The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O</smiles> is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCCC(C)O)O)C/C=C\CCCC(=O)[O-]</smiles> is A thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is thromboxane A2(1-) . It is also related to or classified as thromboxane anion .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end. It has the role of allergen . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of rosanilin free base. It is a conjugate acid of a rosanilin free base.


The molecule <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC([O-])=O</smiles> <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin I2(1-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is alpha-D-galactose . It is a conjugate acid of alpha-D-galactose 1-phosphate(2-) . It is also related to or classified as alpha-D-hexose 1-phosphate  . It is also related to or classified as D-galactopyranose 1-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is a lysophosphatidylcholine 14:0, a 1-O-acyl-sn-glycero-3-phosphocholine and a tetradecanoate ester.


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is also related to or classified as xanthosine 5'-phosphate , organophosphate oxoanion .


The molecule <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycosanoic acid (C24). It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1=CC(=CN=C1)C2=CC(=CC(=O)O2)[O-]</smiles> is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is a conjugate base of a 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one.


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


The molecule <smiles>OC(=O)C(CC(CCCCCCCCCCCCCCCCCC)C)C</smiles> <smiles>OC(=O)C(CC(CCCCCCCCCCCCCCCCCC)C)C</smiles> is 2,4-dimethyl-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)[O-])O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C</smiles> is a monocarboxylic acid anion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin E.


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


The molecule <smiles>Br[Hg]Br</smiles> <smiles>Br[Hg]Br</smiles> is A mercury coordination entity composed of mercury and bromine with the formula HgBr2. It is also related to or classified as mercury coordination entity .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)COP(=O)([O-])[O-]</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=C[NH+]=C2)N)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[Sn](C)(C)C</smiles> <smiles>C[Sn](C)(C)C</smiles> is an organotin compound carrying four methyl groups. It has the role of NMR chemical shift reference compound . It is also related to or classified as organotin compound .


The molecule <smiles>O=C(CCCCCCCCCCCC(O)=O)C</smiles> <smiles>O=C(CCCCCCCCCCCC(O)=O)C</smiles> is 13-keto myristic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of L-arabinonic acid. It is a conjugate base of a L-arabinonic acid. It is an enantiomer of a D-arabinonate.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClCCCCl</smiles> <smiles>ClCCCCl</smiles> is A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has the role of nematicide . It has the role of environmental contaminant .  It is also related to or classified as chloroalkane  . It is also related to or classified as chlorohydrocarbon .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)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)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O</smiles> is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.


The molecule <smiles>CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1</smiles> <smiles>CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1</smiles> is A member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. Its functional parent is barbituric acid . It is also related to or classified as barbiturates  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. It is an olefinic compound, a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.


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


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


The molecule <smiles>CCC(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has a role as a mouse metabolite. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 18-hydroxyleukotriene B4(1-).


The molecule <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1</smiles> <smiles>[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1</smiles> is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of GABA modulator . It is also related to or classified as 1,4-benzodiazepinone , monochlorobenzenes .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-methoxy-17beta-estradiol . It is a conjugate acid of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , aromatic ether .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCC(CC)C</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCC(CC)C</smiles> is 21-methyl-tricosanoic acid. It is also related to or classified as very long-chain fatty acid  .


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


The molecule <smiles>CC[C@@H]1[C@@H]2[C@@H]([C@H](C1=O)C)C(=C[C@@]([C@@]2(CC)C(=O)O)(CC)/C=C/C3=CC=CC=C3)CC</smiles> is a carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has a role as a metabolite and an antineoplastic agent. It is a carbobicyclic compound, a cyclic ketone, an oxo monocarboxylic acid and a member of styrenes.


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-methoxyestrone . It is a conjugate acid of 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , aromatic ether .


The molecule <smiles>O=C(CCCCCCCCCC)CCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCC)CCC(O)=O</smiles> is 4-keto myristic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C=C1[C@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@]2([H])CC1</smiles> <smiles>C=C1[C@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@]2([H])CC1</smiles> is A sesterterpene produced by a terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.


The molecule <smiles>CC1=C2C=NNC(=O)C2=C(N1CC3=CC=C(C=C3)F)C</smiles> <smiles>CC1=C2C=NNC(=O)C2=C(N1CC3=CC=C(C=C3)F)C</smiles> is 6-[(4-fluorophenyl)methyl]-5,7-dimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>O(C(=O)CCCCCCCCC)C(C)C</smiles> <smiles>O(C(=O)CCCCCCCCC)C(C)C</smiles> is Isopropyl dodecanoic acid. It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)O)C</smiles> <smiles>CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)O)C</smiles> is 3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C=CN2</smiles> is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> <smiles>[C@@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O</smiles> is A diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. Its functional parent is glutaric acid .  It is also related to or classified as diester  . It is also related to or classified as phenoxazine , ether lipid .


The molecule <smiles>OC(=O)CCC(CCCCCCCC)C</smiles> <smiles>OC(=O)CCC(CCCCCCCC)C</smiles> is 4-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C/C(=C\\CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C)/C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a monocarboxylic acid and a dicarboxylic acid monoamide.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]([C@@H](C([O-])=O)[NH3+])(C1=CC=CC=C1)C</smiles> <smiles>[C@H]([C@@H](C([O-])=O)[NH3+])(C1=CC=CC=C1)C</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3R)-beta-methylphenylalanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])C=CC(C)=C2CC1</smiles> <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])C=CC(C)=C2CC1</smiles> is A sesterterpene produced by a terpene synthase. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>CN(C(=O)N(CCC[C@@H](C(=O)[O-])[NH3+])O)N=O</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)O</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C3=C([C@@]4([C@]([C@]5([C@@](C(=O)CC5)(CC4)C)[H])(CC3)[H])[H])C=CC2O)O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. Its functional parent is 4-hydroxyestrone . It is a conjugate acid of 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CCCC(CCCCCCC)C</smiles> <smiles>OC(=O)CCCC(CCCCCCC)C</smiles> is 5-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O</smiles> is A D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is alpha-D-glucose . It is a conjugate acid of alpha-D-glucose 1,6-bisphosphate(4-) . It is also related to or classified as D-glucose 1,6-bisphosphate  .


The molecule <smiles>OC(=O)CCCCCC(CCCCC)C</smiles> <smiles>OC(=O)CCCCCC(CCCCC)C</smiles> is 7-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C</smiles> is a sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. It is a sterol ester and a 24-hydroxy steroid. It derives from a linoleic acid.


The molecule <smiles>CC(C)=CCC\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\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCC\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\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of alpha-D-galactosyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C(=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-hydroxyestrone . It is a conjugate acid of 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 4-hydroxy steroid .


The molecule <smiles>OC(=O)CC(CCCCCCCCCCCC(CCCCCCC)C)C</smiles> <smiles>OC(=O)CC(CCCCCCCCCCCC(CCCCCCC)C)C</smiles> is 3,15-dimethyl-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>OC(=O)CCCC(O)=O</smiles> <smiles>OC(=O)CCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of glutarate . It is a conjugate acid of glutarate(1-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C</smiles> is it is present in mushrooms. It has the role of fungal metabolite . It is also related to or classified as vitamin D , seco-ergostane .


The molecule <smiles>CC(C)N(C1=CC=CC=C1)C(=O)CCl</smiles> is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an anilide, an organochlorine compound and a monocarboxylic acid amide.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)SCC(OC)=N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)SCC(OC)=N</smiles> is A thioglycoside in which alpha-D-mannopyranosyl-(1->6)-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)NC(=O)CCl</smiles> <smiles>CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)NC(=O)CCl</smiles> is 2-chloro-N-[4-(N-propan-2-ylanilino)phenyl]acetamide. It is also related to or classified as aromatic amine , tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=C(C=C(C=C4)CCl)C(=O)OC(=O)C)Cl</smiles> is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. It is a member of xanthenes, an acetate ester, an organochlorine compound and an acyclic carboxylic anhydride. It derives from a fluorescein.


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


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO)O)O)O)SCC(OC)=N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO)O)O)O)SCC(OC)=N</smiles> is A thioglycoside in which alpha-D-arabinofuranosyl-(1->6)-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O</smiles> is alpha-D-glucose 3-phosphate. Its functional parent is alpha-D-glucose . It is also related to or classified as D-glucopyranose 3-phosphate  .


The molecule <smiles>COc1cccc2c(O)cc(nc12)C(O)=O</smiles> <smiles>COc1cccc2c(O)cc(nc12)C(O)=O</smiles> is A quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has the role of metabolite . It has the role of carcinogenic agent . It has the role of mouse metabolite . Its functional parent is kynurenic acid . It is also related to or classified as quinolinemonocarboxylic acid , aromatic ether , monohydroxyquinoline .


The molecule <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)C2=CC1</smiles> <smiles>C[C@H]1[C@@]2([H])CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)C2=CC1</smiles> is A sesterterpene produced by terpene sythase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>OC(=O)CCCCC(CCCCCC)C</smiles> <smiles>OC(=O)CCCCC(CCCCCC)C</smiles> is 6-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C=O)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as an anti-HBV agent, a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and an aldehyde. It derives from a hydride of an oleanane.


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. Its functional parent is 2-hydroxyestrone . It is a conjugate acid of 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


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


The molecule <smiles>OC(=O)CC(CCCCCCCCC)C</smiles> <smiles>OC(=O)CC(CCCCCCCCC)C</smiles> is 3-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1</smiles> <smiles>c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1</smiles> is A tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is also related to or classified as corroles , tetrapyrrole fundamental parent .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. It is an alpha-D-galactoside, a monosaccharide derivative and a cyclitol ether. It derives from a myo-inositol.


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. Its functional parent is alpha-D-glucose . It is a conjugate acid of alpha-D-glucose 1-phosphate(2-) . It is also related to or classified as D-glucopyranose 1-phosphate  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)SCC(OC)=N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)SCC(OC)=N</smiles> is A thioglycoside in which 1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a 2-imino-2-methoxyethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN=C(N)N)O</smiles> is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> <smiles>CC1=C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5</smiles> is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen and an estrogen antagonist. It derives from a hydride of a pregnane.


The molecule <smiles>C1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=C(C=C(C=N3)Cl)Cl)C4=CC=CC=C4</smiles> <smiles>C1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=C(C=C(C=N3)Cl)Cl)C4=CC=CC=C4</smiles> is 1,3-diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>[H][Bi]([H])[H]</smiles> <smiles>[H][Bi]([H])[H]</smiles> is bismuthane. It is also related to or classified as mononuclear parent hydride , bismuth hydride .


The molecule <smiles>CCC(CCCCCCCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14-hydroxypalmitic acid.


The molecule <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has the role of mouse metabolite . Its functional parent is alpha-D-glucose . It is a conjugate acid of alpha-D-glucose 6-phosphate(2-) . It is also related to or classified as D-glucopyranose 6-phosphate  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)OC(C)=O)OC(C)=O)OC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)OC(C)=O)OC(C)=O)OC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which 2,3,4,6-tetra-O-acetyl-alpha-D-mannopyranosyl-(1->6)-2,3,4-tri-O-acetyl-1-thio-alpha-D-mannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Nc1ncnc2[nH]nnc12</smiles> <smiles>Nc1ncnc2[nH]nnc12</smiles> is A triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has the role of Mycoplasma genitalium metabolite . It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It is also related to or classified as aromatic amine , triazolopyrimidines , nucleobase analogue .


The molecule <smiles>C(CNC(=S)S)NC(=S)S</smiles> is a dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. It derives from an ethylenediamine. It is a conjugate acid of an ethylenebis(dithiocarbamate).


The molecule <smiles>COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is the  flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin.  Major structure at pH 7.3. It is also related to or classified as flavonoid oxoanion .


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


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate.


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


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2OC(C)=O)OC(C)=O)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2O[C@@H]([C@H]([C@@H]2OC(C)=O)OC(C)=O)COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which  2,3,5-tri-O-acetyl-alpha-D-arabinofuranosyl-(1->6)-2,3,4-tri-O-acetyl-alpha-D-thiomannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>C1C\C2=C\C3=N\C(CC3)=C/C3=N/C(CC3)=C\C3=NC(CC3)C1N2</smiles> <smiles>C1C\C2=C\C3=N\C(CC3)=C/C3=N/C(CC3)=C\C3=NC(CC3)C1N2</smiles> is A tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has the role of cofactor . It is also related to or classified as corrins , tetrapyrrole fundamental parent .


The molecule <smiles>OC(=O)CCCCCCC(CCCC)C</smiles> <smiles>OC(=O)CCCCCCC(CCCC)C</smiles> is 8-methyl lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a deoxymannose derivative, a steroid ester, a steroid saponin, an acetate ester and a monocarboxylic acid. It derives from an alpha-L-rhamnopyranose.


The molecule <smiles>O=C(CCCCCCCC(O)=O)C</smiles> <smiles>O=C(CCCCCCCC(O)=O)C</smiles> is 9-oxo capric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=c1cc[nH]c(=O)[nH]1</smiles> <smiles>O=c1cc[nH]c(=O)[nH]1</smiles> is A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has the role of prodrug . It has the role of allergen . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as pyrimidone .


The molecule <smiles>O=C(CCCCCCCCCC(O)=O)CCCC</smiles> <smiles>O=C(CCCCCCCCCC(O)=O)CCCC</smiles> is 11-keto pentadecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>COC(=O)C1=CC=CC=C1O</smiles> is a benzoate ester that is the methyl ester of salicylic acid. It has a role as a flavouring agent, a metabolite and an insect attractant. It is a benzoate ester and a member of salicylates. It derives from a salicylic acid.


The molecule <smiles>CC[Hg]Sc1ccccc1C(O)=O</smiles> <smiles>CC[Hg]Sc1ccccc1C(O)=O</smiles> is ethylmercurithiosalicylic acid. It is a conjugate acid of ethylmercurithiosalicylate . It is also related to or classified as alkylmercury compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of alpha-D-glucosyl-(1->3)-D-mannopyranose. It has the role of human metabolite . It is also related to or classified as alpha-D-glucosyl-(1->3)-D-mannopyranose  .


The molecule <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C</smiles> <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C</smiles> is A member of the class of  bilenes that is red chlorophyll catabolite in which a methylene group is introduced at position 1 via the reduction of a double bond. It is an intermediate of chlorophyll breakdown in plants. It has the role of plant metabolite . Its functional parent is bilene-b . It is a conjugate acid of primary fluorescent chlorophyll catabolite(1-) . It is also related to or classified as bilenes .


The molecule <smiles>C1C2C(C(=O)C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O</smiles> is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound. It is a conjugate acid of a precursor Z(1-).


The molecule <smiles>C(SC)C[C@H](C(=O)O)NC(=O)N</smiles> <smiles>C(SC)C[C@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a conjugate acid of N-carbamoyl-D-methioninate . It is also related to or classified as N-carbamoyl-D-alpha-amino acid  . It is also related to or classified as D-methionine derivative .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][Bi+]([H])([H])[H]</smiles> <smiles>[H][Bi+]([H])([H])[H]</smiles> is bismuthonium. It is a conjugate acid of bismuthane . It is also related to or classified as bismuth hydride , onium cation .


The molecule <smiles>C(=O)(O)O</smiles> is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(C)=O)OC(C)=O)OC(C)=O)SCC#N</smiles> is A thioglycoside in which 2,3,4,6-tetra-O-acetyl-1-thio-D-alpha-mannopyranose is glycosylated at sulfur with a cyanomethyl group. It is also related to or classified as thioglycoside .


The molecule <smiles>C1COc2ccccc2C1</smiles> <smiles>C1COc2ccccc2C1</smiles> is A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3. It is also related to or classified as chromanes .


The molecule <smiles>C1=CC=[NH+]C(=C1)CCl</smiles> is a pyridinium ion obtained by protonation of the nitrogen of 2-(chloromethyl)pyridine. It is a conjugate acid of a 2-(chloromethyl)pyridine.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(SC)C[C@@H](C(=O)O)NC(=O)N</smiles> <smiles>C(SC)C[C@@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a conjugate acid of N-carbamoyl-L-methioninate . It is also related to or classified as N-carbamoyl-L-alpha-amino acid  . It is also related to or classified as L-methionine derivative .


The molecule <smiles>CN(C)C(=C(C#N)C#N)C=CNC1=CC=C(C=C1)C#N</smiles> <smiles>CN(C)C(=C(C#N)C#N)C=CNC1=CC=C(C=C1)C#N</smiles> is 2-[3-(4-cyanoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC([C@H]1[C@]2([H])CC([H])C(C)=CCCC(C)=CCCC(C)=CC[C@@]2(C)CC1)=C</smiles> <smiles>CC([C@H]1[C@]2([H])CC([H])C(C)=CCCC(C)=CCCC(C)=CC[C@@]2(C)CC1)=C</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a tautomer of a bradykinin.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Glucopyranose having alpha-configuration at the anomeric centre. It has the role of mouse metabolite . It is also related to or classified as D-glucopyranose  .


The molecule <smiles>OCC1CCCO1</smiles> <smiles>OCC1CCCO1</smiles> is A primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has the role of protic solvent . It is also related to or classified as primary alcohol  . It is also related to or classified as oxolanes .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@](CC6)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@](CC6)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O.[Na+]</smiles> is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is an organic sodium salt and a statin (synthetic). It contains a cerivastatin(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> <smiles>O1[C@@H]([C@@H](O)CC2=C1C=C(OC)C=C2)C3=CC=C(O)C=C3</smiles> is Guibourtinidol-7-methyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2</smiles> is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It derives from a uracil.


The molecule <smiles>O=C1CC(=O)NC(=O)N1</smiles> <smiles>O=C1CC(=O)NC(=O)N1</smiles> is A barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups.  Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has the role of xenobiotic . It has the role of allergen . It is a conjugate acid of barbiturate . It is a conjugate acid of barbiturate(2-) . It is a conjugate acid of barbiturate(1-) . It is also related to or classified as barbiturates  .


The molecule <smiles>O=C(CCCCC)CCCC(O)=O</smiles> <smiles>O=C(CCCCC)CCCC(O)=O</smiles> is 5-oxo capric acid. It is also related to or classified as medium-chain fatty acid  .


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


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(OCC)=O)C</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has S configuration. It is also related to or classified as ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate  .


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


The molecule <smiles>OCC/C(=C\C(N(CCC[C@H]([NH3+])C(=O)[O-])O)=O)/C</smiles> <smiles>OCC/C(=C\C(N(CCC[C@H]([NH3+])C(=O)[O-])O)=O)/C</smiles> is major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a cis-vaccenic acid.


The molecule <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6</smiles> <smiles>C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6</smiles> is LSM-18434. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(OCC)=O)C</smiles> is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has the role of proherbicide . It has the role of agrochemical . Its functional parent is quizalofop-P .  It is also related to or classified as ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate  . It is also related to or classified as quinoxaline herbicide .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dUMP(2-) . It is also related to or classified as deoxyuridine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .


The molecule <smiles>O=C1[C@H]([C@H](CC1)CC(O)=O)CCCCC</smiles> <smiles>O=C1[C@H]([C@H](CC1)CC(O)=O)CCCCC</smiles> is (-)-7-epi--9,10-dihydrojasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]([C@H](CC(=O)[O-])C(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tricarboxylic acid trianion and a 3-hydroxybutane-1,2,3-tricarboxylate. It is a conjugate base of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(OCC)=O)C</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. Its functional parent is 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid . It is also related to or classified as ethyl ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , quinoxaline derivative .


The molecule <smiles>Nc1ncnc2[nH]cnc12</smiles> <smiles>Nc1ncnc2[nH]cnc12</smiles> is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as 6-aminopurines  . It is also related to or classified as purine nucleobase  .


The molecule <smiles>O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O</smiles> is A uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. Its functional parent is D-glucuronic acid . It is a conjugate acid of D-glucuronate 1-phosphate . It is also related to or classified as uronic acid phosphate .


The molecule <smiles>CC(C)OP([O-])(=O)OC(C)C</smiles> <smiles>CC(C)OP([O-])(=O)OC(C)C</smiles> is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is also related to or classified as dialkyl phosphate anion .


The molecule <smiles>C(CCCCCCCCC[C@H](CC(=O)O)O)CCCCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of apoptosis inducer .  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 27-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>CC(C)[C@@H]1[C@]2([H])[C@@]3([H])C=C(C)C4=CC[C@@H](C)[C@@]4([H])CC[C@]3(C)CC[C@@]2(C)CC1</smiles> <smiles>CC(C)[C@@H]1[C@]2([H])[C@@]3([H])C=C(C)C4=CC[C@@H](C)[C@@]4([H])CC[C@]3(C)CC[C@@]2(C)CC1</smiles> is A sesterterpene produced by a terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  .


The molecule <smiles>C1=CC(=C(C(=C1)O)CC(=O)[O-])O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It derives from an acetate. It is a conjugate base of a (2,6-dihydroxyphenyl)acetic acid.


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


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


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2'-deamino-2'-hydroxyneamine.


The molecule <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C(O)=O</smiles> is A ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is L-gluconic acid . It is a conjugate acid of 5-dehydro-L-gluconate . It is also related to or classified as ketogluconic acid , hexonic acid .


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


The molecule <smiles>C1CNCCC1NS(=O)(=O)C2=C(C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has a role as a secreted frizzled-related protein 1 inhibitor. It is a sulfone, a sulfonamide, a member of (trifluoromethyl)benzenes, a member of piperidines and a secondary amino compound.


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


The molecule <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OS(=O)(=O)c1ccc([Hg])cc1</smiles> <smiles>OS(=O)(=O)c1ccc([Hg])cc1</smiles> is p-mercuribenzenesulfonic acid. It is also related to or classified as arylmercury compound , arenesulfonic acid .


The molecule <smiles>[H][Sn]([H])([H])[H]</smiles> <smiles>[H][Sn]([H])([H])[H]</smiles> is stannane. It is also related to or classified as mononuclear parent hydride , tin hydride .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O</smiles> is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.


The molecule <smiles>O1[C@@H](C(C(C([C@H]1OP(O)(=O)O)O)O)O)CO</smiles> <smiles>O1[C@@H](C(C(C([C@H]1OP(O)(=O)O)O)O)O)CO</smiles> is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of alpha-D-hexose 1-phosphate(2-) . It is also related to or classified as hexose 1-phosphate .


The molecule <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-tyrosine, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)N)C(=O)OC(C)C)C</smiles> <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)N)C(=O)OC(C)C)C</smiles> is 2-amino-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid propan-2-yl ester. It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as isopropyl ester  . It is also related to or classified as thiophenes , aromatic amine .


The molecule <smiles>OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C</smiles> <smiles>OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C</smiles> is major microspecies at pH 7.3. Its functional parent is fusarinine zwitterion . It is also related to or classified as N-acetyl-L-amino acid .


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


The molecule <smiles>C1=CC=C(C=C1)CC=[N+](O)[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is an aci-nitro compound and a member of benzenes.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)OS(=O)(=O)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> <smiles>N1[C@H](C(N[C@@H](CCCCN)C(N[C@@H](C(=O)N[C@@H](CC(C)C)C(N[C@@H](CO)C(=O)N[C@H](C(N[C@H](C(N[C@H](C1=O)CC=2C=CC(=CC2)OS(=O)(=O)O)=O)C(C)O)=O)CCC(=O)O)=O)CC(C)C)=O)=O)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, O-sulfo-L-tyrosine, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-mannose 1-phosphate with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-mannose . It is a conjugate acid of alpha-D-mannose 1-phosphate(2-) . It is also related to or classified as alpha-D-hexose 1-phosphate  . It is also related to or classified as D-mannose 1-phosphate  .


The molecule <smiles>O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-lyxopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-lyxopyranose  .


The molecule <smiles>C1COCCN1</smiles> <smiles>C1COCCN1</smiles> is an organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family. It is also related to or classified as saturated organic heteromonocyclic parent , morpholines .


The molecule <smiles>C1CC(C2=CC=CC=C2C1)C3=[NH+]CCN3</smiles> is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of a tetryzoline.


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(=O)[O-])(=O)[O-]</smiles> is A CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-)  . It is also related to or classified as CDP-D-glucose(2-)  .


The molecule <smiles>CC1=C2C(C[C@]3([C@@H](C(C)C)CC[C@]3(C)C2)[H])=C(C)[C@@]4([H])[C@]([C@](C)([H])CC4)([H])CC1</smiles> <smiles>CC1=C2C(C[C@]3([C@@H](C(C)C)CC[C@]3(C)C2)[H])=C(C)[C@@]4([H])[C@]([C@](C)([H])CC4)([H])CC1</smiles> is A sesterterpene produced by a sesterterpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic tetracyclic compound .


The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin.


The molecule <smiles>C1(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(C)O)C(=O)N[C@@H](C(N[C@H]1CC(C)C)=O)CC(C)C)=O)CCCCN)=O)C(C)O)=O)CCC(O)=O)=O)=O</smiles> <smiles>C1(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(C)O)C(=O)N[C@@H](C(N[C@H]1CC(C)C)=O)CC(C)C)=O)CCCCN)=O)C(C)O)=O)CCC(O)=O)=O)=O</smiles> is A seven-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-lysine, L-threonine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>O1C(CCC2=C1C=C(O)C=C2)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CCC2=C1C=C(O)C=C2)C3=CC(O)=C(OC)C=C3</smiles> is 7,3'-Dihydroxy-4'-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C</smiles> is a benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has a role as a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist, an antiemetic, a second generation antipsychotic and a serotonin uptake inhibitor. It is a benzodiazepine, a N-methylpiperazine and a N-arylpiperazine.


The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)C(O)C</smiles> <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-alpha-glutamic acid, L-threonine, L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>OS(=O)(=O)c1ccc([Hg]Cl)cc1</smiles> <smiles>OS(=O)(=O)c1ccc([Hg]Cl)cc1</smiles> is p-chloromercuribenzenesulfonic acid. It is a conjugate acid of p-chloromercuribenzenesulfonate . It is also related to or classified as arylmercury compound , arenesulfonic acid .


The molecule <smiles>OC1(N(O)C2=C(N(O)C1O)N=C(NC2=O)N)C(O)C(O)CO</smiles> <smiles>OC1(N(O)C2=C(N(O)C1O)N=C(NC2=O)N)C(O)C(O)CO</smiles> is A member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is also related to or classified as neopterins , tetrahydropterin .


The molecule <smiles>C1=CC2=C(C=C1Cl)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is a tautomer of a 5-chloro-L-tryptophan.


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 2-hydroxyestrone . It is a conjugate acid of 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 2-hydroxy steroid .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Mannopyranose having alpha-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as D-mannopyranose  .


The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-fluazifop.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C1=CC(=CC=C1C(CC(=O)[O-])[NH3+])O</smiles> is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.


The molecule <smiles>CN1C2=C(C=C(S2)NC(=O)OCC3=CC=C(C=C3)F)C(=N1)C(F)(F)F</smiles> <smiles>CN1C2=C(C=C(S2)NC(=O)OCC3=CC=C(C=C3)F)C(=N1)C(F)(F)F</smiles> is N-[1-methyl-3-(trifluoromethyl)-5-thieno[2,3-c]pyrazolyl]carbamic acid (4-fluorophenyl)methyl ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCNC(=O)C)C(O)C</smiles> <smiles>[C@@H]1(C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)C(C)O)=O)CCC(O)=O)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CCCCNC(=O)C)C(O)C</smiles> is an eight-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine, L-alpha-glutamic acid, L-threonine, L-alpha-glutamic acid, L-threonine, N(6)-acetyl-L-lysine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(S2)C4=CC=CC=C4NC3=O</smiles> <smiles>CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(S2)C4=CC=CC=C4NC3=O</smiles> is 4-[oxo-(4-oxo-5H-thieno[3,2-c]quinolin-2-yl)methyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O1C(CCC=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CCC=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](CCC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> <smiles>O1[C@@H](CCC2=C1C=C(O)C=C2)C3=CC(OC)=C(O)C=C3</smiles> is 7,4'-Dihydroxy-3'-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1[C@@H]([C@H]([C@H](N1)C(=O)O)O)O</smiles> is a L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is a dihydroxyproline, a dihydroxypyrrolidine, a pyrrolidinemonocarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has the role of human urinary metabolite . It has the role of rat metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of lithocholate 3-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .


The molecule <smiles>O=c1oc2ccccc2c2oc3ccccc3c12</smiles> <smiles>O=c1oc2ccccc2c2oc3ccccc3c12</smiles> is A member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as delta-lactone  . It is also related to or classified as coumestans  .


The molecule <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2)C3=CC(O)=C(O)C=C3</smiles> is 3',4'-Dihydroxy-7-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C\\C(=O)O)\\C=C/C(=O)[O-]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of cis,cis-muconic acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a cis,cis-muconic acid. It is a conjugate acid of a cis,cis-muconate.


The molecule <smiles>C(CCCCCCCCCC)CCCCC(N[C@H](C(O)=O)O)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(N[C@H](C(O)=O)O)=O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is hexadecanoic acid . It is a conjugate acid of N-hexadecanoyl-(2S)-hydroxyglycinate . It is also related to or classified as N-acyl-(2S)-hydroxyglycine  .


The molecule <smiles>C1(N[C@](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@]1([C@@H](C)O)[H])=O)CCC(O)=O)=O)CO)CC(C)C)CC(C)C)(C(C)O)[H])=O</smiles> <smiles>C1(N[C@](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@]1([C@@H](C)O)[H])=O)CCC(O)=O)=O)CO)CC(C)C)CC(C)C)(C(C)O)[H])=O</smiles> is A six-membered homodetic cyclic peptide comprising the sequence L-leucine, L-serine,L-alpha-glutamic acid, L-threonine, L-threonine, D-leucine. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H](CO3)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H](CO3)NC(CCC(C([O-])=O)=O)=O)O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(CCC(O)=O)C</smiles> <smiles>OC(CCC(O)=O)C</smiles> is 4-hydroxy-valeric acid. It is a conjugate acid of 4-hydroxypentanoate . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>Oc1ccc2OCCCc2c1</smiles> <smiles>Oc1ccc2OCCCc2c1</smiles> is A chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group.  It is also related to or classified as phenols  . It is also related to or classified as chromanol .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4OC)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](NC(CCC(NCCCOCCOCCOCCCN)=O)=O)CC(C)C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](NC(CCC(NCCCOCCOCCOCCCN)=O)=O)CC(C)C)=O</smiles> is A seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds). It is also related to or classified as oligopeptide  .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)C)NC(CCC(C([O-])=O)=O)=O)O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


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


The molecule <smiles>CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.


The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is A seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and L-leucine residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@]([C@H](C6)O)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C([C@]6(C(=C5)[C@]([C@H](C6)O)([NH3+])C(=O)[O-])[H])C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O</smiles> is major microspecies at pH 7.3. Its functional parent is (4aR,7S)-2-(adenosyl(5')diphospho(5)ribosyl)-7-amino-4-carbamoyl-4a,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-7-carboxylate(2-) . It is also related to or classified as organic anion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O</smiles> is d-Mannose in its six-membered ring form. It has a role as a metabolite. It is a D-aldohexose, a D-mannose and a mannopyranose.


The molecule <smiles>O=c1c(coc2ccccc12)-c1ccccc1</smiles> <smiles>O=c1c(coc2ccccc12)-c1ccccc1</smiles> is A simplest member of the class of isoflavones  that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group. It is also related to or classified as isoflavones  .


The molecule <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> <smiles>C1=C2[C@]3(CC[C@]4([C@]([C@@]3(CCC2=C(C(=C1)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])(CC[C@@H]4O)[H])C)[H]</smiles> is A steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 4. Its functional parent is 4-hydroxy-17beta-estradiol . It is a conjugate acid of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)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]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(OC(CO)CO)C1=CC(OC)=C(O)C(=C1)OC</smiles> <smiles>O=C(OC(CO)CO)C1=CC(OC)=C(O)C(=C1)OC</smiles> is 4-hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-(hydroxymethyl)ethyl ester. It is also related to or classified as trihydroxybenzoic acid .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of metabolite . It has the role of antibacterial agent . It has the role of non-steroidal anti-inflammatory drug . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(COC4=O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.


The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-tyrosine, L-threonine, L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> <smiles>COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of berbamunine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is alpha-D-ribose 1-diphosphate. Its functional parent is alpha-D-ribose . It is also related to or classified as D-ribose 1-diphosphate  .


The molecule <smiles>C[C@@H]1CCC[C@@]23CC[C@@H](C[C@]21C)C(C)=C3</smiles> <smiles>C[C@@H]1CCC[C@@]23CC[C@@H](C[C@]21C)C(C)=C3</smiles> is A sesquiterpene produced by a sesquiterpene synthase from Radula lindenbergiana. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO[Fe](ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C</smiles> <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO[Fe](ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\C=C\C(C)=C\[C@@H](C)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin B.  It is also related to or classified as trichostatin  . It is also related to or classified as iron coordination entity .


The molecule <smiles>NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl</smiles> <smiles>NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl</smiles> is A sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has the role of loop diuretic .  It is also related to or classified as sulfonamide  . It is also related to or classified as thiophenes , tetrazoles , monochlorobenzenes .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=C(OC)C=C3</smiles> is 3',5-Dihydroxy-4',7-dimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .