The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of radiation protective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite .  It is also related to or classified as tocotrienol  . It is also related to or classified as vitamin E .


The molecule <smiles>CCSCCC(N)C(O)=O</smiles> <smiles>CCSCCC(N)C(O)=O</smiles> is A  non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2</smiles> is a purine ribonucleoside 5'-monophosphate. It has a role as a human metabolite and a mouse metabolite. It derives from an adenosine 5'-monophosphate and a biotin. It is a conjugate acid of a biotinyl-5'-AMP(1-).


The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N</smiles> is an oligopeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.


The molecule <smiles>CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> <smiles>CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1</smiles> is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol  .


The molecule <smiles>COc1ccc(\C=C\C(O)=O)cc1O</smiles> <smiles>COc1ccc(\C=C\C(O)=O)cc1O</smiles> is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has the role of antioxidant . It has the role of metabolite . It has the role of biomarker . It is also related to or classified as ferulic acids .


The molecule <smiles>O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl</smiles> <smiles>CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl</smiles> is 3-chloro-N-[3-[[(3-chloro-4-nitrophenyl)-oxomethyl]amino]-2,2-dimethylpropyl]-4-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O</smiles> is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane.


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


The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O</smiles> <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O</smiles> is A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of (R)-warfarin(1-) . It is also related to or classified as 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)NS2(=O)=O</smiles> is a 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has a role as a sweetening agent, a xenobiotic and an environmental contaminant. It is a 1,2-benzisothiazole and a N-sulfonylcarboxamide.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O</smiles> <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O</smiles> is 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine. Its functional parent is 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine 28:0  . It is also related to or classified as deuterated compound .


The molecule <smiles>OC(=O)C1CCC[NH2+]1</smiles> <smiles>OC(=O)C1CCC[NH2+]1</smiles> is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of proline . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. Its functional parent is 16beta-hydroxyestradiol . It is a conjugate acid of 16-epiestriol 16-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> is A polyfluoroalkyl substance with formula C9HF17O4. It is an environmental contaminant found in drinking water, food, and human blood samples at low levels. It enters the environment through wastewater treatment plants or by atmospheric deposition and causes health effects in laboratory animals and humans leading to changes in thyroid hormone levels, decreased fertility rates, increased cholesterol levels, liver damage, and developmental toxicity. It has the role of hepatotoxic agent . It has the role of cardiotoxic agent . It has the role of apoptosis inducer . It has the role of environmental contaminant . It is also related to or classified as polyfluoroalkyl substance , monocarboxylic acid , diether .


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


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)O</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> is lmpk12120146. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc(cc(OC)c1O)C(=O)CO</smiles> <smiles>COc1cc(cc(OC)c1O)C(=O)CO</smiles> is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has the role of phytoalexin . It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as phenols  .   It is also related to or classified as primary alcohol  . It is also related to or classified as dimethoxybenzene , aromatic ketone .


The molecule <smiles>O=C(O)C=1N2C(CC=3C=CC(=C(C3C2)O)O)=CC1</smiles> <smiles>O=C(O)C=1N2C(CC=3C=CC(=C(C3C2)O)O)=CC1</smiles> is Spathullin A.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrroles .


The molecule <smiles>S(=O)(F)(=O)O</smiles> <smiles>S(=O)(F)(=O)O</smiles> is fluorosulfonic acid. It has the role of NMR solvent . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3</smiles> <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3</smiles> is 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)N=C(N)N</smiles> is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids.


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group. It is also related to or classified as vitamin D .


The molecule <smiles>CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.


The molecule <smiles>C[C@](O)(CO)[C@H](O)COP(O)(O)=O</smiles> <smiles>C[C@](O)(CO)[C@H](O)COP(O)(O)=O</smiles> is 2-C-methyl-D-erythritol 4-(dihydrogen phosphate). It has the role of Escherichia coli metabolite . It is a conjugate acid of 2-C-methyl-D-erythritol 4-phosphate(2-) . It is also related to or classified as tetritol phosphate .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 16beta-hydroxyestradiol . It is a conjugate acid of 16-epiestriol 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl</smiles> <smiles>N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl</smiles> is A tripeptide composed of L-glutamic acid, glycine and L-arginine joined in sequence by peptide linkages and in which the carboxy terminus is substituted by a chloroacetyl group. It is a potent and irreversible inhibitor of urokinase-type plasminogen activator (uPA) and factor Xa. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . Its functional parent is glycine . Its functional parent is L-glutamic acid . Its functional parent is L-arginine . It is also related to or classified as organochlorine compound  . It is also related to or classified as tripeptide  .


The molecule <smiles>CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O</smiles> <smiles>CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O</smiles> is A trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. Its functional parent is (9Z,11E,13E)-octadeca-9,11,13-trienoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 4-oxo monocarboxylic acid , straight-chain fatty acid , oxo fatty acid , trienoic fatty acid .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine.


The molecule <smiles>CCCCC1=CC(C)=C(NC(C)=O)C=C1</smiles> <smiles>CCCCC1=CC(C)=C(NC(C)=O)C=C1</smiles> is A member of the class of N-benzylacetamides that is benzene substituted by acetylnitrilo, methyl, and butyl groups at positions 1, 2 and 4, respectively. It is a SKP2 E3 ligase inhibitor and a selective apoptosis inducer of human prostate cancer cells. It has the role of autophagy inducer . It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor .  It is also related to or classified as alkylbenzene  . It is also related to or classified as toluenes , N-benzylacetamides .


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]7S[C@]5(C4=O)C[C@@H]6[C@@H](O)C7)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]7S[C@]5(C4=O)C[C@@H]6[C@@H](O)C7)C[C@@H]3C(C2)=O</smiles> is Epicoccin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O</smiles> is 5,7,3',6'-Tetrahydroxy-6,8,2'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C</smiles> <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C</smiles> is conjugate acid of (R)-laudanosoline arising from protonation of the isoquinoline nitrogen; major microspecies at pH 7.3. Its functional parent is (R)-norlaudanosoline(1+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> is A branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as octasaccharide derivative .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O</smiles> is a steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. It is a steroid glucosiduronic acid and a 3alpha-hydroxy steroid. It derives from a 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate.


The molecule <smiles>CSc1nc(NC(C)C)nc(NC(C)C)n1</smiles> <smiles>CSc1nc(NC(C)C)nc(NC(C)C)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .


The molecule <smiles>COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O</smiles> <smiles>COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 4, 4', and 5 and a methoxy groups at positions 3 and 3'. It is isolated from Dendrobium ellipsophyllum and sensitizes lung cancer cells to anoikis. It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as diphenylethane , methoxybenzenes .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCC=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 26-oxohexacosanoic acid.


The molecule <smiles>CCCC[C@@H](O)[C@H](O)CO</smiles> <smiles>CCCC[C@@H](O)[C@H](O)CO</smiles> is heptane-1,2,3-triol with R-configuration at both the C-2 and C-3 centres. It is also related to or classified as heptane-1,2,3-triol  .


The molecule <smiles>OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1</smiles> <smiles>OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1</smiles> is A hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has the role of bacterial metabolite . Its functional parent is L-tryptophan . It is also related to or classified as pyrroles , hydroxyindoles .


The molecule <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (-)-menthyl beta-D-glucoside. Its functional parent is (-)-menthol . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> <smiles>COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is a conjugate acid of (R)-reticuline . It is also related to or classified as reticuline(1+)  . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C(OC)/C=C/C=C/C=C\CCC</smiles> <smiles>O=C(OC)/C=C/C=C/C=C\CCC</smiles> is formyl 2E,4E,6Z-decatrienoate.  It is also related to or classified as methyl ester  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is bis-4-nitrophenyl phosphate. Its functional parent is 4-nitrophenol . It is also related to or classified as aryl phosphate .


The molecule <smiles>[O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> <smiles>[O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> is A zwitterion formed from ciprofloxacin by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO</smiles> is A hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2</smiles> is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a B vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a biotinate.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=C(OC)C(O)=C2</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7,3',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1(CC([O-])=O)OC(=O)C=C1</smiles> <smiles>CC1(CC([O-])=O)OC(=O)C=C1</smiles> is the conjugate base of 4-carboxymethyl-4-methylbut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-]</smiles> is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.


The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]</smiles> is a hydrate that is the dihydrate form of succinylcholine chloride. It has a role as a muscle relaxant. It contains a succinylcholine chloride (anhydrous).


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


The molecule <smiles>C([H])(=O)/C=C/C=C/C=C/CC</smiles> <smiles>C([H])(=O)/C=C/C=C/C=C/CC</smiles> is A nona-2,4,6-trienal in which all three double bonds adopt trans-configurations. It has the role of pheromone . It has the role of flavouring agent . It has the role of animal metabolite . It is also related to or classified as nona-2,4,6-trienal  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1</smiles> is the organic triphosphate that is the 5'-triphosphate of (-)-carbovir. Its functional parent is (-)-carbovir . It is a conjugate acid of carbovir triphosphate(4-) . It is also related to or classified as organic triphosphate .


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


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=O)C=C3O2</smiles> is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic amine and a tertiary amino compound.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>N12[C@](NC3=C(C1)C=NC(=N3)C)(SC(=C2C)CCOP(OP(O)(=O)O)(=O)O)[C@H](C)O</smiles> <smiles>N12[C@](NC3=C(C1)C=NC(=N3)C)(SC(=C2C)CCOP(OP(O)(=O)O)(=O)O)[C@H](C)O</smiles> is A pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group.  It is also related to or classified as secondary alcohol  . It is also related to or classified as pyrimidinothiazolopyrimidine , organic diphosphate .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(O)=C(O)C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(O)=C(O)C3</smiles> is 5,7,3',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCc1cc(ccn1)C(N)=S</smiles> <smiles>CCc1cc(ccn1)C(N)=S</smiles> is A thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has the role of antitubercular agent . It has the role of antilipemic drug . It has the role of leprostatic drug . It has the role of fatty acid synthesis inhibitor . It has the role of prodrug . It is also related to or classified as pyridines , thiocarboxamide .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO</smiles> is A branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as octasaccharide .


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


The molecule <smiles>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)N)O</smiles> is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-).


The molecule <smiles>C[C@](CO)(C(=O)O)N</smiles> is the L-enantiomer of 2-methylserine. It is a non-proteinogenic L-alpha-amino acid and a 2-methylserine. It is an enantiomer of a 2-methyl-D-serine. It is a tautomer of a 2-methyl-L-serine zwitterion.


The molecule <smiles>O1C(C=2C(O)=CC(O)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C(O)=CC(O)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(OC[C@@H]1OC(C)(C)OC1)CCCCCCCCC</smiles> <smiles>O=C(OC[C@@H]1OC(C)(C)OC1)CCCCCCCCC</smiles> is Decanoic acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the tetraanion of carbovir triphosphate, arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1N=C(C(\C=C2/SC(=S)NC2=O)=C1SCC1=CC=C(Cl)C=C1)C(F)(F)F</smiles> <smiles>CN1N=C(C(\C=C2/SC(=S)NC2=O)=C1SCC1=CC=C(Cl)C=C1)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1-methyl-1H-pyrazole substituted by trifluoromethyl, (4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl, and (4-chlorobenzyl)sulfanediyl groups at positions 3, 4 and 5, respectively. It is an ADAMTS-5 inhibitor (IC50 = 1.1 muM) which prevents the degradation of aggrecan, a major component of cartilage that is lost in osteoporosis. It has the role of bone density conservation agent . It is also related to or classified as organic sulfide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , thiazolidinone , monochlorobenzenes .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. Its functional parent is 17-epiestriol . It is a conjugate acid of 17-epiestriol 16-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>CC1=C(C=C(C=C1)N=C=O)C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.


The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1</smiles> <smiles>COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1</smiles> is alfuzosin. It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as quinazolines , tetrahydrofuranol .


The molecule <smiles>O=C1C=C(OC)[C@H](O)[C@@]([C@H]1OC2=C(O)C(=C(O)C(=C2)OC)C)(O)C</smiles> <smiles>O=C1C=C(OC)[C@H](O)[C@@]([C@H]1OC2=C(O)C(=C(O)C(=C2)OC)C)(O)C</smiles> is Xylariacyclone A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Clc1ccccc1Cl</smiles> <smiles>Clc1ccccc1Cl</smiles> is A dichlorobenzene carrying chloro substituents at positions 1 and 2. It has the role of metabolite . It has the role of hepatotoxic agent . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>C[C@@H]1CC[C@H](CC1=O)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](CC1=O)C(C)=C</smiles> is A dihydrocarvone in (R,R) configuration. It is also related to or classified as dihydrocarvone  .


The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO</smiles> is A pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as pentasaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA.


The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O</smiles> is a dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. It is a dihydroxyflavanone, a beta-D-glucosiduronic acid, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a naringenin.


The molecule <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1</smiles> <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1</smiles> is A germacranolide isolated from Laurus nobilis L.. It has the role of metabolite . It has the role of allergen . It is also related to or classified as germacranolide .


The molecule <smiles>CCC#N</smiles> <smiles>CCC#N</smiles> is A nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has the role of polar aprotic solvent .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCSCC[C@@H](N)C(O)=O</smiles> <smiles>CCSCC[C@@H](N)C(O)=O</smiles> is an S-ethylhomocysteine that has R-configuration at the chiral centre. It is also related to or classified as S-ethylhomocysteine  .


The molecule <smiles>Oc1cccc2C(=O)C=C([O-])C(=O)c12</smiles> <smiles>Oc1cccc2C(=O)C=C([O-])C(=O)c12</smiles> is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>OC1=CC=C2NC=C(C3=C\C(C(=O)N3)=C3/C(=O)NC4=CC=CC=C34)C2=C1</smiles> <smiles>OC1=CC=C2NC=C(C3=C\C(C(=O)N3)=C3/C(=O)NC4=CC=CC=C34)C2=C1</smiles> is A member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite . Its functional parent is proviolacein . It is also related to or classified as pyrroles , oxindoles , olefinic compound , hydroxyindoles .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])[H])=CC(=C1)O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. Its functional parent is 17-epiestriol . It is a conjugate acid of 17-epiestriol 17-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4=NOC=C4</smiles> <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4=NOC=C4</smiles> is N-[3-(3-chlorophenyl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has a role as an antidiarrhoeal drug. It is a piperidinemonocarboxylic acid, a tertiary amine and a nitrile.


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


The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> is A secondary ammonium ion that is the conjugate acid of ciprofloxacin resulting from the protonation of the NH group; major species at acidic pH. It is a conjugate acid of ciprofloxacin . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CC=C(C3)CO)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CC=C(C3)CO)C</smiles> is Napyradiomycin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C(C=2C(O)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C(O)=CC(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is A branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as octasaccharide .


The molecule <smiles>CC(=O)C1=C(C=C2[C@@](C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O</smiles> is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenzofurans, a polyphenol, a monocarboxylic acid amide and a methyl ketone.


The molecule <smiles>CC(=O)[C@H]([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a ketoheptose phosphate. It is a conjugate base of a 1-deoxy-D-altro-heptulose 7-phosphate.


The molecule <smiles>O=C1NC(=C\C1=C1/C(=O)NC2=CC=CC=C12)C1=CNC2=CC=CC=C12</smiles> <smiles>O=C1NC(=C\C1=C1/C(=O)NC2=CC=CC=C12)C1=CNC2=CC=CC=C12</smiles> is A member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . Its functional parent is proviolacein . It is also related to or classified as pyrroles , oxindoles , olefinic compound .


The molecule <smiles>C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1</smiles> <smiles>C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1</smiles> is 5,7-dibromo-8-quinolinol. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C(C#N)(C)C</smiles> <smiles>C(C#N)(C)C</smiles> is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has the role of polar aprotic solvent .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 17-epiestriol . It is a conjugate acid of 17-epiestriol 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>CC(=NCCCC[C@@H](C(=O)O)N)N</smiles> is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-acetimidoyl-L-lysinium(2+).


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


The molecule <smiles>[C@H]1(O)[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1[NH3+]</smiles> <smiles>[C@H]1(O)[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1[NH3+]</smiles> is A 2-ammonio-2-deoxy-D-glucopyranose that has beta- configuration at the anomeric carbon. It is a conjugate acid of beta-D-glucosamine . It is also related to or classified as 2-ammonio-2-deoxy-D-glucopyranose  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CC[NH+](CC)CC</smiles> is an organic heteroheptacyclic compound and an organoammonium salt. It has a role as a fluorochrome. It contains a texas red DHPE(1-).


The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> is (3S,6R)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1=CC=C(C=C1)CC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has a role as a bacterial metabolite.


The molecule <smiles>C1=C(C(=CC2=C1[C@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> <smiles>C1=C(C(=CC2=C1[C@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of (R)-norreticuline . It is also related to or classified as norreticuline(1+)  . It is also related to or classified as benzyltetrahydroisoquinoline .


The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]7O)O)C)=O</smiles> <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]45C(=O)C6=C(C(O)=CC=C6)C([C@]4(O)[C@@H](O[C@H](C5)CCO[C@H]7O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]7O)O)C)=O</smiles> is Naquihexcin I. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate acid of cyanidin 3-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as oxonium betaine .


The molecule <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is A benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has the role of GABAA receptor antagonist . It has the role of agrochemical . It has the role of central nervous system stimulant . It has the role of GABA-gated chloride channel antagonist . It has the role of neurotoxin . It is also related to or classified as benzylisoquinoline alkaloid , isoquinolines , isoquinoline alkaloid .


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


The molecule <smiles>NC(=[NH2+])NCCCC[NH3+]</smiles> <smiles>NC(=[NH2+])NCCCC[NH3+]</smiles> is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of agmatine . It is also related to or classified as guanidinium ion  .


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(CC(C(=O)O)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C(=O)O)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. Its functional parent is malic acid . It is a conjugate acid of 3-carboxy-3-hydroxypropanoyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  . It is also related to or classified as 3-hydroxyacyl-CoA  .


The molecule <smiles>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F</smiles> is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has a role as a persistent organic pollutant. It is a sulfonamide and a perfluorinated compound.


The molecule <smiles>CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is trans-2-decenoic acid . It is a conjugate acid of trans-dec-2-enoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>O=C(N)C=1NC=CC1</smiles> <smiles>O=C(N)C=1NC=CC1</smiles> is Pyrrole-2-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(#N)C(C)[NH3+]</smiles> <smiles>C(#N)C(C)[NH3+]</smiles> is A primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of alpha-aminopropionitrile . It is also related to or classified as primary ammonium ion  .


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


The molecule <smiles>CC1=CC(=O)C2=C(C=C(C=C2O1)O)O</smiles> is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-).


The molecule <smiles>CC1=CC(=C(C=C1)N)C</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.


The molecule <smiles>C1=C(C=C2C(=C1)[N-]C(=N2)S(CC3=C(C(=C(C=N3)C)OC)C)=O)OC.[Na+]</smiles> <smiles>C1=C(C=C2C(=C1)[N-]C(=N2)S(CC3=C(C(=C(C=N3)C)OC)C)=O)OC.[Na+]</smiles> is Omeprazole sodium. It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles .


The molecule <smiles>S([C@@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(OC)(C)C)C=C2)C</smiles> is (3S,6S)-3-[[4-[(2S)-2-hydroxy-3-methoxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of queuine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC(O)=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC(O)=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC(O)=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC(O)=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has the role of bacterial metabolite . Its functional parent is sirohydrochlorin . It is a conjugate acid of 15,17(3)-seco-F430-17(3)-acid(5-) . It is also related to or classified as metalloporphyrin , nickel coordination entity .


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 16-O-(beta-D-glucuronide).


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltose that has alpha-configuration at the reducing end anomeric centre. It is also related to or classified as maltose  .


The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]2OC([C@H]([C@@H]2O)O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]2OC([C@H]([C@@H]2O)O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as heptasaccharide .


The molecule <smiles>C(S(N)(=O)=O)C(=O)[O-]</smiles> <smiles>C(S(N)(=O)=O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as sulfonamide  .


The molecule <smiles>NC(=O)OC1(CCCCC1)C#C</smiles> <smiles>NC(=O)OC1(CCCCC1)C#C</smiles> is A carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has the role of sedative .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as carbamate ester .


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


The molecule <smiles>CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O</smiles> is a quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a tetrol, an enol and a methyl ester.


The molecule <smiles>O1C(C2=C(O)C(O)=C(OC)C=C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> <smiles>O1C(C2=C(O)C(O)=C(OC)C=C2)=C(OC)C(=O)C=3C1=CC(OC)=C(O)C3O</smiles> is Apuleisin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=NC2=C(N1)C(=NC=N2)NCC(=O)N</smiles> is a nucleobase analogue that is adenine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a member of 6-aminopurines, an amino acid amide, a glycine derivative, a nucleobase analogue and a monocarboxylic acid amide. It derives from an adenine.


The molecule <smiles>S1C(=O)C=2C=CC3=C4C2C1=C5C(=C4C6=C7C(=CC=C6)[C@@H]8C(=O)C=C([C@@H]9[C@H]7N3C[C@@H]98)C)C=C[C@H]([C@@H]5OS([O-])(=O)=O)O</smiles> <smiles>S1C(=O)C=2C=CC3=C4C2C1=C5C(=C4C6=C7C(=CC=C6)[C@@H]8C(=O)C=C([C@@H]9[C@H]7N3C[C@@H]98)C)C=C[C@H]([C@@H]5OS([O-])(=O)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is Sungeidine F . It is also related to or classified as benzazepine  . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> <smiles>[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> is A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has the role of neurotransmitter agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)O)O)C)C)CC(C)C</smiles> is Aspochalamin A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O</smiles> is A hydroxycoumarin that is the aglycone of novobiocin. It has the role of metabolite . It is a conjugate acid of novobiocic acid(1-) . It is also related to or classified as benzamides , polyphenol , hydroxycoumarin .


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


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)N)O)O</smiles> is a 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. It derives from an alpha-D-glucose. It is a conjugate base of an alpha-D-kanosamine(1+).


The molecule <smiles>S(OC=1C=C(C=2OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1OC)(O)(=O)=O</smiles> <smiles>S(OC=1C=C(C=2OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C(=O)C2)C=CC1OC)(O)(=O)=O</smiles> is 8-hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)C(O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)C(O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)NC(=O)C)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (65% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1a and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC</smiles> <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC</smiles> is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid . It is also related to or classified as methyl ester  . It is also related to or classified as carboxylic acid  . It is also related to or classified as beta-substituted porphyrin .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\\C)\\C)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has a role as a biological pigment, a food colouring, a fungal metabolite and an Escherichia coli metabolite. It derives from a hydride of a beta-carotene.


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>F[Be-](F)F</smiles> <smiles>F[Be-](F)F</smiles> is trifluoroberyllate(1-). It is also related to or classified as beryllium coordination entity , perfluorometallate anion .


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


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> <smiles>C1=CC=C(C=C1)CCC(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> is 4-chloro-N-[[(1-oxo-3-phenylpropyl)hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a hexol and a benzenedicarboxamide.


The molecule <smiles>C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O</smiles> <smiles>C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O</smiles> is trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>O1C2/3C(=NCCC12)C=C\C3=C/C</smiles> <smiles>O1C2/3C(=NCCC12)C=C\C3=C/C</smiles> is Latumcidin.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#9 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#9(1-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N</smiles> is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.


The molecule <smiles>[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F</smiles> <smiles>[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F</smiles> is A member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has the role of insecticide . It has the role of mitochondrial cytochrome-bc1 complex inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as guanidines , pyrimidines , olefinic compound , (trifluoromethyl)benzenes .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (11Z)-octadec-11-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from a cis-vaccenic acid.


The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(O)(C)C)C=C2)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(O)(C)C)C=C2)C</smiles> is (3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2oc1=O</smiles> is Novclobiocin 105.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(N)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(N)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. Its functional parent is sirohydrochlorin . It is a conjugate acid of nickel-sirohydrochlorin a,c-diamide(6-) . It is also related to or classified as metalloporphyrin , nickel coordination entity .


The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride resulting from the condensation of the carboxy group of 15-deoxy-Delta(12,14)-prostaglandin J2 with the hydroxy group at position 2 of glycerol. It is a prostaglandins J and a 2-monoglyceride. It derives from a 15-deoxy-Delta(12,14)-prostaglandin J2.


The molecule <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(I)yrinate a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> <smiles>C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#10 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#10(1-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCN(CC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C.[I-]</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-(4-diethylaminostyryl)-1-methylpyridinium.


The molecule <smiles>[Ne]</smiles> <smiles>[Ne]</smiles> is neon atom. It has the role of NMR chemical shift reference compound . It is also related to or classified as noble gas atom , p-block element atom .


The molecule <smiles>CC(C)Nc1nc(Cl)nc(NC(C)C)n1</smiles> <smiles>CC(C)Nc1nc(Cl)nc(NC(C)C)n1</smiles> is A  diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>CCSCC[C@H](N)C(O)=O</smiles> <smiles>CCSCC[C@H](N)C(O)=O</smiles> is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has the role of antimetabolite . It has the role of carcinogenic agent . It is also related to or classified as S-ethylhomocysteine  .


The molecule <smiles>C[C@H]1CC[C@H]\\2[C@@H](CC/C2=C(/[C@@]3([C@@H]1C[C@]4(CC[C@@H]([C@@H]4C3)C(C)C)C)O)\\C)C</smiles> is a tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is a sesterterpenoid, a carbopolycyclic compound and a tertiary allylic alcohol.


The molecule <smiles>O=C(OCC)C1=C(C(O)=C(C)C(=C1)OCC)C=O</smiles> <smiles>O=C(OCC)C1=C(C(O)=C(C)C(=C1)OCC)C=O</smiles> is ethyl 5-ethoxy-2-formyl-3-hydroxy-4-methylbenzoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O</smiles> <smiles>CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O</smiles> is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has the role of antiviral drug . It has the role of prodrug . It is also related to or classified as 2-aminopurines  . It is also related to or classified as acetate ester  .


The molecule <smiles>NCCCOCCOCCOCCCNC(CCC(O)=O)=O</smiles> <smiles>NCCCOCCOCCOCCCNC(CCC(O)=O)=O</smiles> is A polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as polyether  . It is also related to or classified as monocarboxylic acid , primary amino compound .


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


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O</smiles> is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.


The molecule <smiles>[H]C(CNC(=O)COC)=C([H])C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> <smiles>[H]C(CNC(=O)COC)=C([H])C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> is A member of the class of quinazolines that is quinazoline substituted by {3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino and 3-(2-methoxyacetamido)prop-1-en-1-yl groups at positions 4 and 6, respectively. It is also related to or classified as secondary carboxamide  . It is also related to or classified as methylpyridines , toluenes , aromatic ether , quinazolines , secondary amino compound , olefinic compound .


The molecule <smiles>C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> <smiles>C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#1 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#1(1-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O)O)O)[C@@H](CO)O)O)O</smiles> is a six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen. It is a glucosamine oligosaccharide and an oligosaccharide phosphate.


The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O)CCO</smiles> is a leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a leukotriene anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 20-hydroxy-6-trans-leukotriene B4.


The molecule <smiles>[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1</smiles> <smiles>[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by a farnesyl chain at position 2. It is also related to or classified as tocotrienol  .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-8 of the chromene ring.  A natural product found  particularly in Ginkgo biloba and Hypericum perforatum. It has the role of antiviral agent . It has the role of angiogenesis inhibitor . It has the role of P450 inhibitor . It has the role of cathepsin B inhibitor . It has the role of plant metabolite . It is also related to or classified as hydroxyflavone , ring assembly , biflavonoid .


The molecule <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O.Cl.Cl</smiles> <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O.Cl.Cl</smiles> is A hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as hydrochloride .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC</smiles> is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.


The molecule <smiles>C1=CC(=O)NC1=O</smiles> is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It derives from a hydride of a 1H-pyrrole.


The molecule <smiles>CCC</smiles> <smiles>CCC</smiles> is propane. It has the role of food propellant .  It is also related to or classified as alkane  . It is also related to or classified as gas molecular entity .


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


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


The molecule <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2</smiles> <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2</smiles> is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(O)=C3O</smiles> <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(O)=C3O</smiles> is 5,6,7,4'-Tetrahydroxy-3,3',5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1N[C@@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> is Ent-cycloechinulin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C=CO2</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.


The molecule <smiles>CC(=O)CC(C)(C)O</smiles> is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-malonyl-ADP-D-ribose.


The molecule <smiles>[NH3+]CCc1c[nH]c2ccccc12</smiles> <smiles>[NH3+]CCc1c[nH]c2ccccc12</smiles> is an  ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of tryptamine . It is also related to or classified as primary ammonium ion  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> <smiles>COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@H](C(=O)N\N=C\C=3C=CC4=C(C3)N=CC=N4)N</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@H](C(=O)N\N=C\C=3C=CC4=C(C3)N=CC=N4)N</smiles> is A D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs. It has the role of RhoA inhibitor . It has the role of RhoC inhibitor . It has the role of antineoplastic agent . It is also related to or classified as hydrazone  . It is also related to or classified as quinoxaline derivative , D-tryptophan derivative .


The molecule <smiles>OI(=O)(O)(O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid It is an orthoperiodate ion and a divalent inorganic anion. It is a conjugate base of an orthoperiodate(1-). It is a conjugate acid of an orthoperiodate(3-).


The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)OC)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C</smiles> <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)OC)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C</smiles> is Termisoflavone C. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)OC)OC)O</smiles> <smiles>COC1=CC=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)OC)OC)O</smiles> is (2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1CC2CCC1C2</smiles> <smiles>O=C1CC2CCC1C2</smiles> is A cyclic terpene ketone that is bicyclo[2.2.1]heptane substituted by an oxo group at position 2. It is also related to or classified as bridged compound , cyclic terpene ketone , carbobicyclic compound .


The molecule <smiles>CC1(CCC(=O)N1C)C</smiles> is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.


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


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


The molecule <smiles>C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C/C=C1)/C</smiles> is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide.


The molecule <smiles>[C@H](CCC=C(C)C)(CC(O)=O)C</smiles> <smiles>[C@H](CCC=C(C)C)(CC(O)=O)C</smiles> is A citronellic acid that has (S)-configuration. It is a conjugate acid of (S)-citronellate . It is also related to or classified as citronellic acid  .


The molecule <smiles>CCCCOC(=O)C=C</smiles> is an acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. It derives from a butan-1-ol and an acrylic acid.


The molecule <smiles>CC(C)CCCO</smiles> is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.


The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> is A pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)C)C)C</smiles> is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.


The molecule <smiles>[C@H](CCC=C(C)C)(CC([O-])=O)C</smiles> <smiles>[C@H](CCC=C(C)C)(CC([O-])=O)C</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .


The molecule <smiles>C1C(OC(CC1)CCCCCCCCCCCCCCC)=O</smiles> <smiles>C1C(OC(CC1)CCCCCCCCCCCCCCC)=O</smiles> is A delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid. It is also related to or classified as delta-lactone  .


The molecule <smiles>COc1cc(CCC(O)=O)cc(OC)c1OC</smiles> <smiles>COc1cc(CCC(O)=O)cc(OC)c1OC</smiles> is A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. Its functional parent is propionic acid . It is a conjugate acid of 3,4,5-trimethoxydihydrocinnamate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>NC(C(O)=O)c1cc(O)no1</smiles> <smiles>NC(C(O)=O)c1cc(O)no1</smiles> is Ibotenic acid. It has the role of neurotoxin . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C(C2O)O)Cl)C(Cl)(Cl)Cl)Cl</smiles> is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. It derives from a 2,3-dihydroxy-DDT.


The molecule <smiles>CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5</smiles> is a pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridopyrimidine, an organofluorine compound, an organoiodine compound, a member of acetamides, a ring assembly, a member of cyclopropanes and an aromatic amine.


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


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)O)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a prostanoid. It derives from a prostaglandin E2. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCC\C=C\C(O)=O</smiles> <smiles>CCCC\C=C\C(O)=O</smiles> is A 2-heptenoic acid having the trans configuration. Its functional parent is (E)-hept-2-enal . It is a conjugate acid of (E)-hept-2-enoate . It is also related to or classified as 2-heptenoic acid  .