological pigment . It has the role of animal metabolite . It is also related to or classified as pterins .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .


The molecule <smiles>Oc1ccc(\C=C\C(=O)Cc2cc(O)cc(=O)o2)cc1</smiles> <smiles>Oc1ccc(\C=C\C(=O)Cc2cc(O)cc(=O)o2)cc1</smiles> is A polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has the role of plant metabolite . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as enone  . It is also related to or classified as 2-pyranones .


The molecule <smiles>C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> <smiles>C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> is A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is also related to or classified as jasmonic acid anion  .


The molecule <smiles>OC(=O)\C=C\c1cccc(O)c1O</smiles> <smiles>OC(=O)\C=C\c1cccc(O)c1O</smiles> is 2,3-dihydroxy-trans-cinnamic acid. It has the role of Escherichia coli metabolite . Its functional parent is trans-cinnamic acid . It is a conjugate acid of 2,3-dihydroxy-trans-cinnamate . It is also related to or classified as 2,3-dihydroxycinnamic acid  .


The molecule <smiles>C1(=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)C</smiles> <smiles>C1(=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)C</smiles> is 2-glutathionyl-4,6-dinitrotoluene(1-). It is also related to or classified as S-substituted glutathione  . It is also related to or classified as C-nitro compound .


The molecule <smiles>[Pt++]</smiles> <smiles>[Pt++]</smiles> is platinum(2+). It is also related to or classified as monoatomic dication  . It is also related to or classified as divalent metal cation , platinum cation .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](OC)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](OC)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> is 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H](C)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H](C)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)O</smiles> is dihydroniloticin.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>O=C1NN=C([C@@H](C1)C)C2=CC=C(NC(=O)C)C=C2</smiles> <smiles>O=C1NN=C([C@@H](C1)C)C2=CC=C(NC(=O)C)C=C2</smiles> is OR-1896. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[H][C@]1([C@H](C)CCCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1([C@H](C)CCCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A 3alpha-hydroxy steroid that is avicholic acid that contains an extra methylene (CH2) group at position 24. It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>C=1C=C(OP(OCC)(CC)=O)C=CC1[N+]([O-])=O</smiles> <smiles>C=1C=C(OP(OCC)(CC)=O)C=CC1[N+]([O-])=O</smiles> is ethyl 4-nitrophenyl ethylphosphonate. It is also related to or classified as organic phosphonate , phosphonic ester .


The molecule <smiles>[O-]C(=O)C1CSSC1</smiles> <smiles>[O-]C(=O)C1CSSC1</smiles> is asparagusate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as dithiolanes .


The molecule <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>[H][As](O)([O-])=O</smiles> <smiles>[H][As](O)([O-])=O</smiles> is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate acid of arsonate(2-) . It is also related to or classified as arsenic oxoanion .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> is Isosakuranin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC=CC2</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC=CC2</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .