The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)C</smiles> is Hispidulin 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1ccccc1CCC([O-])=O</smiles> <smiles>Oc1ccccc1CCC([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of fungal xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is propionate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O</smiles> <smiles>C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O</smiles> is A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has the role of vasodilator agent . Its functional parent is nicotinic acid . It is also related to or classified as benzyl ester .


The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C=O)[C@@H](O)CO</smiles> <smiles>O[C@@H]([C@H](O)[C@@H](O)C=O)[C@@H](O)CO</smiles> is the open chain form of L-idose. It is also related to or classified as L-idose  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])N)N</smiles> is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tripeptide, a C-nitro compound, a member of furans and a member of indoles.


The molecule <smiles>Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12</smiles> <smiles>Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12</smiles> is A member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has the role of mutagen . It is also related to or classified as organobromine compound  . It is also related to or classified as tetraphenes .


The molecule <smiles>CC1COC2(N1CC(=O)Nc1ccc(Cl)cc21)c1ccccc1Cl</smiles> <smiles>CC1COC2(N1CC(=O)Nc1ccc(Cl)cc21)c1ccccc1Cl</smiles> is mexazolam. It is also related to or classified as hemiaminal ether  . It is also related to or classified as oxazolobenzodiazepine .


The molecule <smiles>N1C(=C(C(=C1C(=O)[O-])C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C([O-])=O</smiles> <smiles>N1C(=C(C(=C1C(=O)[O-])C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.


The molecule <smiles>O1[C@@H]([C@H](O)CC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> <smiles>O1[C@@H]([C@H](O)CC2=C1C(=C(OC)C=C2)C)C3=CC=C(O)C=C3</smiles> is Tupichinol A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has the role of human metabolite . It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-) . It is also related to or classified as beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc  .


The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(C(C)S2)=O)CC=3OC=CC3)Cl</smiles> <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(C(C)S2)=O)CC=3OC=CC3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(2-furylmethyl)-5-methyl-thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1</smiles> is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. Its functional parent is 7,8-dihydroneopterin . It is a conjugate acid of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-) . It is also related to or classified as neopterins , pterin phosphate , dihydropterin .


The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EET(1-). It derives from an arachidonate. It is a conjugate base of an 11,12-EET.


The molecule <smiles>O=C1N(C(=O)C(=CC2=CC=CC=C2)NC1=O)C</smiles> <smiles>O=C1N(C(=O)C(=CC2=CC=CC=C2)NC1=O)C</smiles> is Lansai F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of sialyl, beta-D-galactosyl and (at the reducing end) N-acetyl-D-glucosamine residues linked in sequence (1->6) and (1->4). It is also related to or classified as neuraminic acids , amino trisaccharide .


The molecule <smiles>C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F.Cl.Cl</smiles> is a hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a PF-670462 free base(2+).


The molecule <smiles>NC(=O)CN(CC(O)=O)CC(O)=O</smiles> <smiles>NC(=O)CN(CC(O)=O)CC(O)=O</smiles> is A  tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 degreeC. Its functional parent is nitrilotriacetic acid . It is a conjugate acid of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) . It is also related to or classified as dicarboxylic acid , ADA , tricarboxylic acid amide .


The molecule <smiles>Cl[Fe-](Cl)(Cl)Cl</smiles> <smiles>Cl[Fe-](Cl)(Cl)Cl</smiles> is tetrachloroferrate(1-). It is also related to or classified as iron coordination entity , perchlorometallate anion .


The molecule <smiles>CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of mouse metabolite .  It is also related to or classified as aryl dialkyl phosphate  . It is also related to or classified as organophosphate insecticide .


The molecule <smiles>CC1(C2CCC(=C)C1C2)C</smiles> is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.


The molecule <smiles>O=C1N(C(C(=O)NC1=O)=CC(C)C)C</smiles> <smiles>O=C1N(C(C(=O)NC1=O)=CC(C)C)C</smiles> is Lansai E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>Clc1cccc2ccc(=O)[nH]c12</smiles> <smiles>Clc1cccc2ccc(=O)[nH]c12</smiles> is 8-chloroquinolin-2(1H)-one.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</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 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5,6-EET. It is a conjugate acid of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-).


The molecule <smiles>CP(O)(O)=O</smiles> <smiles>CP(O)(O)=O</smiles> is A one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. Its functional parent is phosphonic acid . It is a conjugate acid of methylphosphonate(1-) . It is also related to or classified as phosphonic acids , one-carbon compound .


The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCC</smiles> <smiles>O=C(CCCCCCCCC(O)=O)CCC</smiles> is 10-keto tridecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>OC(=O)c1ccc(O)c(O)c1C(O)=O</smiles> <smiles>OC(=O)c1ccc(O)c(O)c1C(O)=O</smiles> is 3,4-dihydroxyphthalic acid. Its functional parent is phthalic acid . It is a conjugate acid of 3,4-dihydroxyphthalate(2-) . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)[C@@H](C(=O)O3)COC)C)OC(=O)C)/C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid.


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)([C@H](O)CC5)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)([C@H](O)CC5)C)C)=O</smiles> is (1S,2R,4R,10S,11R,14S)-11-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H]([C@@H]([C@@H](CO)O)O)O)(O)=O)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@@H]([C@@H]([C@@H](CO)O)O)O)(O)=O)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-pentadecenoyl-CoA(4-).


The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1</smiles> <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1</smiles> is A 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is methylcobalamin. It has the role of cofactor . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as cobalamins .


The molecule <smiles>CC(=CC/C=C(\\C)/C1CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)C</smiles> is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.


The molecule <smiles>[O-]C(=O)C1CCCN1</smiles> <smiles>[O-]C(=O)C1CCCN1</smiles> is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)CC3C=CCCC3</smiles> <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)CC3C=CCCC3</smiles> is Salinosporamide J. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@H]([C@H]([C@H](CO)O)O)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](COP(OC[C@H]([C@H]([C@H](CO)O)O)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=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(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>CCC1=CN(CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+).


The molecule <smiles>Cc1cccc2cccnc12</smiles> <smiles>Cc1cccc2cccnc12</smiles> is A methylquinoline carrying a methyl substituent at position 8. It is also related to or classified as methylquinoline .


The molecule <smiles>C1C(=O)NCC(=O)N1</smiles> is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.


The molecule <smiles>ClC1=C(/C=C/C)C(O)C(C1O)O</smiles> <smiles>ClC1=C(/C=C/C)C(O)C(C1O)O</smiles> is Cryptotriol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CCC/C=C\1/C=2CCCCC2C(=O)O1</smiles> <smiles>CCC/C=C\1/C=2CCCCC2C(=O)O1</smiles> is A member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is also related to or classified as gamma-lactone  . It is also related to or classified as 2-benzofurans , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is a sialotetraosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.


The molecule <smiles>[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene. It has the role of nonionic surfactant . It is also related to or classified as fluorohydrocarbon .


The molecule <smiles>Cl.Cl.ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> <smiles>Cl.Cl.ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> is mosapramine dihydrochloride. It has the role of dopaminergic antagonist . It has the role of second generation antipsychotic . It is also related to or classified as racemate .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino heptasaccharide in which N-acetyl-beta-D-glucosamine carries two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as neuraminic acids , amino heptasaccharide .


The molecule <smiles>O1C([C@@H](OC(=O)/C=C/C2=CC=C(OC)C=C2)[C@H](O)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O1C([C@@H](OC(=O)/C=C/C2=CC=C(OC)C=C2)[C@H](O)C(O)[C@@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Apigenin 7-rhamnosyl-(1->6)-(4''-E-p-methoxycinnamoylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin I2(1-). It is a conjugate base of a 19-hydroxyprostaglandin I2.


The molecule <smiles>ClC1=C(/C=C/C)C(O)[C@@H]([C@@H]1O)Cl</smiles> <smiles>ClC1=C(/C=C/C)C(O)[C@@H]([C@@H]1O)Cl</smiles> is Cryptodiol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O</smiles> <smiles>[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O</smiles> is mithramycin. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor .  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as carbohydrate-containing antibiotic , anthracycline antibiotic , aureolic acid .


The molecule <smiles>OCC=1[C@H]([C@@H](CC1CO)O)CCO</smiles> <smiles>OCC=1[C@H]([C@@H](CC1CO)O)CCO</smiles> is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has the role of sedative . 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 tetrol , alicyclic compound .


The molecule <smiles>C[S+](C)CCC(=O)[O-]</smiles> is a sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has a role as an osmolyte and a marine metabolite.


The molecule <smiles>O1C(CCC2=C1C(=C(OC)C(=C2O)C)C)C3=CC=4OCOC4C=C3O</smiles> <smiles>O1C(CCC2=C1C(=C(OC)C(=C2O)C)C)C3=CC=4OCOC4C=C3O</smiles> is 5,2'-Dihydroxy-7-methoxy-6,8-dimethyl-4',5'-methylenedioxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CC(=O)CC([O-])=O</smiles> <smiles>CC(=O)CC(=O)CC([O-])=O</smiles> is the conjugate base of triacetic acid; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> <smiles>Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O</smiles> is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a conjugate acid of quercetin 3,3',7-trissulfate(4-) . It is also related to or classified as aryl sulfate oxoanion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)OC2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O</smiles> is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an anthranilate. It is a conjugate base of a N-(5-phospho-beta-D-ribosyl)anthranilic acid.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(O)CC6)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(O)CC6)C)C</smiles> is Quanolirone II. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>N1CCCC[C@H]1C(O)=O</smiles> <smiles>N1CCCC[C@H]1C(O)=O</smiles> is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of L-pipecolate . It is also related to or classified as pipecolic acid  .


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


The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2]</smiles> is a hydrate that is the hexahydrate of nickel sulfate. It has a role as a sensitiser. It contains a nickel sulfate.


The molecule <smiles>[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> <smiles>[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O</smiles> is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group.  Major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(N[C@H](COC(=O)C)CCCCNC(=O)C[C@H](NC=O)C)C[C@H](NC=O)C</smiles> <smiles>O=C(N[C@H](COC(=O)C)CCCCNC(=O)C[C@H](NC=O)C)C[C@H](NC=O)C</smiles> is SF2768 I. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])[H])C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])[H])C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has the role of metabolite . It has the role of antineoplastic agent . It has the role of tubulin modulator . It has the role of microtubule-stabilising agent . It is also related to or classified as epoxide  . It is also related to or classified as epothilone .


The molecule <smiles>CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1</smiles> <smiles>CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has the role of anticonvulsant . It is also related to or classified as barbiturates  .


The molecule <smiles>C(=NO)C=NO</smiles> is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. It derives from a glyoxal.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4).


The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)N</smiles> <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)N</smiles> is Proximicin A. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>OC([C@H]1NC([C@](CC1)(CN)O)=O)=O</smiles> <smiles>OC([C@H]1NC([C@](CC1)(CN)O)=O)=O</smiles> is A delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has the role of bacterial metabolite . Its functional parent is L-pipecolic acid .   It is also related to or classified as delta-lactam  . It is also related to or classified as amino alcohol , N-acyl-L-alpha-amino acid .


The molecule <smiles>CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO</smiles> is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol.


The molecule <smiles>OCCN(CCO)CCS(O)(=O)=O</smiles> <smiles>OCCN(CCO)CCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 7.15 at 20 degreeC. It is a conjugate acid of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate . It is also related to or classified as amino sulfonic acid , BES .


The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1</smiles> is A pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has the role of metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as dihydroxypyridine , pyridine alkaloid , pyridone , aromatic ketone .


The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-(phosphonooxy)octadecenoate(3-).


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)C=C6)C)CC5)C)C)[C@@H]7O[C@@H]([C@H]8O[C@@H]9O[C@@H](C)C(C[C@@H]9O[C@@H]8C7)=O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@@](CC4=C3O)(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H](C(=O)C=C6)C)CC5)C)C)[C@@H]7O[C@@H]([C@H]8O[C@@H]9O[C@@H](C)C(C[C@@H]9O[C@@H]8C7)=O)C</smiles> is Grincamycin G. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]</smiles> <smiles>[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]</smiles> is sparteine. It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O</smiles> is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3CC(=O)C[C@@H](O)C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O)=CC3CC(=O)C[C@@H](O)C)C=C2C(=O)C=4C1=C(O)C(=C(O)C4)C</smiles> is UCE-6. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(C)(C)C1=CC2=C(C=C1)[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C</smiles> is a dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a dibenzopyran, an organic heterotricyclic compound and a benzochromene.


The molecule <smiles>[O-][N+](=O)NCN[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)NCN[N+]([O-])=O</smiles> is methylenedinitramine. It is also related to or classified as nitramine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C1COCO1</smiles> is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.


The molecule <smiles>CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. Its functional parent is coenzyme A . It is a conjugate acid of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) . It is also related to or classified as 2-enoyl-CoA .


The molecule <smiles>O=C1Cc2ccccc2C1</smiles> <smiles>O=C1Cc2ccccc2C1</smiles> is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has the role of xenobiotic metabolite . It is also related to or classified as indanone .


The molecule <smiles>CCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 2-hydroxybutyric acid.


The molecule <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@]7(O)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> <smiles>ClC1=C2C3=C4C=5[C@@H](OC([C@@H]6[C@]3(O)[C@H](C6)C(C2)=C)(C)C)[C@]7(O)CC[C@@]8([C@@]([C@]7(C5NC4=C1)C)(CC[C@H]9[C@@]8%10O[C@@H]%10[C@@H](O)[C@H](O9)C(=C)C)C)O</smiles> is 19-hydroxypenitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C</smiles> <smiles>Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C</smiles> is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of FMNH2(3-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group and at the para position by an amino group. The disodium salt is the biological stain 'fast yellow'. It is a member of azobenzenes, an amino sulfonic acid and a primary arylamine. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate.


The molecule <smiles>C(CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCC</smiles> <smiles>C(CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCCC</smiles> is A fluoroalkane that is hexadecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It has the role of nonionic surfactant . It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorohydrocarbon .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC(=O)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC(=O)C)C(=C1O)C3=CC=C(OC)C=C3</smiles> is Terrelactone B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O</smiles> is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.


The molecule <smiles>C=12[N-]C(NC(C1NC=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> <smiles>C=12[N-]C(NC(C1NC=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH+]=C(N)N)O)O)O)O)O</smiles> is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol.


The molecule <smiles>Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1</smiles> <smiles>Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1</smiles> is A sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has the role of antiinfective agent . Its functional parent is sulfanilamide .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , sulfonamide antibiotic .


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


The molecule <smiles>O1CC(C(=O)C2=C1C=C3OC=CC3=C2)C4=C(OC)C=C(OC)C=C4</smiles> <smiles>O1CC(C(=O)C2=C1C=C3OC=CC3=C2)C4=C(OC)C=C(OC)C=C4</smiles> is Neoraunone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has the role of thyroid hormone . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 3,3',5-triiodo-L-thyroninate . It is also related to or classified as iodophenol  .  It is also related to or classified as 2-halophenol  . It is also related to or classified as iodothyronine .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O</smiles> is a streptomycin phosphate having the phosphate group placed at the 3''-position. It is a conjugate base of a streptomycin 3''-phosphate(1+).


The molecule <smiles>CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O</smiles> is a monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has a role as a plant metabolite. It is an epoxy fatty acid, a monounsaturated fatty acid, a long-chain fatty acid and an epoxyoctadecenoic acid. It derives from an octadec-9-enoic acid. It is a conjugate acid of a vernolate.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=CC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C[C@@H](O)CCCCC)C=CC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1(C=CC(=CC1)COC)O</smiles> <smiles>C=1(C=CC(=CC1)COC)O</smiles> is A member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has the role of plant metabolite . It is also related to or classified as phenols  .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a hepatoprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C</smiles> <smiles>COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C</smiles> is Akuammidine. It is also related to or classified as methyl ester  . It is also related to or classified as indole alkaloid .


The molecule <smiles>O1[C@@H](OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C(=C(O)C=C(O)C2)C(=O)/C=C/C3=CC=C(O)C=C3)C(O)[C@@H](O)[C@H](O)C1</smiles> is Chalconaringenin 2'-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@H]([C@H](OC(=O)C)C(O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC=C(O)C=C5)C</smiles> <smiles>O1[C@H]([C@H](OC(=O)C)C(O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC=C(O)C=C5)C</smiles> is 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCC1NC=NC1=O</smiles> <smiles>OC(=O)CCC1NC=NC1=O</smiles> is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has the role of mouse metabolite . It is a conjugate acid of 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide . It is a conjugate acid of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) . It is also related to or classified as imidazolone , monocarboxylic acid .


The molecule <smiles>CC(=O)[O-].[Tl+]</smiles> is an acetate salt comprising equal numbers of acetate and thallium ions. It has a role as a neurotoxin and an apoptosis inducer. It is a thallium molecular entity and an acetate salt. It contains a thallium(1+).


The molecule <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)[C@H](C6)O)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> <smiles>O=C1O[C@]2(C(=C)[C@@]34[C@@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)[C@H](C6)O)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C</smiles> is 2-hydroacetoxydehydroaustin. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)OC\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is retinyl acetate. Its functional parent is all-trans-retinol . It is also related to or classified as acetate ester  .


The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(=S)NCCC=1C=CC=CC1</smiles> <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(=S)NCCC=1C=CC=CC1</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. Its functional parent is phenethyl isothiocyanate . It is a conjugate acid of S-[(2-phenylethyl)carbamothioyl]glutathione(1-) . It is also related to or classified as glutathione conjugate , dithiocarbamic ester .


The molecule <smiles>CC(=O)OCC[N+](C)(C)C</smiles> is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.


The molecule <smiles>CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of N-acetyl-LL-2,6-diaminopimelic acid. It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>Cl.COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> <smiles>Cl.COc1ccc(OC)c(c1)C(O)CNC(=O)CN</smiles> is A hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC2=C(C3=C(O)C4=CC=CC(O)=C4C(=O)C3=C2N)C(O)=C1</smiles> <smiles>CC1=CC2=C(C3=C(O)C4=CC=CC(O)=C4C(=O)C3=C2N)C(O)=C1</smiles> is an organic heterotetracyclic compound that is 10H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4, 5 and 9, oxo group at position 10, and an amino group at position 11. It has the role of bacterial metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , primary amino compound .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is antioside. Its functional parent is antiogenin . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>CC[NH+](CC)CCNC(=O)C1=CC(=C(C=C1OC)[NH3+])Cl.O.[Cl-].[Cl-]</smiles> is a hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It is a hydrochloride and a hydrate. It contains a metoclopramide hydrochloride and a metoclopramide(2+).


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12</smiles> is the 5'-monophosphate of 6-deoxyinosine. Its functional parent is inosine . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>CC(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. Its functional parent is 2-cis-abscisic acid . It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as oxo monocarboxylic acid .


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


The molecule <smiles>O(C1=C(C=CC=C1C(O)=O)C)C(=O)C</smiles> <smiles>O(C1=C(C=CC=C1C(O)=O)C)C(=O)C</smiles> is CRESOPYRINE.   It is also related to or classified as carboxylic ester  . It is also related to or classified as benzoic acids , salicylates .


The molecule <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC(=S)NCCC=1C=CC=CC1</smiles> <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC(=S)NCCC=1C=CC=CC1</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)O</smiles> is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.


The molecule <smiles>Oc1ccc2ncccc2c1</smiles> <smiles>Oc1ccc2ncccc2c1</smiles> is A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 6. It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C[S+](C)CC[C@@H](C(=O)[O-])N</smiles> is a sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. It is a sulfonium betaine and a methyl-L-methionine. It derives from a L-methioninate. It is a conjugate base of a S-methyl-L-methionine.


The molecule <smiles>C[C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O</smiles> is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen.


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@](C3=C2)(CCC(C4(C)C)=O)CO)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@](C3=C2)(CCC(C4(C)C)=O)CO)O)C</smiles> is Hebetaeltin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(=C(/O)\C=C\C(=O)O)\C(CC(=O)O)=O</smiles> <smiles>C(=C(/O)\C=C\C(=O)O)\C(CC(=O)O)=O</smiles> is (2E,4Z)-4-Hydroxy-6-oxo-2,4-octadienedioic acid. It is also related to or classified as enol  . It is also related to or classified as oxo dicarboxylic acid .


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


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion.


The molecule <smiles>C1(CCCN(C=2C1=CC=CC2)C(C3=CC=C(C=C3)NC(C4=C(C=CC=C4)C)=O)=O)N(C)C.Cl</smiles> <smiles>C1(CCCN(C=2C1=CC=CC2)C(C3=CC=C(C=C3)NC(C4=C(C=CC=C4)C)=O)=O)N(C)C.Cl</smiles> is Mozavaptane hydrochloride. It has the role of aquaretic . It is also related to or classified as benzamides .


The molecule <smiles>OC(=O)CC/C=C\CC/C=C\CC/C=C\C/C=C\CC/C=C\CC</smiles> <smiles>OC(=O)CC/C=C\CC/C=C\CC/C=C\C/C=C\CC/C=C\CC</smiles> is Clupadonic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[Cl-].[N+]1(=C(SC2=C1C=CC=3C2=CC=CC3)\C=C\C=C/4\SC(C5=CC=CC=C5)=C(N4CC)C=6C=CC=CC6)CC</smiles> <smiles>[Cl-].[N+]1(=C(SC2=C1C=CC=3C2=CC=CC3)\C=C\C=C/4\SC(C5=CC=CC=C5)=C(N4CC)C=6C=CC=CC6)CC</smiles> is (2E)-3-Ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;chloride. It has the role of anticoronaviral agent . It is also related to or classified as naphthothiazole .


The molecule <smiles>C(C(=O)NO)P(=O)(O)O</smiles> is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It derives from an acetic acid.


The molecule <smiles>CCCO</smiles> <smiles>CCCO</smiles> is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has the role of metabolite . It has the role of protic solvent . It is also related to or classified as short-chain primary fatty alcohol  . It is also related to or classified as propan-1-ols  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is A 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. Its functional parent is campestanol . It is also related to or classified as C28-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> <smiles>[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> is paraquat dichloride. It has the role of herbicide . It has the role of photosystem-I inhibitor . It is also related to or classified as organic chloride salt .


The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group. Its functional parent is menadiol . It is a conjugate acid of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-) . It is also related to or classified as naphthalenediols , glutathione conjugate , aryl sulfide .


The molecule <smiles>CCCCC/C=C\\CC(C(CCCCCCCC(=O)O)O)O</smiles> is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-).


The molecule <smiles>CC1=C(C(=C(C=C1)CCCCC(=O)[O-])OC)OC</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.


The molecule <smiles>C(C(C(=O)[O-])O)(C([O-])=O)C</smiles> <smiles>C(C(C(=O)[O-])O)(C([O-])=O)C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. Its functional parent is glyceric acid . It is a conjugate acid of 3-ADP-2-phosphoglycerate(5-) . It is also related to or classified as 3-ADP-glyceric acid  . It is also related to or classified as tetronic acid derivative .


The molecule <smiles>O[Si](O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-).


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is A brassinosteroid that is castasterone in which the oxo group at position 6 has been converted to a hydroxy group (the 6alpha-stereoisomer). It has the role of plant metabolite . Its functional parent is castasterone .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 6alpha-hydroxy steroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O</smiles> is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is parathion. It has the role of acaricide . It has the role of agrochemical . It has the role of avicide . 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 mouse metabolite . Its functional parent is 4-nitrophenol . It is also related to or classified as organothiophosphate insecticide , C-nitro compound , organic thiophosphate .


The molecule <smiles>Sc1ncnc2nc[nH]c12</smiles> <smiles>Sc1ncnc2nc[nH]c12</smiles> is A thiol that is the tautomer of mercaptopurine. It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as aryl thiol  .


The molecule <smiles>C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.


The molecule <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCCC</smiles> <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCCC</smiles> is Chrysotrione B. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>[H]C(=O)\C=C\C</smiles> <smiles>[H]C(=O)\C=C\C</smiles> is an enal consisting of propene having a formyl group at the 1-position. It is also related to or classified as enal  .


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


The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C</smiles> is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.


The molecule <smiles>O1C=2C(=C(O)C=C(C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> <smiles>O1C=2C(=C(O)C=C(C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is Saltillin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is 3-ADP-glyceric acid. It is a conjugate acid of 3-ADP-glycerate(3-) . It is also related to or classified as monophosphoglyceric acid , nucleotide-aldonic acid , tetronic acid derivative .


The molecule <smiles>[Ge-4]</smiles> <smiles>[Ge-4]</smiles> is germide(4-). It is also related to or classified as monoatomic tetraanion  . It is also related to or classified as elemental germanium .


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(O)C(O)OC2CO)C1O</smiles> <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(O)C(O)OC2CO)C1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino hexasaccharide .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Isookaninglucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C</smiles> <smiles>COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C</smiles> is Akuammine. It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  .


The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol C.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C(=O)[O-])OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (R)-dichlorprop. It is an enantiomer of a (S)-dichlorprop(1-).


The molecule <smiles>OC(=O)COc1nn(Cc2ccccc2)c2ccccc12</smiles> <smiles>OC(=O)COc1nn(Cc2ccccc2)c2ccccc12</smiles> is A monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has the role of non-steroidal anti-inflammatory drug . It has the role of radical scavenger . It is also related to or classified as monocarboxylic acid , indazoles .


The molecule <smiles>O1C(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> is 5-Hydroxy-7-methoxy-8-C-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NCP(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid.


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . Its functional parent is (+)-catechin . Its functional parent is (-)-epicatechin . It is also related to or classified as proanthocyanidin , hydroxyflavan .


The molecule <smiles>O=C(O)CCCCCCCC=[C@@]=CC#CC#CCCC</smiles> <smiles>O=C(O)CCCCCCCC=[C@@]=CC#CC#CCCC</smiles> is Phomallenic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(CC(=O)[H])C</smiles> <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(CC(=O)[H])C</smiles> is A glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. Its functional parent is crotonaldehyde . It is also related to or classified as organic sulfide  . It is also related to or classified as S-substituted glutathione  . It is also related to or classified as aldehyde  . It is also related to or classified as glutathione conjugate .


The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)NS(=O)(=O)C</smiles> is an N-sulfonylcarboxamide that is (Z)-11-methyldodec-2-enamide in which one of the hydrogens attached to the nitrogen is replaced by a methanesulfonyl (mesyl) group. It derives from a methanesulfonic acid.


The molecule <smiles>O(C=1C(C(=O)C(=C(O)C1C)C(=O)/C=C/C2=CC=CC=C2)(C)C)C</smiles> <smiles>O(C=1C(C(=O)C(=C(O)C1C)C(=O)/C=C/C2=CC=CC=C2)(C)C)C</smiles> is Desmosdumotin C. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H]P(O)(=O)CC(=O)C(O)=O</smiles> <smiles>[H]P(O)(=O)CC(=O)C(O)=O</smiles> is 3-[hydroxy(oxido)phosphoranyl]pyruvic acid. Its functional parent is phosphinic acid . Its functional parent is pyruvic acid . It is a conjugate acid of 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-) . It is also related to or classified as phosphinic acids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid.


The molecule <smiles>CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone having a structure of naringenin prenylated at C-6. It has the role of T-type calcium channel blocker . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as trihydroxyflavanone .


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


The molecule <smiles>CCc1cccc(CC)c1N(COC)C(=O)CCl</smiles> <smiles>CCc1cccc(CC)c1N(COC)C(=O)CCl</smiles> is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N-phenylacetamide . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic amide .


The molecule <smiles>N#N</smiles> <smiles>N#N</smiles> is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has the role of food packaging gas . It has the role of food propellant . It is also related to or classified as gas molecular entity , elemental molecule , diatomic nitrogen .


The molecule <smiles>CCCCC/C=C/C=C/C=C/C(=C/1\\C(=O)C(N(C1=O)C)CO)/O</smiles> is a member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.


The molecule <smiles>C=1(C=CC(=CC1O)CCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>C=1(C=CC(=CC1O)CCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a  transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has the role of TRPV1 agonist . Its functional parent is oleic acid . Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as N-(fatty acyl)-dopamine  . It is also related to or classified as catechols  . It is also related to or classified as fatty amide .


The molecule <smiles>C[Hg]Cl</smiles> <smiles>C[Hg]Cl</smiles> is methylmercury chloride. Its functional parent is methylmercury(.) . It is also related to or classified as chlorine molecular entity , mercury coordination entity , one-carbon compound .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Isorhamnetin 3-(6''-(E)-sinapoylsophoroside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O</smiles> is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.


The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3S)-3-isopropenyl-6-oxoheptanoic acid.


The molecule <smiles>O=C(CC1=C(C(OC)=C(C)C(=C1)O)C=O)C</smiles> <smiles>O=C(CC1=C(C(OC)=C(C)C(=C1)O)C=O)C</smiles> is Sporulosaldein C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)C(=O)O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has the role of alkylating agent . It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of S-(chloromethyl)glutathione(1-) . It is also related to or classified as S-substituted glutathione  . It is also related to or classified as organochlorine compound  .


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


The molecule <smiles>C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]</smiles> is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-).


The molecule <smiles>[Si+]</smiles> <smiles>[Si+]</smiles> is silicon(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as elemental silicon .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O</smiles> <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a conjugate acid of tetracenomycin F1(1-) . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid , tetracenomycin .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid.


The molecule <smiles>O=C(CC1=C(C(OC)=C(C=O)C(=C1)O)C=O)C</smiles> <smiles>O=C(CC1=C(C(OC)=C(C=O)C(=C1)O)C=O)C</smiles> is Sporulosaldein B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2C</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2C</smiles> is 5,4'-Dihydroxy-3,7,3'-trimethoxy-8-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C([O-])CNC([C@H](CSCCl)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O</smiles> <smiles>O=C([O-])CNC([C@H](CSCCl)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C</smiles> is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines.


The molecule <smiles>Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O</smiles> <smiles>Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O</smiles> is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of anaesthesia adjuvant . It has the role of first generation antipsychotic .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , aromatic ketone .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1</smiles> is an organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][N+](CCO)(CCO)CCS([O-])(=O)=O</smiles> <smiles>[H][N+](CCO)(CCO)CCS([O-])(=O)=O</smiles> is 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate. It is a conjugate acid of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate .  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  . It is also related to or classified as BES .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4</smiles> is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes and an imidazole antifungal drug.


The molecule <smiles>NN1N=NC2=CC=CC=C12</smiles> <smiles>NN1N=NC2=CC=CC=C12</smiles> is A member of the class of benzotriazoles that is 1H-benzotriazole substituted by an amino group at position 1. It is a non-specific and irreversible inhibitor of cytochrome P450 enzymes. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of P450 inhibitor . It is also related to or classified as hydrazines  . It is also related to or classified as benzotriazoles .


The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> is Himeic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1</smiles> <smiles>CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1</smiles> is A member of the class of oxadiazoles that is 1,2,3-oxadiazole substituted by morpholin-4-yl and (ethoxycarbonyl)azanidyl groups at positions 3 and 5, respectively. It is used as a vasodilator drug for the treatment of myocardial ischemic syndrome and congestive heart failure. It has the role of antioxidant . It has the role of vasodilator agent . It has the role of nitric oxide donor . It has the role of apoptosis inhibitor . It has the role of cardioprotective agent . It is also related to or classified as ethyl ester  . It is also related to or classified as zwitterion  . It is also related to or classified as morpholines , oxadiazole .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> is an S-acylglutathione in which the S-acyl group is specified as acetyl. It has the role of anti-HSV-1 agent . It has the role of apoptosis inducer . It is also related to or classified as S-acylglutathione  .


The molecule <smiles>CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)O</smiles> is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone, a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from a SN-38. It is a conjugate acid of a SN-38 carboxylate.


The molecule <smiles>CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@]12CC[C@H]\\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\\C=C(\\C(=O)O)/O</smiles> is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has a role as a bacterial metabolite. It is a hydroxy seco-steroid, an oxo seco-steroid and a steroid acid. It is a conjugate acid of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate.


The molecule <smiles>OC1(O)[C@]23N(CC1)C(N(O)[C@H]([C@@]3(N=C(N2)N)[H])CO)=N</smiles> <smiles>OC1(O)[C@]23N(CC1)C(N(O)[C@H]([C@@]3(N=C(N2)N)[H])CO)=N</smiles> is Decarbamoylneosaxitoxin. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. Its functional parent is coenzyme A . It is a conjugate acid of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is A sapogenin that is the aglycone derivative of astragaloside IV, a major saponin extracted from the root of Astragalus membranaceus. It has the role of metabolite .  It is also related to or classified as sapogenin  . It is also related to or classified as pentacyclic triterpenoid , oxolanes , tetrol .


The molecule <smiles>COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> <smiles>COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. Its functional parent is isoflavone . It is a conjugate acid of dalpatein(1-) .   It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as benzodioxoles , methoxyisoflavone .


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


The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has the role of bacterial metabolite . It is also related to or classified as glycosylxylose .


The molecule <smiles>C1=CC2=C(C=C1Br)C=3C=C(C=CC3N2CC(CN4CCNCC4)O)Br.Cl.Cl</smiles> <smiles>C1=CC2=C(C=C1Br)C=3C=C(C=CC3N2CC(CN4CCNCC4)O)Br.Cl.Cl</smiles> is bax Channel Blocker inhibits Bax channel activation and therefore apoptosis that is Bax-dependent. It is also related to or classified as organic molecular entity .


The molecule <smiles>[NH4+].[O-][N+]([O-])=O</smiles> <smiles>[NH4+].[O-][N+]([O-])=O</smiles> is the ammonium salt of nitric acid. It has the role of fertilizer . It has the role of oxidising agent . It has the role of explosive . It is also related to or classified as ammonium salt , inorganic nitrate salt , inorganic molecular entity .


The molecule <smiles>COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O</smiles> is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an anthraquinone, an aromatic ester and a methyl ester.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , quercetin O-glucoside .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined via a beta(1->2)-linkage. It is also related to or classified as glycosylmannose .


The molecule <smiles>OCC(O)=O</smiles> <smiles>OCC(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has the role of metabolite . It has the role of keratolytic drug . Its functional parent is acetic acid . It is a conjugate acid of glycolate . It is also related to or classified as primary alcohol  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>OC1CCC(CC(=O)C([O-])=O)C=C1</smiles> <smiles>OC1CCC(CC(=O)C([O-])=O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12</smiles> <smiles>COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12</smiles> is methyl 17-hydroxy-20xi-yohimban-16-carboxylate. It is also related to or classified as methyl ester  . It is also related to or classified as yohimban alkaloid , organic heteropentacyclic compound .


The molecule <smiles>O=C(CCCCCC(O)=O)CC</smiles> <smiles>O=C(CCCCCC(O)=O)CC</smiles> is 6-propionyl n-caproic acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[NH4+].[NH4+].[O-]S([O-])(=O)=O</smiles> <smiles>[NH4+].[NH4+].[O-]S([O-])(=O)=O</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils. It has the role of NMR chemical shift reference compound . It has the role of fertilizer . It is also related to or classified as inorganic sulfate salt , ammonium salt .


The molecule <smiles>COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is beta-D-Manp-(1->2)-D-Manp having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-D-Manp  .


The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)CC[C@]3(O2)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)CC[C@]3(O2)C)C)C</smiles> is Ochraceopone F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight chain alkane containing 23 carbon atoms. It has a role as a plant metabolite and a volatile oil component.


The molecule <smiles>[H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1</smiles> <smiles>[H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .