The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4C=CC=CC4OC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4C=CC=CC4OC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 2-methoxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is O-methylsalicylate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1</smiles> <smiles>NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. Its functional parent is 3',5'-cyclic AMP . It is also related to or classified as 3',5'-cyclic purine nucleotide , primary amino compound , secondary amino compound , adenyl ribonucleotide .


The molecule <smiles>CCCCCC/C=C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecadienoyl-CoA(4-) in which the double bonds are located at positions 9 and 11 of the acyl group and have Z and E geometry, respectively. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (9Z,11E)-octadecadienoyl-CoA.


The molecule <smiles>OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O</smiles> <smiles>OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O</smiles> is A 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has the role of fluorochrome . Its functional parent is fluorescein (acid form) . It is also related to or classified as 2',7'-bis-(2-carboxyethyl)carboxyfluorescein .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of (KDO)3-lipid IVA(7-) . It is also related to or classified as lipid As .


The molecule <smiles>CN(C)C1CSSSC1.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It contains a thiocyclam(1+).


The molecule <smiles>Cl.CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12</smiles> <smiles>Cl.CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12</smiles> is A hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has the role of beta-adrenergic antagonist . It has the role of antiglaucoma drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C</smiles> is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, an epidermal growth factor receptor antagonist and a HIV protease inhibitor. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones.


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C=C6)O)=O)[H])[H])[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C=C6)O)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as phenols  .     It is also related to or classified as delta-lactam  . It is also related to or classified as cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-) . It is also related to or classified as galactosylceramide sulfate  . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5CCO[C@@H]5OC4=CC(=C3C2=O)OC</smiles> is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.


The molecule <smiles>[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O</smiles> <smiles>[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O</smiles> is A organic sodium salt that is the monosodium salt of thiosultap. It has the role of insecticide . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide and an oligosaccharide sulfate. It derives from a N-acetyllactosamine.


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].


The molecule <smiles>CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O</smiles> <smiles>CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O</smiles> is A doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is also related to or classified as S-alkyl thiosulfate anion  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)O)N</smiles> is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has a role as a protein synthesis inhibitor.


The molecule <smiles>CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an organic heterotricyclic compound, a gamma-lactone and an enone.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has the role of antigen . It is a conjugate acid of tetraoleoyl cardiolipin(2-) . It is also related to or classified as cardiolipin  .


The molecule <smiles>[73Ge]</smiles> is the stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2.


The molecule <smiles>[Na+].[Na+].CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees. It has the role of insecticide . It is also related to or classified as organic sodium salt .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO</smiles> is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CCC=CC4)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CCC=CC4)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of cyclohex-1,4-dienecarboxyl-AMP; major microspecies at pH 7.3. Its functional parent is cyclohex-1,4-dienecarboxylate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12</smiles> <smiles>CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12</smiles> is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is a conjugate acid of levobunolol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].O.[Ca+2].[Ca+2]</smiles> is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) having a 6-O-malonyl-beta-D-glucosyl residue attached at the 7-hydroxy position It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a dimethoxyflavone, a dihydroxyflavone, a beta-D-glucoside and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.


The molecule <smiles>C1CN[C@H](C[NH2+]1)C(=O)N</smiles> is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (R)-piperazine-2-carboxamide.


The molecule <smiles>[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2</smiles> <smiles>[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2</smiles> is A homodetic bicyclic heptapeptide having a sulfide bridge. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre. It has the role of antigen . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>[1H+]</smiles> is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has the role of antigen . It is also related to or classified as disaccharide derivative .


The molecule <smiles>[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is A cationic xanthene dye-based amide comjugate. It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as organic anion , xanthene dye .


The molecule <smiles>CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1</smiles> <smiles>CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1</smiles> is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has the role of antigen . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCCCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> <smiles>CCCCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.


The molecule <smiles>Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O</smiles> <smiles>Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O</smiles> is A 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is also related to or classified as C-nitro compound , benzoxazine .


The molecule <smiles>CCCCCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.


The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1</smiles> <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1</smiles> is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O</smiles> is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C</smiles> is a 4alpha-hydroxymethyl steroid that is 5-alpha-cholest-7-en-3beta-ol in which the alpha-hydrogen at position 4 has been replaced by a hydroxymethyl group. It is a 3beta-sterol, a cholestanoid and a 4alpha-hydroxymethyl steroid.


The molecule <smiles>CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> <smiles>CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C</smiles> is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.


The molecule <smiles>CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> <smiles>CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin.


The molecule <smiles>CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> <smiles>CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. It is also related to or classified as emericellamide .


The molecule <smiles>C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)O</smiles> is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)OC)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=C(C=CC=C4)OC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-methoxybenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is adenosine 5'-monophosphate(2-) . Its functional parent is O-methylsalicylate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> <smiles>OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O</smiles> is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. Its functional parent is 2-(alpha-D-mannosyl)-D-glycerate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC[C@H](N1CCCC1=O)C(N)=O</smiles> <smiles>CC[C@H](N1CCCC1=O)C(N)=O</smiles> is A pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C(CC(=O)CC(=O)O)CC(=O)O</smiles> is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.


The molecule <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond. It is also related to or classified as dipeptide  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4CC=CCC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4CC=CCC4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of cyclohex-1,4-dienecarboxyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCN[C@@H](CC(N)=O)C(O)=O</smiles> <smiles>CCN[C@@H](CC(N)=O)C(O)=O</smiles> is an optically active form of N-ethylasparagine having L-configuration.  It is also related to or classified as N-ethylasparagine  . It is also related to or classified as L-asparagine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H](CC(=O)NC(=O)C1=COC(=CC1=O)CC2=CC=CC=C2)C(=O)O</smiles> is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.


The molecule <smiles>OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O</smiles> <smiles>OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a conjugate acid of 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate . It is also related to or classified as dicarboxylic acid , bridged compound .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O</smiles> is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a cardenolide glycoside, a digitoxoside, a monosaccharide derivative and a steroid saponin. It derives from a digoxigenin.


The molecule <smiles>NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O</smiles> is A pyridinium ion obtained by formal condensation of four molecules of lysine. It has the role of biomarker . It is also related to or classified as pyridinium ion , lysine derivative .


The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.


The molecule <smiles>OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F</smiles> <smiles>OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F</smiles> is A BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has the role of fluorochrome . Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene . It is also related to or classified as monocarboxylic acid , BODIPY dye .


The molecule <smiles>CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1</smiles> <smiles>CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1</smiles> is A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent.  It is an inhibitor of the BMK1 kinase pathway. It has the role of protein kinase inhibitor . It is also related to or classified as pyrimidobenzodiazepine .


The molecule <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> is A carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of cholinergic drug . It has the role of neuroprotective agent . It is also related to or classified as carbamate ester , tertiary amino compound .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C\\C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.


The molecule <smiles>CO/C=C(\\C1=CC=CC=C1COC2=C(C=C(C=C2)C(F)(F)F)Cl)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C</smiles> is A sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as alicyclic compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.


The molecule <smiles>OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> <smiles>OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as succinate salt .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O</smiles> is A branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis . It has the role of epitope . It is also related to or classified as oligosaccharide  .


The molecule <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C</smiles> <smiles>CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of rivastigmine. It is a conjugate acid of rivastigmine . It is also related to or classified as organic cation , ammonium ion derivative .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\C=C1/[C@@H](C\C=C/CCCCC)C=CC1=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\C=C1/[C@@H](C\C=C/CCCCC)C=CC1=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and epoxyisoprostanoyl groups at the 1- and 2-positions respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>CC(=O)NCCCNCCCCNCCCN</smiles> is an acetylspermine carrying an acetyl group at position N(1). It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+).


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C</smiles> is A tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of cholinergic drug . It has the role of neuroprotective agent . It is also related to or classified as tartrate salt .


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)O)O)CO)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose.


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


The molecule <smiles>CC(C)C[C@H](CN)CC(O)=O</smiles> <smiles>CC(C)C[C@H](CN)CC(O)=O</smiles> is A gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has the role of anticonvulsant . It has the role of calcium channel blocker . Its functional parent is gamma-aminobutyric acid . It is also related to or classified as gamma-amino acid .


The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>CCCC[N+]1(C)OI([O-])(=O)c2ccccc12</smiles> <smiles>CCCC[N+]1(C)OI([O-])(=O)c2ccccc12</smiles> is A benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position. It is also related to or classified as benziodoxazole .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue.  It is a partial structure of chlamydial lipopolysaccharide (LPS). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O</smiles> <smiles>CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O</smiles> is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has the role of trypanocidal drug .   It is also related to or classified as organofluorine compound  . It is also related to or classified as oxolanes , aromatic ether , N-arylpiperazine , conazole antifungal drug , triazole antifungal drug , triazoles .


The molecule <smiles>CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl</smiles> is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-beta-D-galactosaminide having a methyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. It is a trisaccharide, a D-glucoside and a beta-D-galactoside. It derives from a beta-(1->6)-galactobiose and a lactose.


The molecule <smiles>COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1</smiles> <smiles>COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1</smiles> is A phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. Its functional parent is resorcinol .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O</smiles> <smiles>CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O</smiles> is A quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has the role of diuretic . It has the role of antihypertensive agent . It has the role of ion transport inhibitor . It is also related to or classified as sulfonamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as quinazolines .


The molecule <smiles>C(CC(C(=O)O)N)CC(=O)O</smiles> is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).


The molecule <smiles>N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> <smiles>N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is the open-chain form of D-galactosamine. Its functional parent is aldehydo-D-galactose . It is also related to or classified as D-galactosamine .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> is an N-acetyl-alpha-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide  .


The molecule <smiles>C1=CC=C(C=C1)O</smiles> is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C12=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.


The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3O[C@@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([C@H](O)CO)[H])O)O)NC(CN)=O)C(O)=O)O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O)([C@@H](OP(=O)(OCCN)O)CO[C@H]6O[C@@]([C@H]([C@@H]([C@@H]6O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose formed by a beta-(1->4)-linkage between D-mannose and D-glucose. It has the role of bacterial metabolite . It is also related to or classified as glycosylglucose .


The molecule <smiles>C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C/CCO)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. It is a hydroxy fatty acyl-CoA, a homoallylic alcohol and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a 6-hydroxyhex-3-enoic acid.


The molecule <smiles>OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O</smiles> <smiles>OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O</smiles> is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)OC)O)NC(=O)C</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. It derives from a beta-D-glucuronic acid.


The molecule <smiles>CNCCCCC(N)C(O)=O</smiles> <smiles>CNCCCCC(N)C(O)=O</smiles> is A lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is also related to or classified as lysine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)CO</smiles> is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1</smiles> <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1</smiles> is the Z (syn) isomer of testosterone-3-CMO-Hist. It is also related to or classified as testosterone-3-CMO-Hist  .


The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.


The molecule <smiles>C\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C</smiles> <smiles>C\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C</smiles> is A dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has the role of MALDI matrix material . It is also related to or classified as dinitrile  .


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate.


The molecule <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(=O)NCCc1c[nH]cn1</smiles> <smiles>[H][C@@]12CCC3=C\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\OCC(=O)NCCc1c[nH]cn1</smiles> is the E (anti) isomer of testosterone-3-CMO-Hist. It is also related to or classified as testosterone-3-CMO-Hist  .


The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=C(C6)OC)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . Its functional parent is strychnine . It is also related to or classified as phenols  .    It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>OC(=O)c1ncccc1O</smiles> <smiles>OC(=O)c1ncccc1O</smiles> is A monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has the role of MALDI matrix material . It is also related to or classified as monocarboxylic acid , monohydroxypyridine .


The molecule <smiles>C(C(=N)C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.


The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1</smiles> <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1</smiles> is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. Its functional parent is testosterone . Its functional parent is histamine . It is also related to or classified as oxime O-ether  .


The molecule <smiles>CCOC(=O)/C=C(\\C)/C=C/CC(C)CCCC(C)C</smiles> is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid It has a role as a juvenile hormone mimic. It is a farnesane sesquiterpenoid and an ethyl ester.


The molecule <smiles>FC1=CC=CC(F)=C1C(=O)NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> <smiles>FC1=CC=CC(F)=C1C(=O)NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 2-fluoro-6-(trifluoromethyl)benzyl and (2,6-difluorobenzoyl)amino groups at positions 1 and 3, respectively. It is a inhibitor of Ca(2+) release-activated Ca(2+) (CRAC) channel and inhibits the release of mast cell mediators and T-cell cytokines in human and rat preparations. It has the role of calcium channel blocker . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrazoles , (trifluoromethyl)benzenes .


The molecule <smiles>CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O</smiles> <smiles>CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O</smiles> is A monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a  [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits  antihypertensive activity. It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of angiotensin receptor antagonist . It has the role of environmental contaminant .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid , biphenylyltetrazole .


The molecule <smiles>[O][Br](=O)(=O)=O</smiles> <smiles>[O][Br](=O)(=O)=O</smiles> is bromine tetraoxide. It is also related to or classified as inorganic radical , bromine oxide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O)O)O</smiles> is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is 24-methylene-19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C)C</smiles> is A tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has the role of fungal metabolite . Its functional parent is 24,25-dihydrolanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2</smiles> is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen.


The molecule <smiles>Cc1cc(nc(Nc2ccccc2)n1)C1CC1</smiles> <smiles>Cc1cc(nc(Nc2ccccc2)n1)C1CC1</smiles> is A member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has the role of xenobiotic . It has the role of aryl hydrocarbon receptor agonist . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as aminopyrimidine , secondary amino compound , cyclopropanes , anilinopyrimidine fungicide .


The molecule <smiles>C1CCS(=O)(=O)C1</smiles> is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285℃) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.


The molecule <smiles>COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC</smiles> <smiles>COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC</smiles> is berberine. It has the role of geroprotector . It has the role of antioxidant . It has the role of metabolite . It has the role of hypoglycemic agent . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of potassium channel blocker . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It has the role of EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor . It has the role of EC 1.21.3.3 (reticuline oxidase) inhibitor . It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor . It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor . It has the role of EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor . It is also related to or classified as berberine alkaloid , organic heteropentacyclic compound , alkaloid antibiotic , botanical anti-fungal agent .


The molecule <smiles>C1(=C(C=CC=C1)Cl)[N+](=O)[O-]</smiles> <smiles>C1(=C(C=CC=C1)Cl)[N+](=O)[O-]</smiles> is A C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replaced by chlorine. It is also related to or classified as C-nitro compound , monochlorobenzenes .


The molecule <smiles>Oc1ccc(\C=C\C=O)cc1O</smiles> <smiles>Oc1ccc(\C=C\C=O)cc1O</smiles> is A cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has the role of metabolite .  It is also related to or classified as catechols  . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-undecaprenyl phosphate(2-).


The molecule <smiles>C=1C=CC2=C(C1)CC(C2)=NO</smiles> <smiles>C=1C=CC2=C(C1)CC(C2)=NO</smiles> is indan-2-one oxime. Its functional parent is indan-2-one . It is also related to or classified as ketoxime  . It is also related to or classified as indanes .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C(O)C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(OC)C=C3)=C(O)C=C(O)C2)CO</smiles> is 4-Methoxyphlorizin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H+].C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N</smiles> is an organic cation that is the conjugate acid of phenazopyridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenazopyridine.


The molecule <smiles>O=C(N(C1=CC=C(Cl)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> <smiles>O=C(N(C1=CC=C(Cl)C=C1)C2CCN(CCC=3C=CC=CC3)CC2)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-chlorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).


The molecule <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C3=C(O)C=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC2=C(C(OC)=C(C(O)=C2)CC(=O)C3=C(O)C=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.


The molecule <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> <smiles>COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is berbamunine. It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinolinol , benzyltetrahydroisoquinoline .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.


The molecule <smiles>O(C(=O)[C@H](NCC1=CC=CC=C1)C)C</smiles> <smiles>O(C(=O)[C@H](NCC1=CC=CC=C1)C)C</smiles> is N.alpha.-Benzyl-D-alanine methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxylinoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


The molecule <smiles>CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O</smiles> is a beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.


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


The molecule <smiles>CC1=C(S[C@@]2(N1CC3=CN=C(N=C3N2)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O</smiles> is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]</smiles> is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid.


The molecule <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> is c-14 demethylated eburicol. It has the role of fungal metabolite . Its functional parent is eburicol . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC1=C(C=CC=N1)C(=O)N</smiles> is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO</smiles> <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO</smiles> is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OC(=O)CC(Cc1ccccc1)C(O)=O</smiles> <smiles>OC(=O)CC(Cc1ccccc1)C(O)=O</smiles> is A dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has the role of bacterial xenobiotic metabolite . Its functional parent is succinic acid . It is a conjugate acid of 2-benzylsuccinate(2-) . It is a conjugate acid of (R)-2-benzylsuccinate . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>O(CCCC)CCOCCOCCO</smiles> <smiles>O(CCCC)CCOCCOCCO</smiles> is Triethylene glycol monobutyl ether. It is also related to or classified as poly(ethylene glycol)  .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Azaleatin 3-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\\C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid.


The molecule <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@H]2C(C)(C)O)C</smiles> <smiles>C=1C[C@@]2(CCC1C)[C@@H](CC[C@H]2C(C)(C)O)C</smiles> is (-)-alpha-acorenol. It has the role of metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>OC(=O)CNC(=O)c1ccccc1O</smiles> <smiles>OC(=O)CNC(=O)c1ccccc1O</smiles> is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has the role of uremic toxin . It has the role of human xenobiotic metabolite . Its functional parent is glycine . It is a conjugate acid of salicylurate . It is also related to or classified as N-acylglycine  . It is also related to or classified as secondary carboxamide  .


The molecule <smiles>OP(O)(=O)OP(O)(O)=O</smiles> <smiles>OP(O)(=O)OP(O)(O)=O</smiles> is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of diphosphate(1-) . It is also related to or classified as phosphorus oxoacid , acyclic phosphorus acid anhydride .


The molecule <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).


The molecule <smiles>C1=CC=C(C=C1)C[C@@]2(O/C(=C\\C3=CC=CC=C3)/C(=O)O2)C(=O)O</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate.


The molecule <smiles>O(CCCCCC)C(=O)C=1OC=CC1</smiles> <smiles>O(CCCCCC)C(=O)C=1OC=CC1</smiles> is Hexyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> is the 3-O-sulfo derivative of glycolithocholic acid. Its functional parent is glycolithocholic acid . It is a conjugate acid of sulfoglycolithocholate anion . It is a conjugate acid of sulfoglycolithocholate(2-) . It is also related to or classified as steroid sulfate , bile acid glycine conjugate .


The molecule <smiles>S(OC(CC1=CC(OC)=CC=C1)CCC(O)=O)(O)(=O)=O</smiles> <smiles>S(OC(CC1=CC(OC)=CC=C1)CCC(O)=O)(O)(=O)=O</smiles> is 5-(3-methoxyphenyl)-4-(sulfooxy)pentanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>CCCC(C)(COC(=O)N)COC(=O)NC(C)C</smiles> is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant.


The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl.Cl</smiles> is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).


The molecule <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)CC(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3</smiles> <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)CC(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3</smiles> is Colletotrichamide C. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C/C4=C(O)C=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(=C2)/C=C/C4=C(O)C=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CO</smiles> is 3,4,5-trihydroxy-6-{3-[(E)-2-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)O)O)O</smiles> is a branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-D-GlcpNAc and an alpha-L-Fucp-(1->6)-D-GlcpNAc.


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as ketoheptose phosphate , organophosphate oxoanion .


The molecule <smiles>O(C(C1=CC=CC=C1)C(OC)=O)C</smiles> <smiles>O(C(C1=CC=CC=C1)C(OC)=O)C</smiles> is Acetic acid, methoxyphenyl-, methyl ester. It is also related to or classified as benzyl ether .


The molecule <smiles>C[NH+](C)CCC1=CNC2=C1C(=CC=C2)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin.


The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Quercetin 3-glucosyl-(1->2)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. Its functional parent is 14,15-EET . It is a conjugate acid of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O</smiles> is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.


The molecule <smiles>[O]Br(=O)=O</smiles> <smiles>[O]Br(=O)=O</smiles> is bromine trioxide. It is also related to or classified as inorganic radical , bromine oxide .


The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[C@@H](C(C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid.


The molecule <smiles>[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12</smiles> <smiles>[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12</smiles> is dothiepin hydrochloride. It has the role of antidepressant . It is also related to or classified as hydrochloride .


The molecule <smiles>C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C</smiles> <smiles>C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C</smiles> is cobinamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as cobalt-corrinoid hexaamide .


The molecule <smiles>C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> <smiles>C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CC(C)CCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.


The molecule <smiles>O=C(ON=C1C(=NC=2C=CC=CC21)C3=C(O)NC=4C=C(Br)C(=CC43)[N+](=O)[O-])C</smiles> <smiles>O=C(ON=C1C(=NC=2C=CC=CC21)C3=C(O)NC=4C=C(Br)C(=CC43)[N+](=O)[O-])C</smiles> is 6-bromo-5-nitroindirubin-3'-acetoxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[Cl-]</smiles> <smiles>[Cl-]</smiles> is A halide anion formed when chlorine picks up an electron to form an an anion. It has the role of cofactor . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as halide anion  . It is also related to or classified as monoatomic chlorine .


The molecule <smiles>COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O</smiles> <smiles>COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O</smiles> is Balfourodine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>O=C(NC=1C=NC=CC1)C=2SC=CC2</smiles> <smiles>O=C(NC=1C=NC=CC1)C=2SC=CC2</smiles> is sW106065 is an apoptosis inducer in malignant peripheral nerve sheath tumors (MPNST). SW106065 inhibits ATP consumption of sMPNST and other models of MPNST with an EC50 of 1 uM. SW106065 can be used for MPNST research. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3=CN(C(=O)NC3=O)COCCO</smiles> is a benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. It is a primary alcohol, a benzyl ether and a hydroxyether. It derives from a uracil.


The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. Its functional parent is 11,12-EET . It is a conjugate acid of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).


The molecule <smiles>C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4</smiles> <smiles>C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4</smiles> is A member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as phenanthrolines .


The molecule <smiles>[C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> <smiles>[C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. 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 tertiary alcohol  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TDP.


The molecule <smiles>CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O</smiles> <smiles>CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and benzyl groups at position 3 and 6, respectively. It is a natural product found in Staphylococcus aureus that inhibits calpain in a casein hydrolysis assay (IC50 = 1.3 muM), contributes to S. aureus infection in mice, and alters human keratinocyte gene expression. It has the role of bacterial metabolite . It has the role of calpain inhibitor . It is also related to or classified as pyrazinone , benzenes .


The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C</smiles> <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C</smiles> is Caryoptosidic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC=C1C=O)[N+](=O)[O-]</smiles> is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S=C=NCc1ccccc1</smiles> <smiles>S=C=NCc1ccccc1</smiles> is benzyl isothiocyanate. It has the role of antibacterial drug .  It is also related to or classified as isothiocyanate  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC2=C(C(=C1)[O-])C(=O)C(=O)C=C2O</smiles> is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone.


The molecule <smiles>[H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C</smiles> <smiles>[H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C</smiles> is A carbotricyclic compound that is tricyclo[7.2.0.0(2,5)]undecane which is substituted by a hydroxy group at position 6 and by methyl groups at positions 2, 6, 10 and 10 (the 1S,2R,5S,6S,9S-diastereoisomer). It is a sesquiterpenoid isolated from Pinus koraiensis. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C=C(CCC(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid.


The molecule <smiles>OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has the role of fundamental metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1=CC(=C(C=C1)NC=NC)C</smiles> is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines.


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-(Z)-dehydro-3,4-dihydroxytyrosyl) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC(=CCC/C(=C\\COC(=O)C)/C)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It derives from a nerol.


The molecule <smiles>O=C1OC(C2=CC(=C(OC(=O)C)C(=C2)C)CC)=CC=C1C</smiles> <smiles>O=C1OC(C2=CC(=C(OC(=O)C)C(=C2)C)CC)=CC=C1C</smiles> is Penipyrol B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.


The molecule <smiles>C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F</smiles> is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.


The molecule <smiles>CC(C(C)=O)C(=O)OCc1ccccc1</smiles> <smiles>CC(C(C)=O)C(=O)OCc1ccccc1</smiles> is A benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of  benzyl alcohol. Its functional parent is 2-methylacetoacetic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as beta-ketoester , methyl ketone , benzyl ester .


The molecule <smiles>FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> <smiles>FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is A monoazo compound that is a photoisomerizable analogue of GSK-5498A. It is a Ca2+ release-activated Ca2+ (CRAC) channel inhibitor which exists in the trans-configuration in the dark (415nm) and in the cis-configuration under 365 nm illumination. It has the role of calcium channel blocker .  It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrazoles , monoazo compound , (trifluoromethyl)benzenes .


The molecule <smiles>C1CC(NC1)C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline.


The molecule <smiles>C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C</smiles> is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1</smiles> <smiles>C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1</smiles> is the  (2R,3S)-stereoisomer of  benzyl 2-methyl-3-hydroxybutanoate. It is also related to or classified as benzyl 2-methyl-3-hydroxybutanoate  .


The molecule <smiles>C1=COC(=C1)C(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5</smiles> is Neobignonoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.


The molecule <smiles>O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> <smiles>O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> is Gravacridonetriol. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CSCCC[C@@H](C(=O)O)N(O)O</smiles> is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate.


The molecule <smiles>O=C(C=1N=C(C=CC1)C2=NC=3C=CC=CC3N2)N4CCN(C(=O)C=5N=C(C=CC5)C6=NC=7C=CC=CC7N6)CC4</smiles> <smiles>O=C(C=1N=C(C=CC1)C2=NC=3C=CC=CC3N2)N4CCN(C(=O)C=5N=C(C=CC5)C6=NC=7C=CC=CC7N6)CC4</smiles> is omilancor (BT-11) is an orally active lanthionine synthetase C-like 2 (LANCL2) binding compound for treating inflammatory bowel disease (IBD) (Kd value of 7.7 uM). It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)C(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)C(=O)c1ccccc1</smiles> is A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has the role of human xenobiotic metabolite . Its functional parent is glyoxylate . It is also related to or classified as glyoxylates  .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is also related to or classified as steroid phosphate oxoanion .


The molecule <smiles>COC(=O)C[C@H](C(=O)O)N</smiles> is a dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has a role as a bacterial metabolite. It is a D-aspartic acid derivative and a dicarboxylic acid monoester.


The molecule <smiles>NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> <smiles>NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by an azido group at position 4. It is also related to or classified as azide  . It is also related to or classified as phenylalanine derivative , aromatic amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O</smiles> is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.


The molecule <smiles>CNC1(CCCCC1=O)c1ccccc1Cl</smiles> <smiles>CNC1(CCCCC1=O)c1ccccc1Cl</smiles> is A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has the role of analgesic . It has the role of xenobiotic . It has the role of intravenous anaesthetic . It has the role of neurotoxin . It has the role of NMDA receptor antagonist . It has the role of environmental contaminant . It is also related to or classified as cyclohexanones , secondary amino compound , monochlorobenzenes .


The molecule <smiles>[O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>[O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. Its functional parent is 8,9-EET . It is a conjugate acid of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .