The molecule <smiles>C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC([N-]2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O.[Fe]</smiles> is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate.


The molecule <smiles>[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> <smiles>[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> is A cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has the role of anthelminthic drug . It has the role of fluorochrome . It is also related to or classified as benzothiazoles , benzothiazolium ion .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1</smiles> is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 8,9-EET(1-)  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is an enal and an apo carotenoid C25 terpenoid.


The molecule <smiles>NCCCC(=O)NC(Cc1c[nH]cn1)C(O)=O</smiles> <smiles>NCCCC(=O)NC(Cc1c[nH]cn1)C(O)=O</smiles> is A histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group. It has the role of metabolite . Its functional parent is gamma-aminobutyric acid . It is also related to or classified as histidine derivative , imidazoles , N-acyl-amino acid .


The molecule <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)[O-])(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)[O-])(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage  metabolite in the estrogen degradation pathway. It has the role of bacterial metabolite . It is also related to or classified as steroid acid anion .


The molecule <smiles>C=CCCCCCC(CCC)C</smiles> <smiles>C=CCCCCCC(CCC)C</smiles> is an alkene that is undec-1-ene carrying a methyl substituent at position 8. It is also related to or classified as alkene  .


The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O</smiles> is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.


The molecule <smiles>O=C1O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](C)CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C)C</smiles> <smiles>O=C1O[C@H](CC(=O)O[C@@H](CC(=O)O[C@H](CC(=O)O[C@H](C)CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C)C</smiles> is Talapolyester F. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@]12(CCC(C=C1C(CCC[C@H]2C)(C)C)=C)[H]</smiles> <smiles>[C@]12(CCC(C=C1C(CCC[C@H]2C)(C)C)=C)[H]</smiles> is (6R,7S)-2,2,6-trimethyl-10-methylenebicyclo[5.4.0]undec-1(11)-ene.  It is also related to or classified as sesquiterpene  . It is also related to or classified as volatile organic compound , carbobicyclic compound .


The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1</smiles> <smiles>CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1</smiles> is A cyclodepsipeptide with formula C27H41N3O5. It was originally isolated from the fungus Beauveria sp. FO-6979 during a screening program for inhibitors of lipid droplet accumulation in murine macrophages. It is an inhibitor of acyl-CoA: cholesterol acyltransferase (ACAT) and effective at reducing atherogenic lesions of the artery and heart in mouse models. It has the role of antiatherosclerotic agent . It has the role of geroprotector . It has the role of antiatherogenic agent . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CCCCCC(O)=O)(=O)O</smiles> <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CCCCCC(O)=O)(=O)O</smiles> is A C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is also related to or classified as carboxylic acid  . It is also related to or classified as C-nitro compound , phosphonic ester .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[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)C)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.


The molecule <smiles>O=c1cccco1</smiles> <smiles>O=c1cccco1</smiles> is the simplest member of the class of 2-pyranones that is 2H-pyran with an oxo substituent at position 2. It is also related to or classified as 2-pyranones .


The molecule <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as 1,2-diacyl-3-linoleoylglycerol  . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 53:4  . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol  .


The molecule <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O</smiles> is 5beta-cholanic acid. It is also related to or classified as cholanic acid  . It is also related to or classified as 5beta-cholanic acids .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is a 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-ATP.


The molecule <smiles>Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1</smiles> <smiles>Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1</smiles> is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an  antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of drug metabolite . It has the role of anti-allergic agent . It is also related to or classified as benzocycloheptapyridine .


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@H](C(O)=O)C</smiles> is A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is also related to or classified as 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O</smiles> is A uridine having a bromo substituent at the 5-position. It has the role of mutagen . It is also related to or classified as uridines .


The molecule <smiles>OCC(COCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> <smiles>OCC(COCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1C(C=CC=C1C(=O)O)N</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O</smiles> is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.


The molecule <smiles>ON(CC(O)=O)C=O</smiles> <smiles>ON(CC(O)=O)C=O</smiles> is A monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of teratogenic agent . It has the role of Penicillium metabolite . It is also related to or classified as aldehyde  .  It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C(CCCCCC)O</smiles> <smiles>C(CCCCCC)O</smiles> is A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has the role of flavouring agent . It has the role of fragrance . It has the role of gap junctional intercellular communication inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as heptanol .


The molecule <smiles>[H]</smiles> <smiles>[H]</smiles> is hydrogen atom. It has the role of macronutrient .  It is also related to or classified as nonmetal atom  . It is also related to or classified as inorganic molecular entity , s-block element atom .


The molecule <smiles>O=C(NC1=CC=C(O)C=C1)C[C@H]2C3=NN=C(C)N3C4=C(C(C)=C(C)S4)C(C5=CC=C(Cl)C=C5)=N2</smiles> <smiles>O=C(NC1=CC=C(O)C=C1)C[C@H]2C3=NN=C(C)N3C4=C(C(C)=C(C)S4)C(C5=CC=C(Cl)C=C5)=N2</smiles> is birabresib (OTX-015) is a potent bromodomain (BRD2/3/4) inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)OC(C(O)=O)C</smiles> is A monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group.   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether , quinoxaline derivative .


The molecule <smiles>CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31</smiles> <smiles>CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31</smiles> is the principal alkaloid of the plant family Calycanthaceae. It is also related to or classified as aminal  . It is also related to or classified as organonitrogen heterocyclic compound , calycanthaceous alkaloid .


The molecule <smiles>[H][C@@]1(OC2=C(O[C@@H]1CO)C=C(C=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1</smiles> <smiles>[H][C@@]1(OC2=C(O[C@@H]1CO)C=C(C=C2)[C@@]1([H])OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O)C1=CC(OC)=C(O)C=C1</smiles> is isosilybin A. It has the role of apoptosis inducer . It has the role of PPARgamma agonist . It has the role of plant metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as flavonolignan .


The molecule <smiles>OCC(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> <smiles>OCC(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite.


The molecule <smiles>CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O</smiles> <smiles>CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O</smiles> is A ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has the role of inhibitor .  It is also related to or classified as metallocene  . It is also related to or classified as ferrocenes .


The molecule <smiles>NC(=O)C=Cc1ccccc1</smiles> <smiles>NC(=O)C=Cc1ccccc1</smiles> is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position. It is also related to or classified as cinnamamides .


The molecule <smiles>CN1CCc2cccc3-c4ccccc4CC1c23</smiles> <smiles>CN1CCc2cccc3-c4ccccc4CC1c23</smiles> is an isoquinoline alkaloid that is the N-methyl derivative of  5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is also related to or classified as aporphine alkaloid , isoquinoline alkaloid fundamental parent , tertiary amino compound .


The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@H](O5)C(C)(C)O)O)C</smiles> is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.


The molecule <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C</smiles> <smiles>C1=C(N=C2C(=N1)C=C(C=C2)Cl)OC3=CC=C(C=C3)O[C@@H](C(O)=O)C</smiles> is A 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor .  It is also related to or classified as 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid  . It is also related to or classified as quinoxaline herbicide .


The molecule <smiles>O=C1O[C@H](OC)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@]3(C1)O)(CCC5)C)C)=O</smiles> <smiles>O=C1O[C@H](OC)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@]3(C1)O)(CCC5)C)C)=O</smiles> is Oidiodendrolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino pentasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.


The molecule <smiles>CC1=C(N(C2=NC(=NC(=O)C2=N1)N)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C</smiles> is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol.


The molecule <smiles>CCCCC\C=C/CCC(O)=O</smiles> <smiles>CCCCC\C=C/CCC(O)=O</smiles> is A decenoic acid having a cis- double bond at position 4. It is a conjugate acid of cis-obtusilate . It is also related to or classified as decenoic acid , omega-6 fatty acid .


The molecule <smiles>[O-][N+]1=C(C#N)C(=NO1)C1=CC=CC=C1</smiles> <smiles>[O-][N+]1=C(C#N)C(=NO1)C1=CC=CC=C1</smiles> is A 1,2,5-oxadiazole substituted by an oxido, cyano and phenyl groups at positions 2, 3 and 4, respectively. It is a vasodilator and inhibitor of platelet aggregation. It has the role of geroprotector . It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of nitric oxide donor . It has the role of soluble guanylate cyclase activator . It is also related to or classified as nitrile  .  It is also related to or classified as N-oxide  . It is also related to or classified as benzenes , 1,2,5-oxadiazole .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has the role of insecticide . It has the role of plant metabolite . It is also related to or classified as very long-chain primary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-proline residues. It has a role as a metabolite. It derives from a L-valine and a L-proline.


The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O</smiles> <smiles>C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. Its functional parent is nonadecanoic acid . It is also related to or classified as lysophosphatidylcholine 19:0  . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(C4=C(O)C=5C3=CC(OC)=CC5O)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(C4=C(O)C=5C3=CC(OC)=CC5O)=O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 6'-O-demethylnigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O</smiles> is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.


The molecule <smiles>C1CC[NH2+][C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O</smiles> is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.


The molecule <smiles>CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. Its functional parent is cis-4-decenoic acid . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CC(=O)C=O</smiles> is a 2-oxo aldehyde derived from propanal. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo aldehyde and a member of propanals.


The molecule <smiles>C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O</smiles> <smiles>C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O</smiles> is A docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.


The molecule <smiles>Brc1c[nH]c(=O)[nH]c1=O</smiles> <smiles>Brc1c[nH]c(=O)[nH]c1=O</smiles> is A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has the role of mutagen . Its functional parent is uracil . It is also related to or classified as pyrimidines , nucleobase analogue .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.


The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])OC1O)O)O)NC(=O)C</smiles> <smiles>[C@@H]1([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])OC1O)O)O)NC(=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>[Ru++]</smiles> <smiles>[Ru++]</smiles> is ruthenium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as ruthenium cation , divalent metal cation .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; 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 organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F</smiles> is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.


The molecule <smiles>OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is N-glycoloyl-D-mannosamine 6-phosphate. Its functional parent is aldehydo-D-mannosamine . It is also related to or classified as aldehydo-N-acyl-D-mannosamine 6-phosphate  .


The molecule <smiles>OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O</smiles> <smiles>OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O</smiles> is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , quinolinemonocarboxylate .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is salipurposide. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1ccc(O)c(c1)C([O-])=O</smiles> <smiles>Nc1ccc(O)c(c1)C([O-])=O</smiles> is A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. Its functional parent is salicylate . It is also related to or classified as aminobenzoate , hydroxybenzoate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> is 7-keto-25-hydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as cholestanoid , oxysterol .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxochol-4,6-dien-24-oyl-CoA(4-). It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.


The molecule <smiles>[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> <smiles>[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC</smiles> is dithiazanine iodide. It has the role of anthelminthic drug . It has the role of fluorochrome . It is also related to or classified as benzothiazoles , organic iodide salt .


The molecule <smiles>COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC</smiles> is A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as diester  .


The molecule <smiles>CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-]</smiles> is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.


The molecule <smiles>C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid.


The molecule <smiles>[O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O</smiles> <smiles>[O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of (2R,5S)-2,5-diaminohexanoic acid . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[Po]</smiles> <smiles>[Po]</smiles> is A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia).  It is also related to or classified as chalcogen  . It is also related to or classified as post-transition metal atom .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O</smiles> <smiles>C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O</smiles> is A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is also related to or classified as pyridinemonocarboxylate .


The molecule <smiles>O1C(C1)COC(=O)C(C)=C</smiles> <smiles>O1C(C1)COC(=O)C(C)=C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. Its functional parent is methacrylic acid . Its functional parent is glycidol . It is also related to or classified as epoxide  . It is also related to or classified as enoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of mutagen . Its functional parent is hesperetin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as rutinoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , disaccharide derivative , flavanone glycoside .


The molecule <smiles>C[C@](CC(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is a carboxylic acid anion and an acyl-CoA oxoanion. It is a conjugate base of a (3S)-3-hydroxy-3-methylglutaryl-CoA.


The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O</smiles> <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O</smiles> is 6'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .


The molecule <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of tryptophan . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H]C(=O)c1cc(N)ccc1O</smiles> <smiles>[H]C(=O)c1cc(N)ccc1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. Its functional parent is salicylaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , substituted aniline , primary amino compound .


The molecule <smiles>CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4</smiles> is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.


The molecule <smiles>[Sc]</smiles> <smiles>[Sc]</smiles> is scandium atom. It is also related to or classified as rare earth metal atom , scandium group element atom , d-block element atom .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O</smiles> is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.


The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1</smiles> <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1</smiles> is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of (S)-atropine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.


The molecule <smiles>CC(=O)C1=CCCCN1</smiles> is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine.


The molecule <smiles>OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1</smiles> <smiles>OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1</smiles> is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has the role of epitope . Its functional parent is glutaric acid . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , organic phosphonate .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO</smiles> <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO</smiles> is 3'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .


The molecule <smiles>OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O</smiles> is A sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has the role of metabolite . Its functional parent is beta-D-fructofuranose . It is also related to or classified as sugar dianhydride .


The molecule <smiles>O=C(O)CCCCC[C@H]1O[C@]2([C@H](O)CC[C@@H]1O2)CCCCCCCCCCCC</smiles> <smiles>O=C(O)CCCCC[C@H]1O[C@]2([C@H](O)CC[C@@H]1O2)CCCCCCCCCCCC</smiles> is Paecilonic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> is 7beta,25-dihydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as cholestanoid , oxysterol .


The molecule <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C</smiles> <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as gamma-lactone  . It is also related to or classified as organic anionic group .


The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O</smiles> <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O</smiles> is A C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is also related to or classified as C-nitro compound , phosphonic ester .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.


The molecule <smiles>CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxodecanoic acid and a decanoyl-CoA. It is a conjugate acid of a 3-oxodecanoyl-CoA(4-).


The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO</smiles> <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO</smiles> is 2'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.


The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4=O</smiles> <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4=O</smiles> is A meroterpenoid with formula C25H30O6. It has the role of fungal metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>COCCCCCCCCCCCC(=O)O</smiles> <smiles>COCCCCCCCCCCCC(=O)O</smiles> is 12-Methoxydodecanoic acid, also known as lauric acid 12-methyl ester, is an organic compound with the molecular formula C13H26O3. It is a fatty acid methyl ester that is commonly found in various natural sources, such as coconut oil and palm kernel oil. This chemical possesses unique properties and potential benefits, making it a versatile compound with a wide range of industrial and commercial applications. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1[C@H](O)[C@H](O)C(=C[C@H](C(=O)C[C@@H](OC(=O)[C@H]2N(C(=O)C[C@@]3(O[C@@H](C[C@@H](C(=CC=CC=C[C@H](C[C@H]1C)C)C)O)CC[C@H]3C)O)CCCC2)[C@@H](C[C@H]4C[C@H](OC)[C@H](O)CC4)C)C)C</smiles> <smiles>O=C1[C@H](O)[C@H](O)C(=C[C@H](C(=O)C[C@@H](OC(=O)[C@H]2N(C(=O)C[C@@]3(O[C@@H](C[C@@H](C(=CC=CC=C[C@H](C[C@H]1C)C)C)O)CC[C@H]3C)O)CCCC2)[C@@H](C[C@H]4C[C@H](OC)[C@H](O)CC4)C)C)C</smiles> is 15-Deoxo-7,32-O-didesmethyl-rapamycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O</smiles> <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O</smiles> is A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group. It is also related to or classified as carbonate ester .


The molecule <smiles>C1=CC=NC(=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.


The molecule <smiles>CC(=CCC/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)/CC(=O)[O-])C</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.


The molecule <smiles>C12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> <smiles>C12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has the role of fuel additive . It is also related to or classified as bis(eta(5)-cyclopentadienyl)metal(II) , ferrocenes .


The molecule <smiles>CCCCCC\C=C\CC(O)=O</smiles> <smiles>CCCCCC\C=C\CC(O)=O</smiles> is A decenoic acid having a trans- double bond at position 3. It is also related to or classified as 3-decenoic acid  .


The molecule <smiles>[O][H]</smiles> <smiles>[O][H]</smiles> is hydroxyl. It is also related to or classified as oxygen hydride , oxygen radical , reactive oxygen species .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is icosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of an icosane.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCC)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCC)C3=O)=O</smiles> is Ambewelamide A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>Cl.Cl.C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>Cl.Cl.C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A hydrochloride obtained by combining N,N'-bis(diphenylmethyl)ethane-1,2-diamine with two molar equivalent of hydrochloric acid. It has the role of geroprotector . It has the role of metabotropic glutamate receptor agonist . It has the role of neuroprotective agent . It is also related to or classified as hydrochloride .


The molecule <smiles>N1C(NC([C-](C1=O)O)=O)=O</smiles> <smiles>N1C(NC([C-](C1=O)O)=O)=O</smiles> is A barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3. It is also related to or classified as barbiturate anion .


The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@H](C5)C(=C)C)O)C</smiles> is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.


The molecule <smiles>CCCC1CCCCN1</smiles> <smiles>CCCC1CCCCN1</smiles> is A member of the class of piperidines that is piperidine substituted by a propyl group at position 2. It has the role of teratogenic agent . It is also related to or classified as piperidine alkaloid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)NCCO</smiles> is a fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine. It has a role as a metabolite. It is a fatty amide, a N-acylethanolamine and a N-(monounsaturated fatty acyl)ethanolamine. It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 14,15-EET(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>[Y]</smiles> <smiles>[Y]</smiles> is yttrium atom. It is also related to or classified as rare earth metal atom , scandium group element atom , d-block element atom .


The molecule <smiles>CC(N)=S</smiles> <smiles>CC(N)=S</smiles> is A thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has the role of hepatotoxic agent . Its functional parent is acetamide . It is also related to or classified as thiocarboxamide .


The molecule <smiles>O=C(O)C(O)CCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H]2OC(=O)C)OC(=O)C)CO)[C@@H]([C@H]1O)O)COC(=O)C</smiles> <smiles>O=C(O)C(O)CCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H]2OC(=O)C)OC(=O)C)CO)[C@@H]([C@H]1O)O)COC(=O)C</smiles> is 16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(O)CN1C(C)=NC=C1[N+]([O-])=O</smiles> <smiles>CC(O)CN1C(C)=NC=C1[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It is a drug used for the treatment of trichomoniasis caused by Trichomonas vaginalis. It has the role of antibacterial agent . It has the role of antiprotozoal drug . It has the role of epitope .  It is also related to or classified as secondary alcohol  . It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>C([C@H](COP(=O)(O)O)O)O</smiles> is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.


The molecule <smiles>C(CCN)CC(=O)N</smiles> is a fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is a conjugate base of a 5-ammoniopentanamide.


The molecule <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H])C(=O)[O-]</smiles> <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is an aldehyde hydrate, a leukotriene, a long-chain fatty acid, a secondary alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20-dihydroxyleukotriene B4(1-).


The molecule <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 11,12-EET(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)CO)N)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0).


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(CC=5NC6=C(C45)C=CC=C6)C)C</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(CC=5NC6=C(C45)C=CC=C6)C)C</smiles> is Penijanthine A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(C=C(C=CC([O-])=O)O)Cl</smiles> <smiles>O=C(C=C(C=CC([O-])=O)O)Cl</smiles> is major micropecies at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion , acyl chloride .


The molecule <smiles>CC1=NCCC2=C1NC3=C2C=CC(=C3)OC</smiles> is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman.


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of plant metabolite . It is a conjugate acid of hesperetin(1-) . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2)Cl)O)Cl)Cl</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4-ol substituted by chloro groups at positions 2', 3, 5 and 5' respectively. It is a dichlorobenzene and a member of hydroxybiphenyls.


The molecule <smiles>O(C[C@H](C(CO)=O)O)P(O)(=O)O</smiles> <smiles>O(C[C@H](C(CO)=O)O)P(O)(=O)O</smiles> is A ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has the role of bacterial metabolite . Its functional parent is D-erythrulose . It is a conjugate acid of D-erythrulose 4-phosphate(2-) . It is also related to or classified as ketotetrose phosphate .


The molecule <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1</smiles> <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 8,9-EET(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as epoxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> is an EET(1-) that is the conjugate base of 5,6-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as EET(1-) .


The molecule <smiles>O=C1OCC2C=C(C34OC5CC(C3C(C5)C=CC4C(OC)C(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)O)C</smiles> <smiles>O=C1OCC2C=C(C34OC5CC(C3C(C5)C=CC4C(OC)C(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)O)C</smiles> is Lustromycin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(C[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1)[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> <smiles>C(C[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1)[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A secondary ammonium ion resulting from the protonation of the two amino groups of N,N'-bis(diphenylmethyl)ethane-1,2-diamine. It is a conjugate acid of N,N'-bis(diphenylmethyl)ethane-1,2-diamine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>NC1=C2C(=NC=N1)N(C=C2C1=CC=C(OC2=CC=CC=C2)C=C1)C1CCCC1</smiles> <smiles>NC1=C2C(=NC=N1)N(C=C2C1=CC=C(OC2=CC=CC=C2)C=C1)C1CCCC1</smiles> is A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively). It has the role of geroprotector . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as cyclopentanes , aromatic amine , aromatic ether , pyrrolopyrimidine , primary amino compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CCC(=O)C4</smiles> is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>C1CNC[C@@H]1N2CC/C(=C\\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O</smiles> is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.


The molecule <smiles>O=C([O-])[C@@H]([NH3+])[C@@H](CCNC(=[NH2+])N)C</smiles> <smiles>O=C([O-])[C@@H]([NH3+])[C@@H](CCNC(=[NH2+])N)C</smiles> is major species at pH 7.3. It is also related to or classified as 3-methylarginine  .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is 25-hydroxycholest-4,6-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cholestanoid .


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


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CCC(=O)O</smiles> is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It derives from a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.


The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 5,6-EET(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as epoxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>NC1=NC2=C(N=C(C=N2)[C@@H](O)[C@@H](O)CO)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=C(C=N2)[C@@H](O)[C@@H](O)CO)C(=O)N1</smiles> is A neopterin that has 1R,2S-configuration. It is also related to or classified as neopterin  .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> is 5-hydroxydihydrofusarubin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cl[C@@H]([C@H](O)C/C=C\C#C)C/C=C\C/C=C\CC</smiles> <smiles>Cl[C@@H]([C@H](O)C/C=C\C#C)C/C=C\C/C=C\CC</smiles> is (3E,9Z,12Z)-7-Chloro-3,9,12-pentadecatrien-1-yn-6-ol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C=12[C@H]([N@+](CCC1C=C(OC)C(=C2)OC)(CCC(OCCCCCOC(CC[N@@+]3([C@@H](C4=C(C=C(OC)C(=C4)OC)CC3)CC5=CC(=C(OC)C=C5)OC)C)=O)=O)C)CC6=CC(=C(OC)C=C6)OC</smiles> <smiles>C=12[C@H]([N@+](CCC1C=C(OC)C(=C2)OC)(CCC(OCCCCCOC(CC[N@@+]3([C@@H](C4=C(C=C(OC)C(=C4)OC)CC3)CC5=CC(=C(OC)C=C5)OC)C)=O)=O)C)CC6=CC(=C(OC)C=C6)OC</smiles> is A diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion  consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups.  The active species in the skeletal muscle relaxant cisatracurium besylate. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as diester  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)O)O)C</smiles> is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate.


The molecule <smiles>CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I</smiles> is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.


The molecule <smiles>[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> <smiles>[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> is (-)-calycanthidine. Its functional parent is (-)-chimonanthine . It is also related to or classified as calycanthidine  .


The molecule <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 56:3  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.N.N.[Pt+2]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with two molecules of dGMP. It derives from a 2'-deoxyguanosine 5'-monophosphate.


The molecule <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O</smiles> <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O</smiles> is A hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has the role of keratolytic drug . It is also related to or classified as hydroxybenzoquinone .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H]7CC([C@@H]6C[C@]5(C4=O)SS7)=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H]7CC([C@@H]6C[C@]5(C4=O)SS7)=O)C[C@H]3C(C2)=O</smiles> is Epicoccin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cl.[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> <smiles>Cl.[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> is the hydrochloride salt of chlorprothixene. It has the role of geroprotector . It has the role of non-narcotic analgesic . It has the role of sedative . It has the role of dopaminergic antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It has the role of first generation antipsychotic . It is also related to or classified as hydrochloride .


The molecule <smiles>CC[NH3+].C(=O)(C(F)(F)F)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.


The molecule <smiles>OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12</smiles> <smiles>OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12</smiles> is A carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has the role of antidepressant . It has the role of dopamine uptake inhibitor . It is also related to or classified as amino acid , carbocyclic fatty acid , carbotricyclic compound , secondary amino compound .


The molecule <smiles>CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C(CC)O)OC</smiles> is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols.


The molecule <smiles>[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1</smiles> <smiles>[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1</smiles> is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has the role of oneirogen . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antidyskinesia agent . It is also related to or classified as tertiary amino compound .


The molecule <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21</smiles> <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21</smiles> is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of strictosidine aglycone . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCOC(=O)[C@@]1(CCC=C[C@H]1NC)C2=CC=CC=C2</smiles> is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as a drug metabolite and an opioid analgesic. It is an enantiomer of a (1R,2S)-nortilidine.


The molecule <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O</smiles> <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O</smiles> is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It is also related to or classified as hydrate .


The molecule <smiles>N[C@@H](C[S-])C([O-])=O</smiles> <smiles>N[C@@H](C[S-])C([O-])=O</smiles> is the L-enantiomer of cysteinate(2-). It has the role of fundamental metabolite . It is also related to or classified as cysteinate(2-)  .


The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)N)C</smiles> <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)N)C</smiles> is 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester. It is also related to or classified as macrolide  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)O</smiles> is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.


The molecule <smiles>CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C</smiles> is a triterpene consisting of hopane having a C=C double bond at the 21-position. It has a role as a bacterial metabolite. It derives from a hydride of a hopane.


The molecule <smiles>C1[C@@](CN[C@]1([H])C(=O)O)([H])O.C1C[C@@]([H])(C(=O)O)NC1</smiles> <smiles>C1[C@@](CN[C@]1([H])C(=O)O)([H])O.C1C[C@@]([H])(C(=O)O)NC1</smiles> is peptide consisting of L-proline compound with (4R)-4-hydroxy-L-proline. It is also related to or classified as Dipeptide (Xaa-Pro)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.


The molecule <smiles>N1C(S\C(\C1=O)=C\C2=C(N(C(=C2)C)C3=CN=CC=C3)C)=S</smiles> <smiles>N1C(S\C(\C1=O)=C\C2=C(N(C(=C2)C)C3=CN=CC=C3)C)=S</smiles> is A member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has the role of TRPA1 channel agonist . Its functional parent is rhodanine . It is also related to or classified as pyridines , pyrroles , thiazolidinone , olefinic compound .


The molecule <smiles>C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C</smiles> is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).


The molecule <smiles>OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> <smiles>OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is sedoheptulosan. Its functional parent is beta-D-sedoheptulopyranose . It is also related to or classified as anhydro sugar .


The molecule <smiles>O=C1N(C(=O)C2(NC(=O)N(N=C2N1C)C)C3N=C(N)NC3=O)C</smiles> <smiles>O=C1N(C(=O)C2(NC(=O)N(N=C2N1C)C)C3N=C(N)NC3=O)C</smiles> is 2096A/B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3OC)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> <smiles>C1(O)=C2C(C(C=3C(=CC=CC3OC)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 10-hydroxy-13-deoxycarminomycin(1+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C([C@H](CCSSCC[C@@H](C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> <smiles>C([C@H](CCSSCC[C@@H](C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> is A homocystine zwitterion in which both stereocentres have L configuration. It is also related to or classified as homocystine zwitterion  .


The molecule <smiles>CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)N)C</smiles> is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.


The molecule <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. Its functional parent is quercetin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pentahydroxyflavanone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as 3'-hydroxyflavanones .


The molecule <smiles>Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O</smiles> <smiles>Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . Its functional parent is thymine . It is also related to or classified as primary alcohol  . It is also related to or classified as aryl sulfide , pyrimidone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)[NH3+])O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a primary ammonium ion and an organic cation. It is a conjugate acid of a 3-amino-3-deoxy-D-glucopyranose.


The molecule <smiles>[C@@]1([C@@H]([C@@H](COC(C)=O)O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> <smiles>[C@@]1([C@@H]([C@@H](COC(C)=O)O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-9-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]</smiles> <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is vernolate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , epoxy fatty acid anion .


The molecule <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> <smiles>[H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> is A tertiary ammonium ion that is the conjugate acid of chlorprothixene resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of chlorprothixene . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>C1=CC=C(C(O)=C1O)CCCCCCC/C=C\C/C=C\CCC</smiles> <smiles>C1=CC=C(C(O)=C1O)CCCCCCC/C=C\C/C=C\CCC</smiles> is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has the role of allergen . It is also related to or classified as catechols  .


The molecule <smiles>CC(=C)[C@H]1C[C@H]2[C@@H](C[C@]1(C)C=C)OC(=O)C2=C</smiles> is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.


The molecule <smiles>OCC1=NC=CC=N1</smiles> <smiles>OCC1=NC=CC=N1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by a hydroxymethyl group at position 2. It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as pyrimidines .


The molecule <smiles>[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> <smiles>[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has the role of opioid analgesic . It has the role of prodrug . It has the role of mu-opioid receptor agonist . Its functional parent is morphine . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>C(C(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is a conjugate base of an O-phosphoserine.


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is N-acetylneuraminic acid 9-phosphate. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is N-acetylneuraminate . It is also related to or classified as amino sugar phosphate .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O)CO[C@H]9OC[C@@H](O)[C@H](O)[C@H]9O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O)CO[C@H]9OC[C@@H](O)[C@H](O)[C@H]9O</smiles> is A branched nonasaccharide composed from six beta-D-glucosyl and three alpha-D-xylosyl residues. It is also related to or classified as nonasaccharide .


The molecule <smiles>C1(=CC=C(C=C1)C)S(=O)(N(C)CC(=O)N2CCN(CC2)C=3N=CC=CC3)=O</smiles> <smiles>C1(=CC=C(C=C1)C)S(=O)(N(C)CC(=O)N2CCN(CC2)C=3N=CC=CC3)=O</smiles> is A sulfonamide in which the nitrogen carries methyl and 2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl substituents and the sulfonyl a p-tolyl group. It is also related to or classified as sulfonamide  .


The molecule <smiles>S(=O)(=O)(O)N[P@](=O)(N1C(=O)[C@@H](N)CCC1)N</smiles> <smiles>S(=O)(=O)(O)N[P@](=O)(N1C(=O)[C@@H](N)CCC1)N</smiles> is Sulphostin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)O)(C)C)\C)\C)/C)/C</smiles> <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)O)(C)C)\C)\C)/C)/C</smiles> is A member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. Its functional parent is echinenone .  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 carotenone .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N</smiles> is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1</smiles> <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1</smiles> is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6alpha-hydroxy-28-norteasterone. It is also related to or classified as a C27-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytosteroid , 6alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C[C@H](C(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is the conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3. It is a conjugate base of a N-(carboxymethyl)-D-alanine.


The molecule <smiles>[NH3+][C@H](CCl)C([O-])=O</smiles> <smiles>[NH3+][C@H](CCl)C([O-])=O</smiles> is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3.  It is also related to or classified as organochlorine compound  . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]</smiles> <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 9(10)-EpOME(1-) .  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , epoxy fatty acid anion .


The molecule <smiles>[Y+3]</smiles> <smiles>[Y+3]</smiles> is yttrium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as yttrium cation , yttrium molecular entity .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](C)CCCC(C)C</smiles> is the (15Z)-stereoisomer of cholesteryl tetracosenoate. It is also related to or classified as cholesteryl ester  .


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is Daidzein 7-alpha-L-rhamnoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.


The molecule <smiles>C1(=CC=C(C=C1)Cl)S(=O)(N(C)CC(=O)N2CCN(CC2)C(=O)OCC)=O</smiles> <smiles>C1(=CC=C(C=C1)Cl)S(=O)(N(C)CC(=O)N2CCN(CC2)C(=O)OCC)=O</smiles> is A sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group.  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-glucose.


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O)C7(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O)C7(C)C)[H])[H])C</smiles> is mogroside III-A1. It has the role of plant metabolite . Its functional parent is mogroside IIA .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 3-dehydro-6-deoxo-28-norteasterone. It is also related to or classified as a C27-steroid  .    It is also related to or classified as 3-oxo steroid  . It is also related to or classified as phytosteroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O</smiles> is A tetrasaccharide composed from two alpha-D-Xyl-(1->6)-beta-D-Glc joined by a (->4)-linkage between the two Glc residues. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCC(CC(CC)C)C)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCC(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin Y1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=12C(NC(=NC1NCC(N2)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O)N)=O</smiles> <smiles>C=12C(NC(=NC1NCC(N2)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O)N)=O</smiles> is pteridine coenzyme found in S. solfataricus. It is also related to or classified as pterins .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-])[O-]</smiles> is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.


The molecule <smiles>COC1=CC=C(C=C1)C2=C(N=NS2)C3=CC(=C(C=C3O)O)Cl</smiles> is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene.


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


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1</smiles> is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; 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 organophosphate oxoanion .


The molecule <smiles>CCOC1=CC2=C(N)C3=C(C=C(NCC4=CC=CO4)C=C3)N=C2C=C1</smiles> <smiles>CCOC1=CC2=C(N)C3=C(C=C(NCC4=CC=CO4)C=C3)N=C2C=C1</smiles> is A member of the class of aminoacridines that is acridin-9-amine substituted by [(furan-2-yl)methyl]amino and ethoxy groups at positions 3 and 7, respectively. It is a lysine deficient protein kinase (WNK) signaling inhibitor (IC50 = 16 muM). It has the role of WNK signaling inhibitor . It is also related to or classified as furans , aromatic amine , aromatic ether , aminoacridines .


The molecule <smiles>C1[C@H](C(=NO1)[O-])[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3. It is a tautomer of a D-cycloserine.


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