The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.


The molecule <smiles>[H]C(=O)C(CC)=C([H])CCC</smiles> <smiles>[H]C(=O)C(CC)=C([H])CCC</smiles> is A monounsaturated fatty aldehyde that is hex-2-enal substituted by an ethyl group at position 2. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CCCCCC(O)CC(=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>CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)[O-])N)/C(=O)O)C.[Na+]</smiles> is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-).


The molecule <smiles>CCCCCCCC(O)CC(=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>CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)O</smiles> is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , carbohydrate acid derivative anion .


The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid.


The molecule <smiles>CC(C)C[C@@]([H])(C(=O)OC)\N=C(\C=1C=CC(=CC1C2=CC=CC3=CC=CC=C32)NC[C@@](CS)([H])N)/O.C(C(F)(F)F)(=O)O</smiles> <smiles>CC(C)C[C@@]([H])(C(=O)OC)\N=C(\C=1C=CC(=CC1C2=CC=CC3=CC=CC=C32)NC[C@@](CS)([H])N)/O.C(C(F)(F)F)(=O)O</smiles> is GGTI 298 trifluoroacetate. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)CCCC#CC/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>OC(=O)CCCC#CC/C=C\C/C=C\C/C=C\CCCCC</smiles> is 5,6-dehydro Arachidonic Acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1=CC(=CC=C1N2C(=O)C(=C(C2=O)Cl)Cl)F</smiles> is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes.


The molecule <smiles>C(CCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> <smiles>C(CCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is heptadecanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d34:1)  . It is also related to or classified as ceramide  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)N)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)N)[C@H]3O</smiles> is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-asparagine derivative .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC3=CC(N4[C@](CSC4=C3C5CC5)([H])C(=O)O)=O</smiles> <smiles>C1=CC=C2C(=C1)C=CC=C2CC3=CC(N4[C@](CSC4=C3C5CC5)([H])C(=O)O)=O</smiles> is PTP1B inhibitor. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid.


The molecule <smiles>[O-]C(=O)CC(=CC([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>CC1=CC(=O)C(=O)C=C1[O-]</smiles> is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)O)[C@H]3O</smiles> is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-aspartic acid derivative .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>CCCCCC(=O)N</smiles> is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid.


The molecule <smiles>O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C(O)[C@H](O)CN)C)C(=O)CC(CC(O)=O)C(O)=O</smiles> <smiles>O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C(O)[C@H](O)CN)C)C(=O)CC(CC(O)=O)C(O)=O</smiles> is Hydroxy-fumonisin C1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1</smiles> <smiles>[H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1</smiles> is an organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of L-histidinal . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-tetracosenoylsphingosine in which the double bond in the ceramide acyl group is located at position 15 (the Z-geoisomer. It has a role as a mouse metabolite. It is a N-tetracosenoylsphingosine and a Cer(d42:2). It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C</smiles> is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has the role of hapten . Its functional parent is ecgonine . It is also related to or classified as beta-alanine derivative , organic phosphonate , azabicycloalkane .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).


The molecule <smiles>COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3)CCCO</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.


The molecule <smiles>CS(=O)(=O)OCCCCOS(C)(=O)=O</smiles> <smiles>CS(=O)(=O)OCCCCOS(C)(=O)=O</smiles> is A methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of carcinogenic agent . It has the role of teratogenic agent . It has the role of insect sterilant . Its functional parent is butane-1,4-diol . It is also related to or classified as methanesulfonate ester  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of beta-D-galactosyl, N-acetyl-alpha-D-glucosaminyl, beta-D-galactosyl and N-acetyl-alpha-D-glucosamine residues linked glycosidically in a (1->3), (1->3) and (1->4) sequence. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide , carbohydrates and carbohydrate derivatives .


The molecule <smiles>OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> <smiles>OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent.  It is also related to or classified as N-acyl-L-homoserine lactone  . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]3O</smiles> is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as L-cysteinyl ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5E)-tetradecenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-).


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is tricosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d40:1)  . It is also related to or classified as ceramide  .


The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of 8-oxo-dGMP(2-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>C1=CN=C[N-]1</smiles> is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate acid of 8-oxo-dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](NC(=O)[H])CCSC)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](NC(=O)[H])CCSC)[C@H]3O</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . Its functional parent is N-formyl-L-methionine . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-methionine derivative .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O</smiles> is A penicillin that is the N-benzoyl derivative of ampicillin. It is also related to or classified as penicillin  .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid.


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


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has the role of mutagen . It is a conjugate acid of 8-oxo-dGTP(3-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)N</smiles> is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.


The molecule <smiles>[H]C(=O)C(\CC)=C\CCC</smiles> <smiles>[H]C(=O)C(\CC)=C\CCC</smiles> is A 2-ethyl-2-hexenal in which the double bond adopts a trans-configuration. It has the role of animal metabolite . It is also related to or classified as 2-ethyl-2-hexenal  .


The molecule <smiles>COC1=CC=C2C(=C1)C=C(C(C3=NN=NN3CCC4=CC=CC=C4)N5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F)C(N2)=O</smiles> <smiles>COC1=CC=C2C(=C1)C=C(C(C3=NN=NN3CCC4=CC=CC=C4)N5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F)C(N2)=O</smiles> is GT-951. It has the role of glutamate transporter activator . It is also related to or classified as organic molecular entity .


The molecule <smiles>S(OC=1C=C2OC(=CC(=O)C2=C(O)C1OC)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(=CC(=O)C2=C(O)C1OC)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is Hispidulin 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid.


The molecule <smiles>N[C@@H](C[S])C(O)=O</smiles> <smiles>N[C@@H](C[S])C(O)=O</smiles> is A cysteinyl radical derived from L-cysteine. It has the role of fundamental metabolite . Its functional parent is L-cysteine . It is also related to or classified as cysteinyl radical  . It is also related to or classified as L-amino acid radical .


The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as octadecanoid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid.


The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O</smiles> is A dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. Its functional parent is linoleic acid . It is a conjugate acid of 5(S),8(R)-DiHODE(1-) . It is also related to or classified as dihydroxy monocarboxylic acid , octadecanoid .


The molecule <smiles>CCCCCCCCC/C=C(/C(=O)O)\\[O-]</smiles> is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate.


The molecule <smiles>CCCCCC/C(/[H])=C(/[H])\CC/C(/[H])=C(/[H])\CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCC/C(/[H])=C(/[H])\CC/C(/[H])=C(/[H])\CCCCCCCCCCCCCCCCC</smiles> is (7Z,11Z)-nonacosadiene. It has the role of pheromone . It is also related to or classified as organic molecular entity .


The molecule <smiles>COC(=O)c1nc(nc(N)c1Cl)C1CC1</smiles> <smiles>COC(=O)c1nc(nc(N)c1Cl)C1CC1</smiles> is A pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has the role of herbicide . It has the role of synthetic auxin . Its functional parent is aminocyclopyrachlor . It is also related to or classified as methyl ester  . It is also related to or classified as organochlorine pesticide , pyrimidinecarboxylate ester , primary amino compound .


The molecule <smiles>C1=C[As]C=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole.


The molecule <smiles>C(CCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> <smiles>C(CCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexadecanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as ceramide  .


The molecule <smiles>[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has the role of antibacterial drug . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It is also related to or classified as cephalosporin  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP.


The molecule <smiles>O[C@@H](C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)(C)C)CO</smiles> <smiles>O[C@@H](C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)(C)C)CO</smiles> is 1H-indole-3-carboxylic acid, 1-(2,3-dihydroxy-1,1-dimethylpropyl) methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine  .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.


The molecule <smiles>OC(=O)CCP(CCC(O)=O)CCC(O)=O</smiles> <smiles>OC(=O)CCP(CCC(O)=O)CCC(O)=O</smiles> is A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has the role of reducing agent . It is also related to or classified as tricarboxylic acid , phosphine derivative .


The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.


The molecule <smiles>C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO</smiles> <smiles>C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is icosanoic acid . It is also related to or classified as dihydroceramide  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O</smiles> is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .    It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-glutamine derivative , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> is 4'''-demalonylsalvianin. Its functional parent is pelargonidin . It is a conjugate acid of 4'''-demalonylsalvianin(1-) . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C1CC(=O)OC1CC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.


The molecule <smiles>C1CC[C@](CN\2C3=C(C=C(C=C3N/C2=N\CC4=CC=CC=C4Cl)C(=N)O)N)([H])[C@@](C=C1)([H])O</smiles> <smiles>C1CC[C@](CN\2C3=C(C=C(C=C3N/C2=N\CC4=CC=CC=C4Cl)C(=N)O)N)([H])[C@@](C=C1)([H])O</smiles> is JZL184. It has the role of EC 3.1.1.* (carboxylic ester hydrolase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of 2-hydroxy-dAMP(2-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O</smiles> is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-glutamyl ester , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N</smiles> <smiles>C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N</smiles> is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 3-methoxytyramine . It is also related to or classified as monomethoxybenzene , aryl sulfate , primary amino compound .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1</smiles> is A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate.


The molecule <smiles>C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O</smiles> is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate acid of 2-hydroxy-dATP(4-) . It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .


The molecule <smiles>CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O</smiles> is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.


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


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


The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. Its functional parent is isovaleryl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as 2-hydroxy-3-methylacyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>OCC(F)(F)F</smiles> <smiles>OCC(F)(F)F</smiles> is 2,2,2-trifluoroethanol. Its functional parent is ethanol . It is also related to or classified as fluoroalcohol .


The molecule <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC</smiles> <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC</smiles> is A phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[NH3+]CCC[NH2+]CCC[NH3+]</smiles> <smiles>[NH3+]CCC[NH2+]CCC[NH3+]</smiles> is the ammonium ion resulting from protonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of bis(3-aminopropyl)amine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)N1C(=O)c2ccccc2NS1(=O)=O</smiles> <smiles>CC(C)N1C(=O)c2ccccc2NS1(=O)=O</smiles> is A  benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as benzothiadiazine .


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


The molecule <smiles>[H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C</smiles> <smiles>[H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C</smiles> is A sesquiterpenoid based on a  humulane skeleton.   It is also related to or classified as acetate ester  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H][C@]1(CC=C(C)C=C1)C(C)C</smiles> <smiles>[H][C@]1(CC=C(C)C=C1)C(C)C</smiles> is the (5S)-stereoisomer of alpha-phellandrene (5-isopropyl-2-methylcyclohexa-1,3-diene). It is also related to or classified as alpha-phellandrene  .


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


The molecule <smiles>CC(C)C1CC=C(C)C=C1</smiles> <smiles>CC(C)C1CC=C(C)C=C1</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of plant metabolite . It is also related to or classified as cyclohexadiene  . It is also related to or classified as phellandrene .


The molecule <smiles>NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1</smiles> <smiles>NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1</smiles> is A member of the class of pteridines that is pteridine substituted by an amino group at position 2 and hydroxy groups at positions 4, 6 and 7. It has the role of biological pigment . It is also related to or classified as pteridines , triol , heteroaryl hydroxy compound .


The molecule <smiles>C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C</smiles> <smiles>C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C</smiles> is A monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , pyrazoles , aromatic ether , biaryl , monochlorobenzenes .


The molecule <smiles>C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N</smiles> <smiles>C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N</smiles> is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of 4'-phospho-dehydrooxetanocin; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(=O)CCCCCC\C=C\CCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCC\C=C\CCCCCCCC</smiles> is an 8-heptadecenal in which the double bond at position 8 adopts a trans-configuration. It is also related to or classified as 8-heptadecenal  .


The molecule <smiles>O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C</smiles> <smiles>O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C</smiles> is 2'',4'',6''-Triacetylglycitin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>S(C1=NC=CN=C1C)C</smiles> <smiles>S(C1=NC=CN=C1C)C</smiles> is 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers). It is also related to or classified as aryl sulfide .


The molecule <smiles>ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1</smiles> <smiles>ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1</smiles> is 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .


The molecule <smiles>NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN</smiles> <smiles>NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN</smiles> is an aminoalcohol that is N(1)-(5-aminopentyl)pentane-1,5-diamine substituted by hydroxy groups at positions 2, 2', 4 and 4' (the 2R,4S,2'R,4'S-stereoisomer).   It is also related to or classified as secondary alcohol  . It is also related to or classified as triamine  . It is also related to or classified as amino alcohol , tetrol , primary amino compound , secondary amino compound .


The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4</smiles> <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4</smiles> is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO</smiles> is A primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a conjugate acid of aldehydo-D-kanosamine . It is also related to or classified as primary ammonium ion  . It is also related to or classified as organic cation .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is 6''-Caffeoylhyperin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-]</smiles> <smiles>O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> <smiles>C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of benazepril . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1</smiles> <smiles>CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1</smiles> is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has the role of antidepressant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as secondary amino compound , aromatic ketone , monochlorobenzenes .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C</smiles> is 6-Hydroxytricetin 6,4',5'-trimethyl eter 3'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as heptanoyl. Its functional parent is heptanoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.


The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(=C)C)O)C=O</smiles> <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(=C)C)O)C=O</smiles> is (-)-pestalachloride F. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O</smiles> <smiles>[13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O</smiles> is D-sorbitol-(13)C6.  It is also related to or classified as D-glucitol  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H]</smiles> <smiles>O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H]</smiles> is Diosbulbinoside D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(C=1C(=O)C(C\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(=O)C1)C)C</smiles> <smiles>O(C=1C(=O)C(C\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(=O)C1)C)C</smiles> is an all-trans-polyprenylbenzoquinone that is 6-heptaprenyl-1,4-benzoquinone carrying additional methoxy and methyl substituents at positions 2 and 5 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone .


The molecule <smiles>OC1(O)C23N(CC1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NO)N</smiles> <smiles>OC1(O)C23N(CC1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NO)N</smiles> is N'-Hydroxyneosaxitoxin. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>S1CC=2C(=NC(=NC2)C)C1</smiles> <smiles>S1CC=2C(=NC(=NC2)C)C1</smiles> is 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[O-]C(CNC([C@@H](NC(CCC(C([O-])=O)=O)=O)CS)=O)=O</smiles> <smiles>[O-]C(CNC([C@@H](NC(CCC(C([O-])=O)=O)=O)CS)=O)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups of N-(4-oxoglutaryl)-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as peptide anion .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Tricin 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O</smiles> <smiles>C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O</smiles> is A 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid.  It is also related to or classified as phenyl sulfate oxoanion  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as 3-(3-sulfooxyphenyl)propanoic acid anion .


The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC(O)=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC(O)=C(O)C=C5</smiles> is Isoorientin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(CC(C(C)=O)O)=O</smiles> <smiles>CC(CC(C(C)=O)O)=O</smiles> is A diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as diketone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(O)CCCCCCO</smiles> <smiles>CCCCCC(O)CCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 7. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)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 the role of specialised pro-resolving mediator . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as dihydroxydocosahexaenoic acid .


The molecule <smiles>[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C</smiles> <smiles>[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C</smiles> is ethynodiol. It has the role of progestin . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>[C@@]12(C[C@]3([C@](C(CCC1=C(CC2)C(C)C)=C)(CC[C@H]3C)[H])[H])C</smiles> <smiles>[C@@]12(C[C@]3([C@](C(CCC1=C(CC2)C(C)C)=C)(CC[C@H]3C)[H])[H])C</smiles> is A diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR  isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has the role of fungal metabolite . It is also related to or classified as diterpene  . It is also related to or classified as organic tricyclic compound , olefinic compound .


The molecule <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is Scutellarein 6-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. Its functional parent is (S)-carfentrazone . It is also related to or classified as ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate  .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. Its functional parent is (R)-carfentrazone . It is also related to or classified as ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(OC)=C(O)C=C4)CO</smiles> is Quercetagetin 3'-methylether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)CO)=CC=7OCOC7C5</smiles> <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)CO)=CC=7OCOC7C5</smiles> is Sesaminol glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(OCC)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has the role of proherbicide . It is also related to or classified as ethyl ester  .


The molecule <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C1CCC([C@]2([C@@]13[C@@]4([C@@]([C@@H](C2)O)(C=C(CC4)C(C)C)OC3=O)[H])[H])(C)C</smiles> <smiles>C1CCC([C@]2([C@@]13[C@@]4([C@@]([C@@H](C2)O)(C=C(CC4)C(C)C)OC3=O)[H])[H])(C)C</smiles> is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has the role of antibacterial agent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as abietane diterpenoid , tetracyclic diterpenoid , olefinic compound .


The molecule <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> is Kaempferol 3-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as indole alkaloid cation .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(O)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(O)=O)Cl)=O)C(F)F)C</smiles> is A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has S configuration. It is also related to or classified as 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid  .


The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (S)-(-)-enantiomer of bupivacaine. It has the role of local anaesthetic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of adrenergic antagonist . It has the role of amphiphile . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor . It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide  .


The molecule <smiles>[Li+]</smiles> <smiles>[Li+]</smiles> is lithium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as alkali metal cation , monovalent inorganic cation .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(O)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(O)=O)Cl)=O)C(F)F)C</smiles> is A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has R configuration. It is also related to or classified as 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid  .


The molecule <smiles>[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1</smiles> <smiles>[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1</smiles> is sodium perborate. It has the role of bleaching agent . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]([H])([C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@]([H])([C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C</smiles> is A bile acid anion that is the conjugate base of avicholic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(O)=O)Cl)=O)C(F)F)C</smiles> <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(O)=O)Cl)=O)C(F)F)C</smiles> is A member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively.    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , triazoles , monochlorobenzenes .


The molecule <smiles>CCCCCCC/C=C/C(=O)OCC</smiles> is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.


The molecule <smiles>C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of L-homolanthionine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. Its functional parent is L-homocysteine zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C12=C(NCC(=N1)CNC3=CC=C(C(O)=O)C(=C3)O)N=C(N)NC2=O</smiles> <smiles>C12=C(NCC(=N1)CNC3=CC=C(C(O)=O)C(=C3)O)N=C(N)NC2=O</smiles> is A member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has the role of bacterial xenobiotic metabolite . Its functional parent is 7,8-dihydropteroic acid . It is also related to or classified as monohydroxybenzoic acid , pteroic acids .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)COC(=O)CC(O)(COC=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)COC(=O)CC(O)(COC=O)C</smiles> is Sudachiin B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> <smiles>COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>[C@@H]1(CCC([C@@]2([C@]13[C@H]4[C@@]5([C@@]([C@H]2O)(OC3)O)[C@@H]([C@@](CC4)(C(C5=O)=C)[H])O)[H])(C)C)O</smiles> <smiles>[C@@H]1(CCC([C@@]2([C@]13[C@H]4[C@@]5([C@@]([C@H]2O)(OC3)O)[C@@H]([C@@](CC4)(C(C5=O)=C)[H])O)[H])(C)C)O</smiles> is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of anti-asthmatic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . 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 ent-kaurane diterpenoid , organic heteropentacyclic compound , cyclic hemiketal .


The molecule <smiles>CCCCCCOc1ccccc1C(N)=O</smiles> <smiles>CCCCCCOc1ccccc1C(N)=O</smiles> is an benzamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has the role of antifungal agent . Its functional parent is salicylamide . It is also related to or classified as benzamides , aromatic ether .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3CC[C@H](OC3C=C(OC)C2)C4=CC=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3CC[C@H](OC3C=C(OC)C2)C4=CC=C(OC)C=C4)CO</smiles> is Dichotosin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(CCC[C@@]2(C)[C@@]1([H])CC[C@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> <smiles>CC1(CCC[C@@]2(C)[C@@]1([H])CC[C@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> is A tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has the role of plant metabolite . It is also related to or classified as organic heterotricyclic compound , labdane diterpenoid , cyclic ether , tricyclic diterpenoid .


The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> is Protorifamycin I. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@H](CC2)C)O[C@@](CC3)(C)C=C)C)[H])(C)C</smiles> <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@H](CC2)C)O[C@@](CC3)(C)C=C)C)[H])(C)C</smiles> is A tricyclic diterpenoid that is an intermediate in the biosynthesis of marrubiin by the medicinal plant Marrubium vulgare. It has the role of plant metabolite . It is also related to or classified as labdane diterpenoid , oxaspiro compound , tricyclic diterpenoid .


The molecule <smiles>[H]C(=O)C1=CN(CC2=CC=C(Cl)C=C2)C2=CC=CC=C12</smiles> <smiles>[H]C(=O)C1=CN(CC2=CC=C(Cl)C=C2)C2=CC=CC=C12</smiles> is A member of the class of indoles that is 1H-indole substituted by 4-chlorobenzyl and formyl groups at positions 1 and 3, respectively. It is an anti-cancer agent that is active against lung cancer cells with K-Ras mutations. It has the role of antineoplastic agent . It has the role of apoptosis inducer .  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as indoles , monochlorobenzenes .


The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N)O)=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N)O)=O)O)[H]</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>O.[Na+].C1C[C@]2(C(=CC[C@]3([C@]4([C@](CC[C@]23[H])(C(CC4)=O)C)[H])[H])C[C@H]1OS([O-])(=O)=O)C.O</smiles> <smiles>O.[Na+].C1C[C@]2(C(=CC[C@]3([C@]4([C@](CC[C@]23[H])(C(CC4)=O)C)[H])[H])C[C@H]1OS([O-])(=O)=O)C.O</smiles> is prasterone sodium sulfate. Its functional parent is dehydroepiandrosterone . It is also related to or classified as steroid sulfate .


The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of L-lanthionine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. Its functional parent is L-cysteine zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>[NH4+].N#C[S-]</smiles> <smiles>[NH4+].N#C[S-]</smiles> is (15N)Ammonium (15N)thiocyanate. Its functional parent is ammonium thiocyanate . It is also related to or classified as (15)N-modified compound .


The molecule <smiles>C(/C(=C/CC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)/C)CC=C(C)C</smiles> <smiles>C(/C(=C/CC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)/C)CC=C(C)C</smiles> is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has the role of bacterial metabolite . Its functional parent is trans-beta-farnesene . It is also related to or classified as polyene , sesquarterpene .


The molecule <smiles>[NH4+].[S-]C#N</smiles> <smiles>[NH4+].[S-]C#N</smiles> is the organic ammonium salt of thiocyanic acid. It is also related to or classified as organic ammonium salt .


The molecule <smiles>CC(=CCC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> <smiles>CC(=CCC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has the role of bacterial metabolite . Its functional parent is trans-beta-farnesene . It is also related to or classified as triterpene  . It is also related to or classified as polyene .


The molecule <smiles>CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=C1N=C(C(F)=C2)C1=C(F)C=CC=C1O</smiles> <smiles>CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=C1N=C(C(F)=C2)C1=C(F)C=CC=C1O</smiles> is A pyridopyrimidine that is pyrido[2,3-d]pyrimidin-2(1H)-one substituted by 4-methyl-2-(propan-2-yl)pyridin-3-yl, (2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl, fluoro and 2-fluoro-6-hydroxyphenyl groups at positions 1, 4, 6 and 7, respectively. It is approved for the treatment of patients with non-small cell lung cancer having KRAS(G12C) mutations. It has the role of antineoplastic agent . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as phenols  . It is also related to or classified as pyridopyrimidine  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as acrylamides , methylpyridines , N-acylpiperazine , tertiary amino compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> is A sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has the role of bacterial metabolite . Its functional parent is trans-beta-farnesene . It is also related to or classified as sesterterpene  . It is also related to or classified as polyene .


The molecule <smiles>CC1(CCC[C@]2(C)[C@]1([H])CC[C@@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> <smiles>CC1(CCC[C@]2(C)[C@]1([H])CC[C@@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> is A tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as organic heterotricyclic compound , labdane diterpenoid , cyclic ether , tricyclic diterpenoid .


The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH3+])[O-])=O)O)[H]</smiles> <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH3+])[O-])=O)O)[H]</smiles> is A zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion  .


The molecule <smiles>COC1=CC(=C(C=C1Cl)OC)Cl</smiles> is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide.


The molecule <smiles>[H]C(C)=CCCC(O)=O</smiles> <smiles>[H]C(C)=CCCC(O)=O</smiles> is A hexenoic acid with the double bond at position 4. It is also related to or classified as hexenoic acid .


The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(=C)C)O)C=O</smiles> <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(=C)C)O)C=O</smiles> is (+)-pestalachloride F. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1=CC2=C(C=C1)C=3CC[N+]4=CC(=C[C@@](C4)(C[C@H](C3N2)C(OC)=O)[H])CC</smiles> <smiles>C1=CC2=C(C=C1)C=3CC[N+]4=CC(=C[C@@](C4)(C[C@H](C3N2)C(OC)=O)[H])CC</smiles> is (-)-16-carbomethoxycleaviminium.  It is also related to or classified as methyl ester  . It is also related to or classified as organic tetracyclic compound , alkaloid ester , monoterpenoid indole alkaloid .


The molecule <smiles>N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-])C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-])C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is oleate . Its functional parent is margarate . It is also related to or classified as N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of etiocholan-3alpha-ol-17-one 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1</smiles> <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1</smiles> is disodium perborate hexahydrate. It has the role of bleaching agent . It is also related to or classified as hydrate .


The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O</smiles> <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has the role of anticoronaviral agent . It has the role of mycotoxin . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of xenobiotic . It has the role of immunosuppressive agent . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . It has the role of Penicillium metabolite . It has the role of environmental contaminant . Its functional parent is hex-4-enoic acid . It is a conjugate acid of mycophenolate .  It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , 2-benzofurans .


The molecule <smiles>N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-]</smiles> <smiles>N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-]</smiles> is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is margarate . Its functional parent is hexadecanoate . It is also related to or classified as N-hexadecanoylphosphatidylethanolamine(1-)  .


The molecule <smiles>O=C(CCCCCCCCCCCC)C=CC=CC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCCC)C=CC=CC(O)=O</smiles> is Oxo-octadecadienoic acid. It is also related to or classified as octadecanoid , oxo fatty acid .


The molecule <smiles>C1CCC([C@@]2([C@@]1([C@]3([C@]4(CC2)CC([C@H](C3)CC4)=C)[H])C)[H])(C)C</smiles> <smiles>C1CCC([C@@]2([C@@]1([C@]3([C@]4(CC2)CC([C@H](C3)CC4)=C)[H])C)[H])(C)C</smiles> is A diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has the role of plant metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as polycyclic hydrocarbon , olefinic compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of etiocholan-3alpha-ol-17-one 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is also related to or classified as phosphatidylethanolamine 34:0 zwitterion  .


The molecule <smiles>CCCCC(O)CCCCCCCO</smiles> <smiles>CCCCC(O)CCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 8. It is also related to or classified as medium-chain primary fatty alcohol  . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as dodecanediol  .


The molecule <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> is the pyranose form of D-kanosamine. Its functional parent is D-glucopyranose . It is also related to or classified as D-kanosamine .


The molecule <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. Its functional parent is hexanoate . Its functional parent is heptanoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>O[C@]12CC[C@H]([C@@](C1=O)(CC=C(C)C)C(=O)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O[C@]12CC[C@H]([C@@](C1=O)(CC=C(C)C)C(=O)C=C2)C3=CC=C(O)C=C3</smiles> is (+)-Acutifolin A.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. Its functional parent is hexanoate . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>[Sc+3]</smiles> <smiles>[Sc+3]</smiles> is A monoatomic trication derived from scandium. It is also related to or classified as scandium cation .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. Its functional parent is octadecanoic acid . Its functional parent is dodecanoic acid . It is also related to or classified as phosphatidylcholine 30:0  .


The molecule <smiles>COc1cc2n(C)c3ccccc3c(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2n(C)c3ccccc3c(=O)c2c(O)c1OC</smiles> is Arborinine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>N12C3=C(C(=C1CC[C@@H](C2=O)CC4=C(C)NC=N4)C)C=CC=C3</smiles> <smiles>N12C3=C(C(=C1CC[C@@H](C2=O)CC4=C(C)NC=N4)C)C=CC=C3</smiles> is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has the role of serotonergic antagonist . It has the role of antiemetic . It is also related to or classified as imidazoles , organic heterotricyclic compound .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. Its functional parent is octadecanoic acid . Its functional parent is nonanoic acid . It is also related to or classified as phosphatidylcholine 27:0  .


The molecule <smiles>O1C(C2=CC(OC)=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C2=CC(OC)=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]OO[B-](O[H])(O[H])O[H]</smiles> <smiles>[H]OO[B-](O[H])(O[H])O[H]</smiles> is hydroperoxo(trihydroxo)borate(1-). Its functional parent is boric acid . It is also related to or classified as boron oxoanion .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. Its functional parent is octanoic acid . Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine 26:0  .


The molecule <smiles>[Pb++]</smiles> <smiles>[Pb++]</smiles> is lead(2+). It has the role of cofactor . It is also related to or classified as monoatomic dication  . It is also related to or classified as divalent metal cation , lead cation .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)CO</smiles> is 6-Hydroxykaempferol 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and hexanoyl respectively. Its functional parent is octadecanoic acid . Its functional parent is hexanoic acid . It is also related to or classified as phosphatidylcholine 24:0  .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. Its functional parent is valeric acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> is 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>O[C@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> <smiles>O[C@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16b-Dihydroxyandrostenone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)O)O</smiles> is an amino disaccharide composed of N-acetyl-D-glucosamine and D-galactose residues in a beta(1->4) linkage. It is also related to or classified as amino disaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(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 (5E)-tetradecenoic acid. It has the role of rat metabolite . It is a conjugate acid of (5E)-tetradecenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


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


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H](C(O[C@@H]([C@@H]3O)CO)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H](C(O[C@@H]([C@@H]3O)CO)O)O)O)O</smiles> is A linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively. It is also related to or classified as amino trisaccharide .


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> is 5,4'-Dihydroxy-3,3'-dimethoxy-7-prenyloxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> <smiles>C(C(CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. Its functional parent is benzylamine . It is also related to or classified as monocarboxylic acid amide  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , (trifluoromethyl)benzenes .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(COS([O-])(=O)=O)=O)[H])[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(COS([O-])(=O)=O)=O)[H])[H])C</smiles> is A  21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate. It is also related to or classified as 21-hydroxypregnenolone disulfate anion .


The molecule <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)(=O)[O-]</smiles> <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)(=O)[O-]</smiles> is 1-acyl-2-palmitoyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as heptanoyl. Its functional parent is heptanoic acid . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine  .