The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O</smiles> is A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of calcitroate . It is also related to or classified as hydroxycalciol  .


The molecule <smiles>CC1(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3=O)c2C=C1</smiles> <smiles>CC1(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3=O)c2C=C1</smiles> is A glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative , extended flavonoid , pyranochromane .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-).


The molecule <smiles>[H][C@]12NC(=[NH2+])N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=[NH2+])N[C@@]1([H])O2</smiles> <smiles>[H][C@]12NC(=[NH2+])N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=[NH2+])N[C@@]1([H])O2</smiles> is A guanidinium ion that is a conjugate acid of massadine. It is a conjugate acid of massadine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C(CCCCO)CCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1</smiles> is tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is 3alpha-hydroxy epimer of  maslinic acid. Isolated from  Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C)C</smiles> is a sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has a role as a plant metabolite. It is a carbobicyclic compound, a sesquiterpenoid, a diol, a tertiary alcohol, a secondary alcohol and an olefinic compound.


The molecule <smiles>N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O</smiles> is N(omega)-(ADP-D-ribosyl)-L-arginine. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . Its functional parent is ADP-D-ribose . It is a conjugate acid of N(omega)-(ADP-D-ribosyl)-L-arginine(1-) . It is also related to or classified as L-arginine derivative .


The molecule <smiles>[H]C([H])(F)F</smiles> <smiles>[H]C([H])(F)F</smiles> is difluoromethane. It has the role of refrigerant . It is also related to or classified as fluoromethanes .


The molecule <smiles>CC[C@H](C)C[C@H](N(C)C)c1nc(C(O)=O)c(o1)-c1c[nH]c2ccccc12</smiles> <smiles>CC[C@H](C)C[C@H](N(C)C)c1nc(C(O)=O)c(o1)-c1c[nH]c2ccccc12</smiles> is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as monocarboxylic acid , indole alkaloid , 1,3-oxazoles , tertiary amino compound .


The molecule <smiles>CC(C)[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy amino acid that is derived from L-valine. It is a N,N-dihydroxy-alpha-amino acid and a L-valine derivative. It is a conjugate acid of a N,N-dihydroxy-L-valinate.


The molecule <smiles>CC#[N+][S-]</smiles> <smiles>CC#[N+][S-]</smiles> is acetonitrile sulfide. Its functional parent is acetonitrile . It is also related to or classified as nitrile sulfide .


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(O)cc2OC(O)(Cc3ccc(O)cc3)C(=O)c12</smiles> <smiles>COc1cc(O)cc2OC(O)(Cc3ccc(O)cc3)C(=O)c12</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of   Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has the role of metabolite . It has the role of hypoglycemic agent . It has the role of antilipemic drug . It is also related to or classified as polyphenol , aromatic ether , 1-benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)CO</smiles> is Isorhamnetin-3-Glucoside-4'-Glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>OC(=O)\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is the maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as maleate salt .


The molecule <smiles>Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O</smiles> <smiles>Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O</smiles> is A member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrroles , aromatic ketone .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O)N</smiles> is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tryptophan derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is Kaempferol-3-Glucoside-2''-p-coumaroyl. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1ccccc1C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O</smiles> <smiles>Oc1ccccc1C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O</smiles> is A member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrroles , aromatic ketone .


The molecule <smiles>CCOC(C)C(=O)C</smiles> is a methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a methyl ketone and an ether.


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


The molecule <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@@]1(O[C@@H](C)C2)N=C(C[C@@H]1OC)c1ccc[nH]1</smiles> <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@@]1(O[C@@H](C)C2)N=C(C[C@@H]1OC)c1ccc[nH]1</smiles> is A macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  .    It is also related to or classified as macrocycle  . It is also related to or classified as pyrroles , azaspiro compound , oxaspiro compound .


The molecule <smiles>CSC1=C(C(=NS1)SC)C(=O)NC(=O)NNC2=CC(=C(C=C2)F)Cl</smiles> is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. It is an organochlorine compound, an organofluorine compound, a member of 1,2-thiazoles, a dicarboximide and a methyl sulfide. It derives from a semicarbazide.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA; Major species at pH 7.3. It is also related to or classified as (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCC(=O)N[C@@H](CCSC)C(=O)[O-]</smiles> is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-methionine(1-). It is a conjugate base of a N-propanoyl-L-methionine.


The molecule <smiles>COc1cc(CCCc2cc(OC)c(O)cc2OC)ccc1O</smiles> <smiles>COc1cc(CCCc2cc(OC)c(O)cc2OC)ccc1O</smiles> is A dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , dimethoxybenzene .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->6)-D-GlcpNAc.


The molecule <smiles>NC(Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>NC(Cc1ccc(O)cc1)C(O)=O</smiles> is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has the role of Daphnia magna metabolite . Its functional parent is propionic acid . It is a conjugate acid of tyrosinate(1-) . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is a conjugate acid of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O</smiles> is a triterpenoid saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a hepatoprotective agent and a prodrug. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin III(1-).


The molecule <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@]11OCc2c(O)cccc2C=C1</smiles> <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@]11OCc2c(O)cccc2C=C1</smiles> is Pestalospirane B. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>OC(=CC=CC(=O)C)C(O)=O</smiles> <smiles>OC(=CC=CC(=O)C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2-hydroxy-6-oxo-2,4-heptadienoate .   It is also related to or classified as enone  . It is also related to or classified as hydroxy monocarboxylic acid , oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is a UDP-N-acetyl-D-mannosaminouronate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosaminouronic acid.


The molecule <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has the role of human metabolite . Its functional parent is icosa-5,8,11,13-tetraenoic acid . It is a conjugate acid of 15-oxo-ETE(1-) . It is also related to or classified as oxoicosatetraenoic acid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of a D-galactopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. The configuration of the anomeric centre of each residue is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-D-glucosamine.


The molecule <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@@]11OCc2c(O)cccc2C=C1</smiles> <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@@]11OCc2c(O)cccc2C=C1</smiles> is Pestalospirane A. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H]1CCC[C@@]2([C@@]1(C[C@@H](CC2)C(C)(C)O)O)C</smiles> is a carbobicyclic compound that is decahydronaphthalene substituted at positions 2, 4a, 8 and 8a by 2-hydroxypropan-2-yl, methyl, methyl and hydroxy groups, respectively. The (3R,4aS,5S,8aS) stereoisomer. It has a role as a bacterial metabolite and a plant metabolite. It is a carbobicyclic compound, a eudesmane sesquiterpenoid, a tertiary alcohol and a diol.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-(L-gamma-glutamylamino)butanoate . It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as amino dicarboxylic acid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is a conjugate acid of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate . It is also related to or classified as omega-3 fatty acid , tetracosapentaenoic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O</smiles> is a biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone.


The molecule <smiles>CC(=O)C1(O)OCc2c(O)cccc2C=C1</smiles> <smiles>CC(=O)C1(O)OCc2c(O)cccc2C=C1</smiles> is 1-(3,9-Dihydroxy-1,3-dihydrobenzo[c]oxepin-3-yl)ethanone, (rac)-. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O</smiles> is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O</smiles> is 16,17-didehydroprogesterone. Its functional parent is progesterone .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as enone  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. Its functional parent is (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid . It is a conjugate acid of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O</smiles> is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a psilocybin(1-).


The molecule <smiles>C[C@@H](O)C\C=C\c1cccc(O)c1CO</smiles> <smiles>C[C@@H](O)C\C=C\c1cccc(O)c1CO</smiles> is (E)-2-(Hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a nucleobase-containing molecular entity, a carbohydrate acid derivative and a monosaccharide derivative. It derives from a cytosine and a beta-D-glucuronic acid. It is a conjugate acid of a cytosylglucuronate.


The molecule <smiles>OC(=O)C(=O)\C=C/c1ccccc1C(O)=O</smiles> <smiles>OC(=O)C(=O)\C=C/c1ccccc1C(O)=O</smiles> is the (Z)-isomer of 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a conjugate acid of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) . It is also related to or classified as 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid  .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@](C1)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@](C1)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> <smiles>C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O</smiles> is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. Its functional parent is S-farnesyl-L-cysteine . It is also related to or classified as L-cysteine thioether .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CC(=O)CCOC(=O)C</smiles> is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate.


The molecule <smiles>C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12</smiles> <smiles>C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12</smiles> is (R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> <smiles>C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C</smiles> is DON-sulfonate 2. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O</smiles> <smiles>C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O</smiles> is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is a conjugate acid of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a thiophene-2-carbonyl-CoA.


The molecule <smiles>C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12</smiles> <smiles>C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12</smiles> is (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite . It is also related to or classified as phenols  .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).


The molecule <smiles>[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N</smiles> <smiles>[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N</smiles> is A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is also related to or classified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-).


The molecule <smiles>CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12</smiles> <smiles>CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12</smiles> is Cyclosordariolone, (rac)-. It has the role of metabolite . It is also related to or classified as naphthols .


The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is 16-hydroxytabersonine. Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl</smiles> is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCC[C@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.


The molecule <smiles>Oc1cccc2C=CC(=O)OCc12</smiles> <smiles>Oc1cccc2C=CC(=O)OCc12</smiles> is (Z)-9-hydroxybenzo[c]oxepin-3(1H)-one. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO</smiles> is A trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as trisaccharide .


The molecule <smiles>C1=CC=C(C=C1)CC(=O)N</smiles> is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-lactose . Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>[H]C(CCO)=CCC(=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>[H]C(CCO)=CCC(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. Its functional parent is coenzyme A . Its functional parent is 6-hydroxyhex-3-enoic acid . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as monounsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>[H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C</smiles> <smiles>[H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C</smiles> is Perovskone B. It has the role of metabolite . It is also related to or classified as sesterterpenoid .


The molecule <smiles>COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1</smiles> <smiles>COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1</smiles> is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has the role of antiemetic . It is also related to or classified as benzamides , tertiary amino compound .


The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H](C1)CC[C@H]3[C@H]2CC[C@@H](C3=C)O)C4CO4</smiles> is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene.


The molecule <smiles>CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> <smiles>CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class  resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of tocolytic agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as resorcinols , secondary amino compound .


The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It is also related to or classified as hydrate .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate . It is also related to or classified as omega-3 fatty acid , tetracosahexaenoic acid .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCCCC(=O)O</smiles> is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a pyrazolone. It derives from an antipyrine and an adipamic acid.


The molecule <smiles>[H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O</smiles> <smiles>[H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O</smiles> is Salvadione C. It has the role of metabolite . It is also related to or classified as oxacycle .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.    It is also related to or classified as anthracycline  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , deoxy hexoside , monosaccharide derivative .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid.


The molecule <smiles>[H]C(CC)=CCC(O)=O</smiles> <smiles>[H]C(CC)=CCC(O)=O</smiles> is A hexenoic acid with the double bond at position 3. It has the role of plant metabolite . It is also related to or classified as hexenoic acid .


The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> <smiles>O=C1C2=C3OC(=CC(C3=C(C(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin F. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite . Its functional parent is (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid . It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


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


The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.


The molecule <smiles>COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1</smiles> <smiles>COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxyisochamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O</smiles> is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).


The molecule <smiles>OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C</smiles> <smiles>OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C</smiles> is A deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). Its functional parent is aldehydo-L-lyxose . It is also related to or classified as deoxyhexose derivative .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]</smiles> <smiles>[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]</smiles> is 3-hydroxy-16-methoxy-2,3-dihydrotabersonine. Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.


The molecule <smiles>C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O</smiles> <smiles>C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O</smiles> is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has the role of metabolite . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is 2-methylpropanamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  .  It is also related to or classified as enamide  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@H](CCCC(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 steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1</smiles> <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1</smiles> is A stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is also related to or classified as monocarboxylic acid , stilbenoid , dicarboxylic acid monoamide .


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is ubiquinone-9. It has the role of antioxidant . It has the role of human metabolite . It is also related to or classified as ubiquinones  .


The molecule <smiles>C([C@@H](C(=O)O)NC(=O)[C@H]1[C@@H](O1)C(=O)N)N</smiles> is a dicarboxylic acid diamide consisting of 3-aminoalanine in which the alpha-amino fuunction is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is an epoxide, a dicarboxylic acid diamide and a beta-amino acid. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion.


The molecule <smiles>CCCCCCC\C=C\C=C\C(N)=O</smiles> <smiles>CCCCCCC\C=C\C=C\C(N)=O</smiles> is 2,4-Dodecadienamide. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>COc1cc(OC)cc(OC)c1</smiles> <smiles>COc1cc(OC)cc(OC)c1</smiles> is A methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has the role of biomarker . It has the role of human xenobiotic metabolite . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.


The molecule <smiles>CN(C)C</smiles> <smiles>CN(C)C</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite .  It is also related to or classified as tertiary amine  . It is also related to or classified as methylamines .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1</smiles> <smiles>Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is also related to or classified as zwitterion  . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.


The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> <smiles>CCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> is pellitorine. It has the role of metabolite . It is also related to or classified as fatty amide .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> is 16alpha-hydroxyprogesterone. Its functional parent is progesterone . It is also related to or classified as 16alpha-hydroxy steroid  .


The molecule <smiles>C[NH2+]CC(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is a 3beta-sterol, a pentacyclic triterpenoid, a member of phytosterols and a steroid acid anion. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. It derives from a hydride of a lanostane.


The molecule <smiles>C(CCCC(NC=1C=CC=2N=C(NC2C1)N)=O)(O)=O</smiles> <smiles>C(CCCC(NC=1C=CC=2N=C(NC2C1)N)=O)(O)=O</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has the role of hapten . It is also related to or classified as benzimidazoles , monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl</smiles> is the hydrochloride salt of paroxetine. It is an antidepressant drug. It has a role as an antidepressant, an anxiolytic drug, a hepatotoxic agent, a P450 inhibitor and a serotonin uptake inhibitor. It contains a paroxetinium(1+).


The molecule <smiles>C(/C=C/C=C/CCCCC1=CC=C2C(=C1)OCO2)(=O)NCC(C)C</smiles> <smiles>C(/C=C/C=C/CCCCC1=CC=C2C(=C1)OCO2)(=O)NCC(C)C</smiles> is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has the role of metabolite . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is 2-methylpropanamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  .  It is also related to or classified as enamide  . It is also related to or classified as benzodioxoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.


The molecule <smiles>CC(C)C1=CC2C(=C)CCCC2(C)CC1</smiles> <smiles>CC(C)C1=CC2C(=C)CCCC2(C)CC1</smiles> is sibirene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>O1C(C1)CC2=CC(OC)=C(O)C=C2</smiles> <smiles>O1C(C1)CC2=CC(OC)=C(O)C=C2</smiles> is 2-methoxy-4-[(oxiran-2-yl)methyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO</smiles> is A lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is also related to or classified as lactam  . It is also related to or classified as azaspiro compound , oxaspiro compound , ganglioside derivative .


The molecule <smiles>COC1=C(C=C(C=C1)C=O)OC</smiles> is a dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has a role as an antifungal agent. It is a member of benzaldehydes and a dimethoxybenzene.


The molecule <smiles>COc1c(Cc2cc(Cc3ccccc3O)ccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1cc(Cc2ccccc2O)ccc1O)c1ccccc1</smiles> <smiles>COc1c(Cc2cc(Cc3ccccc3O)ccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1cc(Cc2ccccc2O)ccc1O)c1ccccc1</smiles> is 5''-(2''''-Hydroxybenzyl)uvarinol. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C1CNCCN1</smiles> is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino octasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino octasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. Its functional parent is lactose . It is also related to or classified as glycoside  . It is also related to or classified as sulfone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#20 and a (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-).


The molecule <smiles>COc1c(Cc2ccccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> <smiles>COc1c(Cc2ccccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxydichamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](CC1)O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](CC1)O)O)C)C)CC(C)C</smiles> is Flavichalasine G. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(=O)CCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.


The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide that has (R)-configuration. It is also related to or classified as 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> <smiles>CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent . It has the role of gonadotropin releasing hormone agonist . It is also related to or classified as acetate salt .


The molecule <smiles>CC(C)=CCCC(=C)C1CCC(C)=CC1</smiles> <smiles>CC(C)=CCCC(=C)C1CCC(C)=CC1</smiles> is A  bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has the role of plant metabolite . It is also related to or classified as bisabolene .


The molecule <smiles>C(C(CC(=O)O)NC=O)C(=O)O</smiles> is a 1,5-dicarboxylic acid compound having a 3-formamido substituent. It is a dicarboxylic acid and a member of formamides. It derives from a glutaric acid.


The molecule <smiles>Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is Dichamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.


The molecule <smiles>CC(N)C(=O)CCCCCC([O-])=O</smiles> <smiles>CC(N)C(=O)CCCCCC([O-])=O</smiles> is 8-amino-7-oxononanoate. Its functional parent is nonanoate . It is also related to or classified as 7-oxo monocarboxylic acid anion .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of TTP(4-) . It is also related to or classified as pyrimidine ribonucleoside 5'-triphosphate .


The molecule <smiles>[H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.[Cl-]</smiles> is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has a role as a fluorochrome and a histological dye. It is a hydrochloride and a member of aminoacridines. It contains an acridine orange cation.


The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxychamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O</smiles> <smiles>O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O</smiles> is A hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> <smiles>Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is A vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. Its functional parent is vindoline . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as vinca alkaloid , organic heteropentacyclic compound .


The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl</smiles> is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as an anti-asthmatic drug, a bronchodilator agent, a prodrug, a beta-adrenergic agonist, a sympathomimetic agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a hydrochloride, a carbamate ester and a member of phenylethanolamines. It contains a bambuterol.


The molecule <smiles>Oc1ccccc1Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> <smiles>Oc1ccccc1Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is Isochamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as omega-methyl fatty acid anion  . It is also related to or classified as fatty acid anion 22:0  . It is also related to or classified as 2-saturated fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-]</smiles> is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.


The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C</smiles> is A beta-bisabolene which has (1S)-configuration. It is also related to or classified as beta-bisabolene  .


The molecule <smiles>OCC(C([O-])=O)c1ccccc1</smiles> <smiles>OCC(C([O-])=O)c1ccccc1</smiles> is A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has the role of human xenobiotic metabolite . Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]3CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]3CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched tridecasaccharide glycosyl group consisisting of one sialyl residue, three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, of which one is sulfated at position 6 and another is at the reducing end and commonly bonded to an amino acid residue. It is also related to or classified as glycosyl group .


The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(C)(C=C)OC)CCC=C2C)C</smiles> is a diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a diterpenoid, a member of octahydronaphthalenes and an ether. It derives from a (+)-kolavelool.


The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4cc(Cc5ccccc5O)ccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4cc(Cc5ccccc5O)ccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> is Sarmentosumin D. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O</smiles> is A C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. Its functional parent is docosanoic acid . It is a conjugate acid of 13-hydroxydocosanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+).


The molecule <smiles>O=C1N/C(/C(=O)N2C1CCC2)=C/C</smiles> <smiles>O=C1N/C(/C(=O)N2C1CCC2)=C/C</smiles> is (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@]2([C@]3([C@@]4([C@@]([C@H]([C@@]1(C)C([C@H]4O)=O)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C)O</smiles> <smiles>C1[C@]2([C@]3([C@@]4([C@@]([C@H]([C@@]1(C)C([C@H]4O)=O)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C)O</smiles> is DON-sulfonate 1. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is also related to or classified as glycoside  . It is also related to or classified as sulfone  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CC(C)=CC\C=C(\C)C1CCC(C)=CC1</smiles> <smiles>CC(C)=CC\C=C(\C)C1CCC(C)=CC1</smiles> is the (Z)-stereoisomer of alpha-bisabolene. It has the role of plant metabolite . It is also related to or classified as alpha-bisabolene  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:5 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It is a phosphatidylcholine O-40:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3ccc(O)c(Cc4c(O)c(Cc5ccccc5O)c5O[C@@H](CC(=O)c5c4O)c4ccccc4)c3)c2)c1</smiles> <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3ccc(O)c(Cc4c(O)c(Cc5ccccc5O)c5O[C@@H](CC(=O)c5c4O)c4ccccc4)c3)c2)c1</smiles> is Sarmentosumin C. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]</smiles> <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]</smiles> is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. Its functional parent is norajmaline . It is also related to or classified as secondary alcohol  .     It is also related to or classified as acetate ester  .   It is also related to or classified as hemiaminal  . It is also related to or classified as bridged compound , organonitrogen heterocyclic compound , organic heteropolycyclic compound , indole alkaloid , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+).


The molecule <smiles>S1S[C@H](C=2C3=C(C=CC=C3)NC2)[C@@]4(O)C(N([C@@]1(C(=O)N4)C)C)=O</smiles> <smiles>S1S[C@H](C=2C3=C(C=CC=C3)NC2)[C@@]4(O)C(N([C@@]1(C(=O)N4)C)C)=O</smiles> is Lasiodipline D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. Its functional parent is trypanothione . It is also related to or classified as organic disulfide  .


The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\\O)/Cl)Cl</smiles> is an oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a member of monochlorobenzenes, an oxo monocarboxylic acid and an enol. It is a conjugate acid of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate.


The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> is Sarmentosumin B. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F</smiles> is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.


The molecule <smiles>[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO</smiles> <smiles>[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO</smiles> is A 2-aminooctadecene-1,3-diol having its double bond at position 4. It is also related to or classified as 2-aminooctadecene-1,3-diol .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It derives from a perfluorooctane-1-sulfonic acid and an ethylamine.


The molecule <smiles>CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid.


The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c(O)c4C(=O)C[C@H](Oc34)c3ccccc3)c2)c1</smiles> <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c(O)c4C(=O)C[C@H](Oc34)c3ccccc3)c2)c1</smiles> is Sarmentosumin A. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide that has (S)-configuration. It is also related to or classified as 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide  .


The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is also related to or classified as ultra-long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 30:0  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(C(O)=O)=CC=C(N)C=C1</smiles> <smiles>C1(C(O)=O)=CC=C(N)C=C1</smiles> is an aminobenzoic acid in which the amino group is para to the carboxy group. It has the role of allergen . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 4-aminobenzoate . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is also related to or classified as glycoside  . It is also related to or classified as sulfone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-mannose.


The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(\C=C\C)cc1OC</smiles> <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(\C=C\C)cc1OC</smiles> is (-)-(7R,8R)-Virolin. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O</smiles> is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H](C([C@@H]4[C@H]1O)=O)CC5)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H](C([C@@H]4[C@H]1O)=O)CC5)C)C)CC(C)C</smiles> is Flavichalasine D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-).


The molecule <smiles>COc1cc(cc(OC)c1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\C=C\C</smiles> <smiles>COc1cc(cc(OC)c1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\C=C\C</smiles> is (7R,8R)-Polysphorin. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O</smiles> is the (20S)-stereoisomer of 17,20-dihydroxypregn-4-en-3-one. It has the role of mouse metabolite . It is also related to or classified as 17,20-dihydroxypregn-4-en-3-one  .


The molecule <smiles>C1C=C(C=CC1O)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydro-4-hydroxyphenylpyruvic acid.


The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has the role of metabolite . It has the role of progestin . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is progesterone . It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 17alpha-hydroxy steroid .


The molecule <smiles>OC1C=Cc2c(ccc3ccccc23)C1O</smiles> <smiles>OC1C=Cc2c(ccc3ccccc23)C1O</smiles> is 1,2-dihydrophenanthrene-1,2-diol. Its functional parent is phenanthrene-1,2-diol . It is also related to or classified as dihydrophenanthrenediol .


The molecule <smiles>O(C=1C(O)=C(C=CC1)/C=C/CO)C</smiles> <smiles>O(C=1C(O)=C(C=CC1)/C=C/CO)C</smiles> is 2-(3-hydroxyprop-1-en-1-yl)-6-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1OC[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]([C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@@H]6O)C(O)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC[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]([C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@@H]6O)C(O)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 4-position), one iduronic acid residue, one glucuronic acid residue and two galactosyl residues linked to a xylosyl residue at the reducing end. It is also related to or classified as glycosyl group .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .