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(CCC(OP([O-])([O-])=O)C)=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(CCC(OP([O-])([O-])=O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O)NC(=O)C</smiles> is A linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC</smiles> <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC</smiles> is 4-Methoxybenzyl propanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has the role of anti-inflammatory drug . It has the role of human xenobiotic metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OCC)O)[N+](=O)[O-])/C#N</smiles> is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and pentadecanoyl respectively. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is docosanoic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as phosphatidylethanolamine 37:0  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O)O)CO)COP(=O)(O)O)O)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a tetrasaccharide derivative.


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> is Comptonin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(C(=O)C3C=C2)=CC4=CC=C(O)C=C4)C)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(C(=O)C3C=C2)=CC4=CC=C(O)C=C4)C)C</smiles> is 6,4'-Dihydroxy-7-methylaurone 6-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O</smiles> is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-).


The molecule <smiles>CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O</smiles> <smiles>CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O</smiles> is A fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has the role of fluorochrome . It is also related to or classified as iminium betaine , cyanine dye , organic heteroheptacyclic compound .


The molecule <smiles>O(CC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> <smiles>O(CC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> is Isobutyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Momorcharaside B.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>OC(CCCCCCCC(OC)=O)/C=C/C(O)C(=O)CCCCC</smiles> <smiles>OC(CCCCCCCC(OC)=O)/C=C/C(O)C(=O)CCCCC</smiles> is methyl 9,12-dihydroxy-13-oxo-10-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is tetradecanoic acid . Its functional parent is docosanoic acid . It is also related to or classified as phosphatidylethanolamine 36:0  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)=O)CCC(=O)O)C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO)CCC(O)=O)=O)=O)CC(=O)O)=O)CC1=CC=CC=C1</smiles> <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)=O)CCC(=O)O)C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO)CCC(O)=O)=O)=O)CC(=O)O)=O)CC1=CC=CC=C1</smiles> is A fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of DSGEGDFLAEGGGVR(3-) . It is also related to or classified as polypeptide  .


The molecule <smiles>O(C(CN(C)C)C)C(=O)C</smiles> <smiles>O(C(CN(C)C)C)C(=O)C</smiles> is 2-Propanol, 1-(dimethylamino)-, acetate (ester). It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)CCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (7-methyloctyl)sulfamic acid.


The molecule <smiles>OCC(O)[C-]1OC(=O)C(=O)C1=O</smiles> <smiles>OCC(O)[C-]1OC(=O)C(=O)C1=O</smiles> is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the  C-2 position; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as organic anion .


The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C([H])C([H])=C([H])CC</smiles> <smiles>[H]C(=O)C([H])=C([H])C([H])=C([H])C([H])=C([H])CC</smiles> is A polyunsaturated fatty aldehyde that is nonanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as enal  . It is also related to or classified as polyunsaturated fatty aldehyde .


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 13-dihydrodaunorubicin.


The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is hexadecanoic acid . Its functional parent is icosanoic acid . It is also related to or classified as phosphatidylethanolamine 36:0  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Rhamnazin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> <smiles>FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> is perfluoro-N-methyldecahydroisoquinoline. It has the role of blood substitute . It is also related to or classified as organofluorine compound  .


The molecule <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C)C</smiles> <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C)C</smiles> is 2,6-Dimethoxy-4-(1-propenyl)phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 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 a conjugate base of a (R)-2-hydroxyhexadecanoyl-CoA.


The molecule <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]([C@H]4O)O)[H])C)[H])[H])O</smiles> <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3(C[C@H]([C@H]4O)O)[H])C)[H])[H])O</smiles> is A 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has the role of estrogen . It has the role of estrogen receptor agonist . It has the role of human urinary metabolite . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 3-hydroxy steroid .


The molecule <smiles>C[C@@H](C/C=C/C(=C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCCCCN)O)O)NC(=O)C</smiles> is A linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and  alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C1=COC=C1</smiles> is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene.


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (9S,1'S,2'S,3'S,4'R,5'R)-andicoquinone D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2]</smiles> is a hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).


The molecule <smiles>[Br]</smiles> <smiles>[Br]</smiles> is bromine atom. It has the role of micronutrient . It is also related to or classified as halogen  .


The molecule <smiles>CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl</smiles> is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.


The molecule <smiles>CN[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.


The molecule <smiles>OC(CCCCC)/C=C/C(O)C(=O)CCCCCCCC(OC)=O</smiles> <smiles>OC(CCCCC)/C=C/C(O)C(=O)CCCCCCCC(OC)=O</smiles> is methyl 10,13-dihydroxy-9-oxo-11-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>c1ccc(cc1)-n1cccn1</smiles> <smiles>c1ccc(cc1)-n1cccn1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is also related to or classified as benzenes , pyrazoles .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCCC</smiles> is N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1(C=CC2=C3C(=CC(=C2O1)OC)N=C4C(=C3OC)C=CO4)C</smiles> is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has a role as a plant metabolite. It is a quinoline alkaloid, an organic heterotetracyclic compound and an aromatic ether.


The molecule <smiles>NC(C(O)=O)C(O)=O</smiles> <smiles>NC(C(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is  malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has the role of human metabolite . It has the role of Daphnia magna metabolite . Its functional parent is malonic acid . It is a conjugate acid of aminomalonate(1-) . It is also related to or classified as amino dicarboxylic acid .


The molecule <smiles>C[C@H]1CCC2=C1C=NC=C2C</smiles> is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.


The molecule <smiles>CC(N)c1ccccc1</smiles> <smiles>CC(N)c1ccccc1</smiles> is A phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has the role of human metabolite . It is also related to or classified as phenylethylamine  .


The molecule <smiles>C=1(C=CC(OC1)=O)[C@@H]2[C@]3(C([C@H]([C@@]4([C@]5(C[C@@H]([C@@H](C[C@]5(CC[C@]4([C@]3(CC2)O)[H])O)OC(=O)C)OC(=O)C)C)[H])O)=O)C</smiles> <smiles>C=1(C=CC(OC1)=O)[C@@H]2[C@]3(C([C@H]([C@@]4([C@]5(C[C@@H]([C@@H](C[C@]5(CC[C@]4([C@]3(CC2)O)[H])O)OC(=O)C)OC(=O)C)C)[H])O)=O)C</smiles> is A defensive steroid lactone that is produced by males of the species Photinus pyralis.  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 11alpha-hydroxy steroid , steroid lactone , 14beta-hydroxy steroid , 5beta-hydroxy steroid , steroid ester , 12-oxo steroid , 2-pyranones .


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6S5)C</smiles> is the cationic form of BoBo-3, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.


The molecule <smiles>CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> <smiles>CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1R,2R)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol  .


The molecule <smiles>OCC[C@H](C)/C=C/C=C/C(O)=O</smiles> <smiles>OCC[C@H](C)/C=C/C=C/C(O)=O</smiles> is Dendryphiellic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O1CC(CC=2C1=CC(O)=C(C(C)(C)C=C)C2)C3=C(OC)C=C(O)C=C3</smiles> <smiles>O1CC(CC=2C1=CC(O)=C(C(C)(C)C=C)C2)C3=C(OC)C=C(O)C=C3</smiles> is Millinol B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C(C)C(O)=O)C1=CC=C(OC)C=C1</smiles> <smiles>O(C(C)C(O)=O)C1=CC=C(OC)C=C1</smiles> is (S)-2-(4-Methoxyphenoxy)propanoic acid. It is also related to or classified as carboxylic acid  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](C(=O)O)N)N2C=NC=C2C[C@@H](C(=O)O)N)O</smiles> is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O</smiles> <smiles>[NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O</smiles> is A ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1</smiles> is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.


The molecule <smiles>[H]C(CSC)=O</smiles> <smiles>[H]C(CSC)=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. Its functional parent is acetaldehyde . It is also related to or classified as aldehyde  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O</smiles> <smiles>N=1C2=C(N=C(C(N2C)=O)C(CC)O)C(NC1N)=O</smiles> is A member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has the role of animal metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pteridines .


The molecule <smiles>O[C@H]1CCCC[C@H]1O</smiles> <smiles>O[C@H]1CCCC[C@H]1O</smiles> is A cyclohexane-1,2-diol with cis-configuration. It has the role of human xenobiotic metabolite . It is also related to or classified as cyclohexane-1,2-diol  .


The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O</smiles> <smiles>CC\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O</smiles> is (+)-cucurbic acid. It has the role of jasmonates . Its functional parent is jasmonic acid . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-dodecanoyltaurine.


The molecule <smiles>O(C(=O)CCCCC)C=C</smiles> <smiles>O(C(=O)CCCCC)C=C</smiles> is n-Caproic acid vinyl ester. It is also related to or classified as fatty acid ester  .


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(CCC(C)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(CCC(C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .


The molecule <smiles>[H]C(CC)=CC([O-])=O</smiles> <smiles>[H]C(CC)=CC([O-])=O</smiles> is A pentenoate having the double bond at the 2-position. It is also related to or classified as pentenoate  .


The molecule <smiles>C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O</smiles> <smiles>C=1C=C2C(=CC1O)SC(=N2)C3=NC(=CS3)C(=O)O</smiles> is A member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has the role of luciferin . It has the role of animal metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzothiazoles , 1,3-thiazolemonocarboxylic acid , biaryl .


The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> <smiles>O(C1C(O)C(OC(OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC=C(O)C=C4)C1O)COC5OCC(O)(C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> is 8-Prenylkaempferol 3-rhamnosyl-(1->3)-[apiosyl-(1->6)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O</smiles> is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It derives from a digitoxigenin.


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


The molecule <smiles>O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3</smiles> <smiles>O1CC(CC2=C1C(CC=C(C)C)=C(O)C=C2)C3=C(O)C=C(OC)C=C3</smiles> is 4'-O-Methylpreglabridin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC</smiles> is 1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine. It has the role of human xenobiotic metabolite . Its functional parent is icosanoic acid . Its functional parent is tetradecanoic acid . It is also related to or classified as phosphatidylcholine 34:0  .


The molecule <smiles>COC1=CC=CC=C1NC(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C=3C(OC)=C(OC)C(OC)=C(OC)C3</smiles> is 5,6,7,2',3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> <smiles>OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> is A  dicarboxylic acid dianion that is the conjugate base of  prephenic acid; major species at pH 7.3. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O</smiles> <smiles>O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O</smiles> is 3-Hydroxy-4-methoxymandelate. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+).


The molecule <smiles>O(CCCC)C(=O)C=1C(O)=CC=CC1</smiles> <smiles>O(CCCC)C(=O)C=1C(O)=CC=CC1</smiles> is Butyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. It is a polysaccharide, a high-mannose oligosaccharide and a N-glycan derivative. It derives from a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.


The molecule <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H]</smiles> <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H]</smiles> is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. Its functional parent is bulbocapnine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=C(O)C=C3)C=CC(OC)=C2)CO</smiles> is 4'-O-Methyldavidioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O</smiles> <smiles>FC(F)(F)C1=CC(O)=C(C=C1)C(O)=O</smiles> is 2-Hydroxy-4-trifluoromethyl benzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


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


The molecule <smiles>CC(C)C[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is a tautomer of a D-leucine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. Its functional parent is ursodeoxycholic acid . It is a conjugate acid of ursodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C</smiles> <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. Its functional parent is L-valine . Its functional parent is 5-oxo-L-proline . It is a conjugate acid of pyroglutamylvalinate . It is also related to or classified as dipeptide  .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](C(C2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid.    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , trihydroxy-5beta-cholanic acid , bile acid , 7-hydroxy steroid , 6-hydroxy steroid .


The molecule <smiles>CCCC[C@@H](C)[C@@H]([C@H](C)C(=O)/C(=C/[C@H]([C@H]([C@H](C(=O)N/C=C\\C1=CC(=C(C=C1)O)Cl)OCC)O)OC)/C)O</smiles> is a monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is a diol, an enone, an ether, a monocarboxylic acid amide, a member of phenols, a secondary alcohol and a member of monochlorobenzenes.


The molecule <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as cyclopropanes , imidazolidinone .


The molecule <smiles>OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> <smiles>OC(=O)[C@H](CCCCCCCCCCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[W]=O</smiles> is a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-).


The molecule <smiles>O(CC(C)C)C1=NC=CN=C1</smiles> <smiles>O(CC(C)C)C1=NC=CN=C1</smiles> is 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine. It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is sirohydrochlorin. It has the role of cofactor . It has the role of Escherichia coli metabolite . It is a conjugate acid of sirohydrochlorin(8-) . It is also related to or classified as isobacteriochlorins .


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 5,6,7,8,3',4',5'-Heptamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@H](C(=O)O)N)ONC(=O)N</smiles> is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion.


The molecule <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> is deoxylimonoic acid D-ring-lactone. It is a conjugate acid of deoxylimononate D-ring-lactone(2-) . It is also related to or classified as primary alcohol  .  It is also related to or classified as lactone  . It is also related to or classified as furans , dicarboxylic acid , limonoid .


The molecule <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H]</smiles> <smiles>C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([NH+](CCC3=CC5=C2OCO5)C)[H]</smiles> is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of bulbocapnine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[NH+]1CCC[C@@H]1C2=CN=CC=C2</smiles> is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+).


The molecule <smiles>CCCOP(=O)(OCCC)Oc1ccc(SC)cc1</smiles> <smiles>CCCOP(=O)(OCCC)Oc1ccc(SC)cc1</smiles> is propaphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-(methylsulfanyl)phenol . It is also related to or classified as organophosphate insecticide , dialkyl aryl phosphate .


The molecule <smiles>F[F+]</smiles> <smiles>F[F+]</smiles> is difluorine(.1+). It is also related to or classified as inorganic radical cation , diatomic fluorine .


The molecule <smiles>P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+]</smiles> <smiles>P(O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(OP(OC[C@H]2O[C@@H](N3C(=O)NC(=O)C=C3)[C@H](O)[C@@H]2O)([O-])=O)([O-])=O.[Na+].[Na+]</smiles> is Uridine-5'-diphospho-N-acetylgalactosamine disodium salt. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4</smiles> is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles.


The molecule <smiles>CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> <smiles>CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2S)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol  .


The molecule <smiles>C=1C(=CC=C(C1)O)C(CC(=O)[O-])O</smiles> <smiles>C=1C(=CC=C(C1)O)C(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Cc1ccccc1</smiles> <smiles>Cc1ccccc1</smiles> is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has the role of non-polar solvent . It has the role of cholinergic antagonist . It has the role of neurotoxin . It has the role of fuel additive . It is also related to or classified as volatile organic compound , toluenes , methylbenzene .


The molecule <smiles>O=C(CCCC(O)=O)CC</smiles> <smiles>O=C(CCCC(O)=O)CC</smiles> is 4-propionyl butyric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2CC(C1)=O)[H])(CC[C@@H]4O)[H])C)[H])C</smiles> is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17.  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as C19-steroid , androstanoid .


The molecule <smiles>C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O</smiles> <smiles>C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O</smiles> is A ketohexose that is 1,2,4,5,6-pentahydroxyhexan-3-one having L-xylo-configuration. It is also related to or classified as ketohexose  .


The molecule <smiles>[Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[Tl+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of thallium(III). It has the role of NMR chemical shift reference compound . It has the role of oxidising agent . It is also related to or classified as thallium molecular entity , inorganic nitrate salt .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(O)C=C5)CC=C(C)C)CO</smiles> is Hexandraside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2</smiles> <smiles>O=C(N1CCCCC1)/C=C/C=C\C2=CC(OC)=C(O)C=C2</smiles> is Feruperine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)C4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP.


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is Laricitrin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCS(O)=O</smiles> <smiles>OC(=O)CCS(O)=O</smiles> is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a conjugate acid of 3-sulfinatopropionate .  It is also related to or classified as organosulfinic acid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H]</smiles> <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H]</smiles> is A aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has the role of plant metabolite . Its functional parent is (S)-glaucine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aporphine alkaloid .


The molecule <smiles>CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1</smiles> <smiles>CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1</smiles> is pyridaphenthion. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 6-hydroxy-2-phenylpyridazin-3-one . It is also related to or classified as organothiophosphate insecticide , pyridazinone , organic thiophosphate .


The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of vancomycin . It is also related to or classified as organic cation .


The molecule <smiles>O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O</smiles> <smiles>O=C1NC(C(=O)NC1CC2=CC=CC=C2)CC(O)=O</smiles> is L-cis-Cyclo(aspartylphenylalanyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is an  organofluorine compound that is  tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has the role of blood substitute . It has the role of solvent . It has the role of greenhouse gas . Its functional parent is tributylamine . It is also related to or classified as organofluorine compound  .


The molecule <smiles>O=C(NCCC(O)=O)C1=CC=C(N)C=C1</smiles> <smiles>O=C(NCCC(O)=O)C1=CC=C(N)C=C1</smiles> is 4-Aminobenzoyl-(beta)-alanine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine.


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino hexasaccharide consisting of six N-formyl-alpha-D-perosamine residues linked (1->2) throughout. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H]</smiles> <smiles>C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([NH+](CCC3=CC(=C2OC)OC)C)[H]</smiles> is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (S)-glaucine . It is also related to or classified as organic cation , ammonium ion derivative .


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(CCC(C)=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(CCC(C)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-)  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is Apigenin 7-(2''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC=CC(=C1)C=O</smiles> is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.


The molecule <smiles>CC(=O)CN</smiles> <smiles>CC(=O)CN</smiles> is A propanone consisting of acetone having an amino group at the 1-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is acetone . It is also related to or classified as propanones , methyl ketone .


The molecule <smiles>[O-]F</smiles> <smiles>[O-]F</smiles> is A monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is also related to or classified as fluorine oxide , fluorine oxoanion , monovalent inorganic anion .


The molecule <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of (R)-tetrahydropapaverine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc, a N-acetyl-D-glucosamine and a 3-O-sulfo-beta-D-galactose.


The molecule <smiles>O1C(COC1C2=CC(OC)=C(O)C=C2)C</smiles> <smiles>O1C(COC1C2=CC(OC)=C(O)C=C2)C</smiles> is 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(C(=O)O)N(CC(=O)O)CC(=O)[O-]</smiles> is a NTA and a tricarboxylic acid monoanion. It is a conjugate base of a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(2-).


The molecule <smiles>OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>N[C@@H](CS)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](CS)C(=O)NCC(O)=O</smiles> is A dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C</smiles> <smiles>COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C</smiles> is pimobendan. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It is also related to or classified as benzimidazoles , pyridazinone .


The molecule <smiles>[NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> <smiles>[NH+]1([C@@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-laudanosine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC</smiles> is a sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an antineoplastic agent and a mTOR inhibitor. It is a sulfonamide, a quinoxaline derivative, an aromatic amine, a member of benzamides and an aromatic ether.


The molecule <smiles>P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O</smiles> <smiles>P1(OC2[C@](O1)([C@@H](O[C@@H]2CO)N3C=CC(=NC3=O)N)[H])(O)=O</smiles> is Cytidine 2',3'-cyclic monophosphoric acid. It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide .


The molecule <smiles>O(C(CO)C)CC(O)C</smiles> <smiles>O(C(CO)C)CC(O)C</smiles> is Polypropylene glycol (m w 1,200-3,000). It is also related to or classified as secondary alcohol  .


The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1C)OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Acinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>C1C=NN=C1</smiles> <smiles>C1C=NN=C1</smiles> is 4H-pyrazole. It is a conjugate acid of 4H-pyrazol-4-ide . It is also related to or classified as pyrazole  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. Its functional parent is beta-muricholic acid . It is a conjugate acid of beta-muricholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> <smiles>CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is DAF-FM dye. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of kanamycin A 3'-phosphate . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])O)[O-]</smiles> is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.


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


The molecule <smiles>[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> is organic potassium salt of benzylpenicillin. It is also related to or classified as organic potassium salt .


The molecule <smiles>CCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative, an organic cation and a sphingoid base(1+). It is a conjugate acid of a tetradecaphytosphingosine.


The molecule <smiles>C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC</smiles> <smiles>C(\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\C/C=C\CCCCC</smiles> is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HETE anion , hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. Its functional parent is allodeoxycholic acid . It is a conjugate acid of allodeoxycholoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> <smiles>C=1(C(=C(C=C(C1)O)C/C=C/C=C/CCCC)C(=O)OC=2C=C(C(=C(C2)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoate ester .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)C(C)(C)OC)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.


The molecule <smiles>C(C(N)(C)CO)(O)=O</smiles> <smiles>C(C(N)(C)CO)(O)=O</smiles> is A hydroxy-amino acid that is serine which is substituted by a methyl group at position 2. It is also related to or classified as hydroxy-amino acid .


The molecule <smiles>FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl</smiles> <smiles>FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl</smiles> is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has the role of blood substitute .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as haloalkane .


The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4</smiles> <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC=CC=C4</smiles> is 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)CC</smiles> is Luteolin 7,3'-dimethyl ether 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is 5-Hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. Its functional parent is allocholic acid . It is a conjugate acid of allocholoyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>OC(CCCC(O)=O)CC</smiles> <smiles>OC(CCCC(O)=O)CC</smiles> is delta-hydroxy enanthoic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O</smiles> <smiles>P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=3NC(=NC(=O)C3N=C2)N)(OC[C@H]4O[C@@H](N5C=CC(=NC5=O)N)[C@H](O)[C@@H]4O)([O-])=O</smiles> is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C</smiles> <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(C[NH3+])=O)\C)C</smiles> is restricticin. Its functional parent is restrictinol . It is also related to or classified as oxanes .


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br.[K+]</smiles> is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains an ethyl eosin anion.


The molecule <smiles>[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (S)-2-amino-6-oxopimelic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has the role of xenobiotic metabolite . It has the role of marine metabolite . It has the role of rat metabolite . It is a conjugate acid of allodeoxycholate .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , allo-bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> <smiles>C=1(C(=C(C=C(C1C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C/C=C/C=C/CCCC)C(=O)OC=3C=C(C(=C(C3)C/C=C/C=C/CCCC)C([O-])=O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as benzoate ester , monosaccharide derivative .


The molecule <smiles>O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2</smiles> <smiles>O1C(=C(C=C1)C(OCC)=O)C2=CC=CC=C2</smiles> is Ethyl 2-phenyl-3-furancarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CN(C)C1CSSC1</smiles> is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has a role as a toxin and an insecticide.


The molecule <smiles>OC(=O)CN1CCN=C1N</smiles> <smiles>OC(=O)CN1CCN=C1N</smiles> is Cyclocreatine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1cccc(c1O)S(O)(=O)=O</smiles> <smiles>Oc1cccc(c1O)S(O)(=O)=O</smiles> is A dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of 2,3-dihydroxybenzenesulfonate . It is also related to or classified as dihydroxybenzenesulfonic acid .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has the role of marine metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of allocholate .   It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as C24-steroid , allo-bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> <smiles>Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It is also related to or classified as hydrobromide  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)C)O[C@H](CO)C(O)=O)(=O)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> is A tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. Its functional parent is D-glyceric acid . It is also related to or classified as carbohydrate phosphate , tetrasaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is perfluorodecane. It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .


The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]</smiles> is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.


The molecule <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H]</smiles> <smiles>O=C1N2[C@@](CCC2)(C(=O)N[C@H]1CCC(O)=O)[H]</smiles> is Cyclo(Pro-Glu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> is [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(=O)[H])N</smiles> <smiles>C(C(=O)[H])N</smiles> is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has the role of Escherichia coli metabolite . It is also related to or classified as omega-aminoaldehyde  . It is also related to or classified as amino aldehyde .


The molecule <smiles>C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C</smiles> <smiles>C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C</smiles> is A member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a conjugate acid of (E,E)-bilirubin anion . It is also related to or classified as dicarboxylic acid , biladienes .


The molecule <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2</smiles> <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2</smiles> is deoxylimonoic acid. It has the role of metabolite . Its functional parent is limonin . It is a conjugate acid of deoxylimonoate .  It is also related to or classified as lactone  . It is also related to or classified as furans , monocarboxylic acid , organic heterobicyclic compound , limonoid .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> is A synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. Its functional parent is D-glyceric acid . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has a role as an antibacterial drug, an antimicrobial agent and a nephrotoxin. It contains an amikacin(4+).


The molecule <smiles>OC1CCC(CC(=O)C(O)=O)C=C1</smiles> <smiles>OC1CCC(CC(=O)C(O)=O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group. Its functional parent is pyruvic acid . It is a conjugate acid of tetrahydro-4-hydroxyphenylpyruvate . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>O1C2=C(C(OC)=C3OCOC3=C2OC)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> <smiles>O1C2=C(C(OC)=C3OCOC3=C2OC)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> is 3,5,8,3'-Tetramethoxy-6,7:4',5'-bis(methylenedioxy)flavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O(C1C(O)[C@H](O)[C@@H](O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])COC(=O)C)[C@@H]5O[C@H]([C@H](O)C(O)C5O)C</smiles> <smiles>O(C1C(O)[C@H](O)[C@@H](O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])COC(=O)C)[C@@H]5O[C@H]([C@H](O)C(O)C5O)C</smiles> is Vitexin 2''-O-rhamnoside 6''-acetate. It is also related to or classified as C-glycosyl compound , flavonoids .


The molecule <smiles>[N+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> <smiles>[N+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has the role of plant metabolite . Its functional parent is (S)-reticuline . It is also related to or classified as tembetarine  . It is also related to or classified as benzylisoquinoline alkaloid .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH+](C)C)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is a conjugate base of a dTDP-D-ravidosamine.


The molecule <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#12 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#12(1-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(=O)OCCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of an O-acetylhomoserine.


The molecule <smiles>[H]C(C(=O)C(O)=O)=C1CCC(O)C=C1</smiles> <smiles>[H]C(C(=O)C(O)=O)=C1CCC(O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is (7S,9R)-andicoquinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OC(=O)C(CCCC)=C</smiles> <smiles>OC(=O)C(CCCC)=C</smiles> is 2-butyl acrylic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[N+]1([C@@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> <smiles>[N+]1([C@@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. Its functional parent is (R)-reticuline . It is also related to or classified as tembetarine  .


The molecule <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1</smiles> <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1</smiles> is A peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>S1C(NC(SC1CC(C)C)CC(C)C)CC(C)C</smiles> <smiles>S1C(NC(SC1CC(C)C)CC(C)C)CC(C)C</smiles> is Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CS(=O)CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. It is an alkylglucosinolic acid and a sulfoxide. It is a conjugate acid of an omega-[(methylsulfinyl)alkyl]glucosinolate.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C(O)=C(O)C=C4)=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C(O)=C(O)C=C4)=C2)CO</smiles> is 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O(CCC1=CC=CC=C1)C(=O)C=2OC=CC2</smiles> <smiles>O(CCC1=CC=CC=C1)C(=O)C=2OC=CC2</smiles> is 2-Phenylethyl 2-furancarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O</smiles> <smiles>NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O</smiles> is amidinoproclavaminic acid. Its functional parent is proclavaminic acid .   It is also related to or classified as beta-lactam  . It is also related to or classified as secondary alcohol  . It is also related to or classified as guanidines , monocarboxylic acid , L-arginine derivative .


The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a trisaccharide derivative and an alpha-D-galactoside.


The molecule <smiles>N1C=NC2=C(N=CN2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])C1=O</smiles> <smiles>N1C=NC2=C(N=CN2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])C1=O</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively.


The molecule <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O)\C)C</smiles> <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O)\C)C</smiles> is restrictinol. Its functional parent is desmethylrestrictinol . It is also related to or classified as oxanes .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCC(C)C</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCC(C)C</smiles> is Nordihydrocapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(/C=C\\CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a (4Z)-2-oxohept-4-enedioate. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid.


The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Curvulamine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>OCC(O)C([O-])=O</smiles> <smiles>OCC(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . It has the role of fundamental metabolite . Its functional parent is propionate . It is also related to or classified as glycerates , hydroxy monocarboxylic acid anion .


The molecule <smiles>C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> <smiles>C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> is A trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 5-oxo-ETrE(1-) . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as oxo fatty acid , trienoic fatty acid .


The molecule <smiles>O=C1C2=C(C=C3CC(C)OC4(C3=C2)OC(CC(C4)=O)C)C[C@H]([C@]1(O)C)O</smiles> <smiles>O=C1C2=C(C=C3CC(C)OC4(C3=C2)OC(CC(C4)=O)C)C[C@H]([C@]1(O)C)O</smiles> is Monascuspirolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)CCNCCCCNCCC(O)=O</smiles> <smiles>OC(=O)CCNCCCCNCCC(O)=O</smiles> is Spermic acid 2. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]1(N=C(/C(/S1)=C/COP(O)(=O)O)C)C(O)=O</smiles> <smiles>[C@H]1(N=C(/C(/S1)=C/COP(O)(=O)O)C)C(O)=O</smiles> is A 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has the role of bacterial metabolite . It is a conjugate acid of (R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) . It is also related to or classified as 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-amino-2-deoxy-D-glucopyranose 6-phosphate.


The molecule <smiles>[Cr+4]</smiles> <smiles>[Cr+4]</smiles> is chromium(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as chromium cation .


The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Rhamnocitrin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C2=C(C(=O)C3=C1C=C(OC)C=C3O)[C@@H](OC(=C2)C)OC[C@@H]4C(=O)CC[C@@H]4C</smiles> <smiles>O=C1C2=C(C(=O)C3=C1C=C(OC)C=C3O)[C@@H](OC(=C2)C)OC[C@@H]4C(=O)CC[C@@H]4C</smiles> is 1R, 4′S, 5′R -ulosporin G. It is also related to or classified as benzoisochromanequinone  .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC[C@H](O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(OC)=C(O)C=C5)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC[C@H](O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(OC)=C(O)C=C5)C</smiles> is Isorhamnetin 3-alpha-L-arabinopyranoside-7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of guaiacols.


The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C17 sphingosine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>OCC=C</smiles> <smiles>OCC=C</smiles> is A propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has the role of fungicide . It has the role of herbicide . It has the role of insecticide . It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as propenol .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 4-nitrophenol.


The molecule <smiles>C(CCCCCCCCCC(=O)[H])CCCCC(O)=O</smiles> <smiles>C(CCCCCCCCCC(=O)[H])CCCCC(O)=O</smiles> is an omega-oxo fatty acid derived from hexadecanoic acid. It has the role of plant metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of 16-oxohexadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as aldehydic acid , omega-oxo fatty acid .


The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC</smiles> is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It derives from an aconitane.


The molecule <smiles>CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a sumatriptan.


The molecule <smiles>COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC</smiles> <smiles>COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC</smiles> is allocryptopine. It is also related to or classified as aromatic ether , organic heterotetracyclic compound , dibenzazecine alkaloid , cyclic ketone , tertiary amino compound , cyclic acetal .


The molecule <smiles>CO\C=C(/OC1=CC(=CC=C1C)C1=CC=CC=C1)C(=O)OC</smiles> <smiles>CO\C=C(/OC1=CC(=CC=C1C)C1=CC=CC=C1)C(=O)OC</smiles> is A biphenyl that is 1,1'-biphenyl substituted by [(1Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxy and methyl groups at positions 3 and 4, respectively. It is a fungicide from Sumitomo Chemical Co., Ltd. It has the role of fungicide .  It is also related to or classified as methyl ester  .   It is also related to or classified as enol ether  . It is also related to or classified as enoate ester  . It is also related to or classified as biphenyls , toluenes , aromatic ether .


The molecule <smiles>C1[C@H]2C[C@@]34[C@@]1([C@]35COC(=O)C5=C2)C=CC6=C4[C@H](OC6=O)C7=COC=C7</smiles> is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.


The molecule <smiles>CC1=CC2=C(C=C1Br)[C@]3(C)CC[C@@](CO)([C@H]3C)O2</smiles> <smiles>CC1=CC2=C(C=C1Br)[C@]3(C)CC[C@@](CO)([C@H]3C)O2</smiles> is A tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has the role of marine metabolite . It has the role of algal metabolite . It is also related to or classified as primary alcohol  .   It is also related to or classified as organobromine compound  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1</smiles> <smiles>OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1</smiles> is an indoledione that is 1H-indole-5,6-dione substituted by a carboxy group at position 2. It has the role of human metabolite . Its functional parent is 5,6-dihydroxyindole-2-carboxylic acid . It is a conjugate acid of indole-5,6-quinone-2-carboxylate . It is also related to or classified as indoledione , orthoquinones , dioxo monocarboxylic acid , indolecarboxylic acid .


The molecule <smiles>[H]OBr(=O)=O</smiles> <smiles>[H]OBr(=O)=O</smiles> is bromic acid. It is a conjugate acid of bromate . It is also related to or classified as bromine oxoacid .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. It is a member of flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s, a trihydroxyflavone and a cinnamate ester. It derives from a kaempferol and a trans-4-coumaric acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)CO</smiles> is 7-Hydroxy-5,6-dimethoxyflavone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC(=O)NC1NC(=O)NC1=O</smiles> <smiles>NC(=O)NC1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has the role of vulnerary . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is hydantoin . It is also related to or classified as imidazolidine-2,4-dione , ureas .


The molecule <smiles>[H]OF</smiles> <smiles>[H]OF</smiles> is hypofluorous acid. It is a conjugate acid of hypofluorite . It is also related to or classified as fluorine oxoacid .


The molecule <smiles>Cl.Cl.NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> <smiles>Cl.Cl.NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> is A hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@]12([C@@](C([C@H](CC1)OC(C[C@@H](N(C)C)C3=CC=CC=C3)=O)=C)([C@@H]([C@@]4(CC(C(=C([C@H]([C@@H]2O)OC(=O)C)C4(C)C)C)=O)O)O)[H])C</smiles> <smiles>[C@@]12([C@@](C([C@H](CC1)OC(C[C@@H](N(C)C)C3=CC=CC=C3)=O)=C)([C@@H]([C@@]4(CC(C(=C([C@H]([C@@H]2O)OC(=O)C)C4(C)C)C)=O)O)O)[H])C</smiles> is A diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has the role of cardiotoxic agent . It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as diterpene alkaloid , carbotricyclic compound , tertiary amino compound .


The molecule <smiles>[C@H]1(C2=C([C@@H](CC1)C)CC(C2)(C)C)C(C)=C</smiles> <smiles>[C@H]1(C2=C([C@@H](CC1)C)CC(C2)(C)C)C(C)=C</smiles> is sesquiterpene from Lepista nuda. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C/C(C)C</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C/C(C)C</smiles> is Norcapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1CC1C2(CN(C2)C3=NC(=NC4=C3N=CN4[C@@H]5C[C@@H](C=C5)CO)N)F</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is a member of 2,6-diaminopurines and an abacavir.


The molecule <smiles>CCCN(CCC)CCC</smiles> <smiles>CCCN(CCC)CCC</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by a propyl group. It is also related to or classified as tertiary amine  .


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1</smiles> is A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is pteroate . It is also related to or classified as pteroates .


The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](C=C1)O)C)C)C)CC(C)C</smiles> <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](C=C1)O)C)C)C)CC(C)C</smiles> is 16alpha-methylaspochalasin J. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a monomethoxyflavanone, a flavanone glycoside and a member of 4'-methoxyflavanones. It derives from a hesperetin.


The molecule <smiles>[O-]S(=O)(=O)Nc1ccccc1</smiles> <smiles>[O-]S(=O)(=O)Nc1ccccc1</smiles> is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is also related to or classified as organic sulfamate oxoanion  .


The molecule <smiles>[C@@H]1([C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]1C)O)=O)CC)C)C)=O)C)CC=O)O[C@H]2[C@H](O)[C@H]([C@@H]([C@H](O2)C)O)N(C)C</smiles> <smiles>[C@@H]1([C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]1C)O)=O)CC)C)C)=O)C)CC=O)O[C@H]2[C@H](O)[C@H]([C@@H]([C@H](O2)C)O)N(C)C</smiles> is A macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has the role of bacterial metabolite . Its functional parent is tylactone . It is also related to or classified as aldehyde  .   It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , tertiary amino compound , monosaccharide derivative .