The molecule <smiles>CNC(=O)[C@@]1(C2=C(C3=C(C4=CC=CC=C4N3C1=O)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O</smiles> is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid.


The molecule <smiles>O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1</smiles> <smiles>O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1</smiles> is didemnimide A. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .


The molecule <smiles>COc1cc(c(C)c(O)c1C)-c1cc2c(O)cccc2o1</smiles> <smiles>COc1cc(c(C)c(O)c1C)-c1cc2c(O)cccc2o1</smiles> is Stemofuran E. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=CN2)C(=O)O</smiles> is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.


The molecule <smiles>CCC1=NC=CC(=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has a role as a metabolite. It derives from an isonicotinic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> is Homoplantaginin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4</smiles> <smiles>C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4</smiles> is [3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> is A maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has the role of dopamine agonist . It is also related to or classified as maleate salt .


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


The molecule <smiles>S/1CN(C=2C=CC=CC2)C(=O)N(\C1=N/C(C)(C)C)C(C)C</smiles> <smiles>S/1CN(C=2C=CC=CC2)C(=O)N(\C1=N/C(C)(C)C)C(C)C</smiles> is A 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has E configuration. It is also related to or classified as 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one  .


The molecule <smiles>CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C</smiles> is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(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 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12</smiles> <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12</smiles> is Didemnidine B. It has the role of metabolite . It is also related to or classified as tryptamines .


The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is strychnine .   It is also related to or classified as hemiaminal  . It is also related to or classified as delta-lactam  . It is also related to or classified as organic heteroheptacyclic compound , monoterpenoid indole alkaloid .


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


The molecule <smiles>COc1cc(CCN)c(OC)cc1Br</smiles> <smiles>COc1cc(CCN)c(OC)cc1Br</smiles> is A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl. It is also related to or classified as 2-arylethylamine  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@@H]4CC[C@H](O4)C(C)(C)O</smiles> is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.


The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC</smiles> <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC</smiles> is (2'S)-Hydroxy-(11S,12R)-dihydrostemofoline, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.


The molecule <smiles>COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> <smiles>COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is a conjugate acid of NAN 190 . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O</smiles> is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O</smiles> is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is a quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 2'-oxokanamycin.


The molecule <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12</smiles> <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12</smiles> is didemnidine A. It has the role of metabolite . It is also related to or classified as tryptamines .


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC</smiles> <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC</smiles> is (2'S)-Hydroxystemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.


The molecule <smiles>COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a member of pyrimidines, an aromatic ether, a sulfonamide, an organofluorine pesticide and a secondary alcohol.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC</smiles> is N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1C=CC(C(C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.


The molecule <smiles>C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F</smiles> <smiles>C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F</smiles> is 4-(4-fluorophenoxy)-3-nitrobenzaldehyde oxime. It is also related to or classified as aldoxime  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , C-nitro compound .


The molecule <smiles>COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> <smiles>COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has the role of serotonergic antagonist .   It is also related to or classified as phthalimides  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>CCCC/C=C\\C#CC#CC(CCCCCCC(=O)O)O</smiles> is an octadecenediynoic acid that is stearic acid with a cis double bond at position 13, two triple bonds at positions 9 and 11, and a hydroxy group at C-8. It has a role as a metabolite. It is an octadecenediynoic acid and a hydroxy fatty acid. It derives from an octadecanoic acid.


The molecule <smiles>C1=C(N=C2C(=O)NC(=NC2=N1)N)C=O</smiles> is pterin carrying a formyl group at position 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a reactive oxygen species generator. It is a member of pterins and an aldehyde.


The molecule <smiles>CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O</smiles> <smiles>CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O</smiles> is N,N'-Methyleno-didemnin A. It has the role of metabolite . It is also related to or classified as didemnin .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).


The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>COC1=C(C2=C(C=C1)C3=C(C(=O)C4=C(O3)C(=C(C=C4)OC)OC)OC2)O</smiles> is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.


The molecule <smiles>C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl</smiles> is a quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has a role as a reagent and a dye. It is an organochlorine compound, a member of phenols and a quinone imine. It derives from an indophenol.


The molecule <smiles>[C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C</smiles> <smiles>[C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C</smiles> is A sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as monocyclic hydrocarbon , olefinic compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).


The molecule <smiles>N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1</smiles> <smiles>N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1</smiles> is letrozole. It has the role of antineoplastic agent . It has the role of EC 1.14.14.14 (aromatase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as triazoles .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12</smiles> <smiles>Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has the role of antimalarial . It has the role of fungal metabolite . It is a conjugate acid of norlichexanthone(1-) . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).


The molecule <smiles>CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as oxolanes , cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl</smiles> <smiles>COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl</smiles> is (-)-Pericosine Do. It has the role of metabolite . It is also related to or classified as cyclitol  . It is also related to or classified as methyl ester  .


The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.


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)CNC</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)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]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)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6S5)C</smiles> is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.


The molecule <smiles>S(O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . Its functional parent is 2-O-sulfo-alpha-L-idopyranuronic acid . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , carbohydrate acid derivative .


The molecule <smiles>CC(=O)CCCC([O-])=O</smiles> <smiles>CC(=O)CCCC([O-])=O</smiles> is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. Its functional parent is hexanoate .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 5-oxo monocarboxylic acid anion , oxo fatty acid anion .


The molecule <smiles>Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1</smiles> <smiles>Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1</smiles> is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. Its functional parent is queuine . It is also related to or classified as epoxide  . It is also related to or classified as pyrrolopyrimidine .


The molecule <smiles>CN(C)CCc1c[nH]c2cccc(O)c12</smiles> <smiles>CN(C)CCc1c[nH]c2cccc(O)c12</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has the role of hallucinogen . It has the role of serotonergic agonist . It has the role of drug metabolite . It has the role of fungal metabolite . It has the role of human xenobiotic metabolite . Its functional parent is N,N-dimethyltryptamine . It is also related to or classified as phenols  . It is also related to or classified as tryptamine alkaloid , tertiary amino compound , hydroxyindoles .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>CCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an octylsulfamic acid.


The molecule <smiles>CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> <smiles>CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is majusculamide B. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A CDP-sugar having abequose as the sugar component. It is a conjugate acid of CDP-abequose(2-) . It is also related to or classified as CDP-sugar  .


The molecule <smiles>CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as oxolanes , cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>C(C(=N)C(=O)O)C(=O)O</smiles> is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O</smiles> is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-).


The molecule <smiles>NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> <smiles>NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is also related to or classified as nitrotyrosine , 2-nitrophenols , non-proteinogenic alpha-amino acid , C-nitro compound .


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


The molecule <smiles>CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1</smiles> <smiles>CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1</smiles> is A dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. Its functional parent is semicarbazide . It is also related to or classified as dicarboximide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .  It is also related to or classified as methyl sulfide  . It is also related to or classified as 1,2-thiazoles .


The molecule <smiles>CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a N-(1,2-saturated acyl)sphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.


The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> <smiles>CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is majusculamide A. It has the role of metabolite . It is also related to or classified as amino acid amide .


The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as tetrahydrofolate .


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  .    It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C</smiles> is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine.


The molecule <smiles>[Kr+]</smiles> <smiles>[Kr+]</smiles> is krypton(.1+). It is also related to or classified as inorganic radical cation , monoatomic krypton .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1</smiles> <smiles>Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1</smiles> is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is also related to or classified as phenylureas , thiophenes , 1,3-thiazoles , monochlorobenzenes .


The molecule <smiles>CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O</smiles> <smiles>CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O</smiles> is A member of the class of tetrahydropterins that is 7,8-dihydropteridin-6(5H)-one substituted by {2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino, methyl, ethyl, and cyclopentyl groups at positions 2, 5, 7R, and 8, respectively. It is a polo-like kinase 1 (PLK1) inhibitor with antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , cyclopentanes , monomethoxybenzene , piperidines , tetrahydropterin , substituted aniline , secondary amino compound , tertiary amino compound .


The molecule <smiles>C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> <smiles>C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is also related to or classified as pyridines , pyrrolidines , quinazolines .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O</smiles> is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a rac-lactic acid.


The molecule <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tirucallane triterpenoid .


The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC</smiles> <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC</smiles> is malyngamide B. It has the role of metabolite . It is also related to or classified as N-acylpyrrolidine .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.


The molecule <smiles>COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC</smiles> is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor and a metabolite.


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl</smiles> <smiles>CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl</smiles> is 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-purinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O</smiles> is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol.


The molecule <smiles>C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N</smiles> <smiles>C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N</smiles> is A nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is also related to or classified as nitrile  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , thiophenes , aryl sulfide .


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


The molecule <smiles>CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl</smiles> <smiles>CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl</smiles> is 4-chloro-N-[3-(3-methyl-1-piperidinyl)propyl]-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1</smiles> is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO</smiles> is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate.


The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC</smiles> <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC</smiles> is malyngamide A. It has the role of metabolite . It is also related to or classified as dicarboximide  .


The molecule <smiles>[H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is an androstanoid that is androst-4-ene-3,17-dione substituted by an alpha-hydroxy group at position 15. It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is androst-4-ene-3,17-dione . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .  It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1</smiles> <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1</smiles> is A dicarboxylic acid monoamide(1-) that is the conjugate base of varespladib resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoamide(1-)  .


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C</smiles> is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A.


The molecule <smiles>C(#N)SO</smiles> is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid.


The molecule <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C=C(C)C</smiles> <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C[C@H](C[C@@H](C(=O)O)N)C=O</smiles> is a L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is a non-proteinogenic L-alpha-amino acid and a L-leucine derivative.


The molecule <smiles>CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1</smiles> <smiles>CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1</smiles> is A 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4. It is also related to or classified as diketone  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is a D-phenylalanine derivative that is D-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It has a role as an insulin secretagogue and a hypoglycemic agent. It is a D-phenylalanine derivative and a 2-(benzoylamino)-3-phenylpropanoic acid. It is an enantiomer of a N-benzoyl-L-phenylalanine.


The molecule <smiles>C1CCN2[C@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5</smiles> is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone.


The molecule <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is cocosamide B. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>OC(=O)CNC(=O)[H]</smiles> <smiles>OC(=O)CNC(=O)[H]</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is also related to or classified as N-acylglycine  . It is also related to or classified as N-formyl amino acid .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of iditol. It has the role of fungal metabolite . It has the role of human metabolite . It is also related to or classified as iditol  .


The molecule <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> <smiles>CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose.


The molecule <smiles>C(=O)(C(=O)O)O</smiles> is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a conjugate acid of an oxalate(1-) and an oxalate.


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


The molecule <smiles>C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is a conjugate base of a benzenesulfonic acid.


The molecule <smiles>Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> <smiles>Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is A hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid. It has the role of serotonergic antagonist . It is also related to or classified as hydrobromide  .


The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> is (2S,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine.


The molecule <smiles>CC(C)(C)OC(=O)N/C(=C/C1=CC2=C(C=C1)N=C(C=C2)OC3=CC=CC=C3)/C(=O)OC</smiles> is a member of quinolines, a carbamate ester, a methyl ester and an aromatic ether. It derives from a tert-butanol and a 2-aminoacrylic acid.


The molecule <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> <smiles>CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is cocosamide A. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> <smiles>CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted  by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>C1=CC(=CC=C1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O</smiles> is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.


The molecule <smiles>C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C</smiles> <smiles>C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C</smiles> is 3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde. It has the role of metabolite . It has the role of antifouling biocide . It is also related to or classified as aldehyde  . It is also related to or classified as diamine  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C</smiles> is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.


The molecule <smiles>CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> <smiles>CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is an optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride. It is also related to or classified as sulpiride  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.


The molecule <smiles>CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1</smiles> <smiles>CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1</smiles> is A propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is also related to or classified as tertiary amine  . It is also related to or classified as propanoate ester  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end.


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COCCCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8</smiles> is a 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has a role as a human xenobiotic metabolite.


The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC</smiles> <smiles>CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC</smiles> is Malyngamide 3. It has the role of metabolite . Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>[C@]([C@@](/C=C/CC/C=C\CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO</smiles> <smiles>[C@]([C@@](/C=C/CC/C=C\CCCCCCCCC)(O)[H])(NC(=O)[C@@H](CCCCCCCCCCCCCCCC)O)([H])CO</smiles> is A N-acyl-(4E,8Z)-sphingadienine in which the N-acyl group is specified as 2-hydroxyoctadecanoyl. Its functional parent is 2-hydroxyoctadecanoic acid . It is also related to or classified as N-stearoyl-sphingoid base  . It is also related to or classified as N-acylsphingoid  .


The molecule <smiles>O1[C@@H]([C@H](C2=C1C(OC)=CC(=C2)C(=O)[H])C)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1[C@@H]([C@H](C2=C1C(OC)=CC(=C2)C(=O)[H])C)C3=CC(OC)=C(OC)C=C3</smiles> is A neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has the role of plant metabolite .  It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as neolignan , ring assembly , 1-benzofurans , dimethoxybenzene .


The molecule <smiles>CCCCCCCCCC(=O)OCC(C)CC</smiles> is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=C(C=C2)Cl)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide, a lipopeptide and a member of monochlorobenzenes.


The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1.  It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite .  It is also related to or classified as enone  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glucosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylglucose .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O</smiles> is A polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is also related to or classified as polypeptide  .  It is also related to or classified as biomacromolecule  . It is also related to or classified as peptide hormone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of palmitic acid. It has a role as a plant metabolite. It is an ascorbic acid derivative and a fatty acid ester. It derives from a L-ascorbic acid and a hexadecanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H]([C@H](OC([C@@H]5O)O)CO)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic terpene ketone , organic heterotetracyclic compound , limonoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OCCN)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A synthetic phosphate-linked oligosaccharide analogue that is the 2-aminoethyl glycoside of a pseudotetrasaccharide corresponding to a repeating unit of the Streptococcus pneumoniae type 6A capsular polysaccharide. It is also related to or classified as phosphate-linked oligosaccharide analogue .


The molecule <smiles>CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3</smiles> is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4)-glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide composed of L-asparagine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-histidine.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an optically active form of idonate having L-configuration; major species at pH 7.3. It has the role of Escherichia coli metabolite . It is also related to or classified as idonate .


The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC2=CC(=O)N3C=CC=CC3=N2</smiles> <smiles>CC(C)OC(=O)C1=C(N=CC=C1)SCC2=CC(=O)N3C=CC=CC3=N2</smiles> is 2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester  . It is also related to or classified as pyridopyrimidine  .


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


The molecule <smiles>COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C</smiles> <smiles>COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C</smiles> is A nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is also related to or classified as methyl ester  . It is also related to or classified as oligopeptide  . It is also related to or classified as peptide pheromone .


The molecule <smiles>CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1</smiles> <smiles>CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1</smiles> is flumethrin. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . It is also related to or classified as organochlorine acaricide , organofluorine acaricide , monochlorobenzenes .


The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.


The molecule <smiles>C/C/1=C/C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\\C(=[OH+])N(CCC[C@@H](C(=O)OCC/C(=C\\C(=[OH+])N(CCC[C@@H](C(=O)OCC1)NC(=O)C)O)/C)NC(=O)C)O)/C)NC(=O)C)O.[Fe]</smiles> is an hydroxamate siderophore produced by several fungal species. It is an iron coordination entity and an organonitrogen compound.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid. It is a conjugate acid of an oscr#18(1-).


The molecule <smiles>C[C@@H](C\C=C\C(C)=C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>C[C@@H](C\C=C\C(C)=C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C</smiles> <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C</smiles> is alpha-nimolactone. It has the role of plant metabolite .  It is also related to or classified as gamma-lactone  .   It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic terpene ketone , organic heterotetracyclic compound , limonoid .


The molecule <smiles>N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> <smiles>N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is also related to or classified as D-alpha-amino acid  .  It is also related to or classified as 3-nitrotyrosine  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC=CC6)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC=CC6)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  .   It is also related to or classified as delta-lactam  . It is also related to or classified as organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid. It is a 3alpha-hydroxy steroid, a bile acid, a 6-hydroxy steroid, a 7-hydroxy steroid, a trihydroxy-5beta-cholanic acid and a C24-steroid.


The molecule <smiles>CCCC(CCC)C([O-])=O</smiles> <smiles>CCCC(CCC)C([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has the role of antimanic drug . Its functional parent is valerate . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> is A glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. Its functional parent is beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp . It is also related to or classified as glucotetraose .


The molecule <smiles>COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O</smiles> <smiles>COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has the role of plant metabolite . Its functional parent is aurone . It is also related to or classified as catechols  . It is also related to or classified as methoxyaurone , hydroxyaurone .


The molecule <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside. Its functional parent is D-mannitol . It is also related to or classified as alpha-D-galactoside  .


The molecule <smiles>CC(C)(C)C1CC/C(=N\OC(=O)C2=CC=C(C=C2)F)/CC1</smiles> <smiles>CC(C)(C)C1CC/C(=N\OC(=O)C2=CC=C(C=C2)F)/CC1</smiles> is 4-fluorobenzoic acid [(4-tert-butylcyclohexylidene)amino] ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine.


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O[C@]18CC[C@H](CO8)CO</smiles> is a spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, a 6alpha-hydroxy steroid, a 27-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25S)-5alpha-spirostan.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3CC(=O)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3CC(=O)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> is A limonoid that is  salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . Its functional parent is salannin . Its functional parent is tiglic acid . It is also related to or classified as methyl ester  .    It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as cyclic terpene ketone , organic heteropentacyclic compound , limonoid .


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


The molecule <smiles>C=C</smiles> <smiles>C=C</smiles> is ethene. It has the role of plant hormone . It has the role of refrigerant .  It is also related to or classified as alkene  . It is also related to or classified as gas molecular entity .


The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tirucallane triterpenoid .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).


The molecule <smiles>CC1=C(SC=C1)C(=O)NC(C)(C)C(=O)C2=C(C=C(C=C2)OC(C)C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-methylthiophene-2-carboxylic acid with the amino group of 2-amino-1-(4-isopropoxy-2-methylphenyl)-2-methylpropan-1-one. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic ether, an aromatic amide, a member of thiophenes, an aromatic ketone and an amide fungicide.


The molecule <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC(O)=O)C=CC=C2N1CC1=CC=CC=C1</smiles> <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC(O)=O)C=CC=C2N1CC1=CC=CC=C1</smiles> is A member of the class of indoles that is 1H-indole substituted by benzyl, ethyl, oxamoyl, and carboxymethoxy groups at positions 1, 2, 3, and 4, respectively. It is an oral secretory phospholipase A2 inhibitor and exhibits anti-inflammatory effects. It has the role of anti-inflammatory drug . It has the role of antidote . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It is a conjugate acid of varespladib(1-) . It is also related to or classified as primary carboxamide  . It is also related to or classified as benzenes , indoles , monocarboxylic acid , aromatic ether , dicarboxylic acid monoamide .


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


The molecule <smiles>CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> <smiles>CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has the role of antidepressant . It has the role of antipsychotic agent . It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as sulpiride  .


The molecule <smiles>[Ar+]</smiles> <smiles>[Ar+]</smiles> is argon(.1+). It is also related to or classified as inorganic radical cation , monoatomic argon .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C(CC[N+](CCCN)(CCCN)CCCN)CN</smiles> is a quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position. It has a role as a bacterial metabolite. It derives from a spermidine. It is a conjugate acid of a N(4)-bis(aminopropyl)spermidine(5+).


The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\C)=C\C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\C)=C\C</smiles> is A limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is salannin . Its functional parent is tiglic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as furans , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C/C(/[C@](C5)(C3=CC1)[H])=C/CO)[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> <smiles>O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C/C(/[C@](C5)(C3=CC1)[H])=C/CO)[H])C=6C2=CC(=C(C6)OC)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .     It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>CC12CC=CCC1C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.


The molecule <smiles>CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@]4([C@@](CO3)([C@H]5[C@@H]([C@]4([C@H]1C(=O)O2)O)O5)O)C</smiles> is a sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has a role as a plant metabolite. It is a bridged compound, a diol, a sesquiterpene lactone, a tertiary alcohol, an organic heteropentacyclic compound and an epoxide.


The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O)C(O)=O)[C@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O)C(O)=O)[C@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. Its functional parent is N-acetylneuraminic acid .  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as neuraminic acids .


The molecule <smiles>CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> <smiles>CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is a conjugate acid of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCC(C(=O)CC)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively.


The molecule <smiles>CCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of a 2-carboxylauroyl-CoA(5-).


The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tirucallane triterpenoid .


The molecule <smiles>CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@H]23</smiles> <smiles>CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@H]23</smiles> is A limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has the role of plant metabolite . Its functional parent is salannin .  It is also related to or classified as methyl ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]</smiles> is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid.


The molecule <smiles>COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 123(1+).


The molecule <smiles>CC(C)(N)C(O)=O</smiles> <smiles>CC(C)(N)C(O)=O</smiles> is A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. Its functional parent is isobutyric acid . Its functional parent is propionic acid . It is also related to or classified as 2,2-dialkylglycine  .


The molecule <smiles>O[C@@H]([C@H](O)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C</smiles> <smiles>O[C@@H]([C@H](O)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C</smiles> is 1,6-Di-O-acetyl-2,5-bis-O-(2-isocyano-3-methyl-2-butenoyl)-D-mannitol. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> <smiles>CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is A secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has the role of dopaminergic antagonist . It is also related to or classified as tetralins , secondary amino compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).


The molecule <smiles>C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N</smiles> is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O)CO)CO)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is a glucosamine oligosaccharide and an amino decasaccharide.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[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](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide produced by insects such as aphids. It has the role of animal metabolite . It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)C(O)=O</smiles> <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)C(O)=O</smiles> is Schizanthine P. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (-)-epicatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (-)-epicatechin.


The molecule <smiles>C/C(=C\\CCC(C)(C=C)O)/C=O</smiles> is a monoterpenoid that is linalool bearing an oxo substituent at position 8. It is a monoterpenoid, a tertiary alcohol and an enal.


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A beta-D-Galf-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as beta-D-Galf-(1->3)-D-Galp  .


The molecule <smiles>Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> <smiles>Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is A hydrochloride obtained by reaction of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin with one equivalent of hydrochloric acid. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has the role of dopaminergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C(=O)O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is a conjugate base of a 5'-triphosphoadenylyl-(2'->5')-adenosine.


The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> is A limonoid with insecticidal activity isolated from Azadirachta indica. It has the role of antifeedant . It has the role of insect growth regulator . It has the role of plant metabolite . Its functional parent is tiglic acid .  It is also related to or classified as methyl ester  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , organic heteropentacyclic compound , limonoid .


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


The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)CO</smiles> <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)CO</smiles> is Schizanthine O. It has the role of metabolite . It is also related to or classified as tropane alkaloid .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-).


The molecule <smiles>CC(=O)N[C@@H](CS[As](=O)(O)[O-])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is the anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol. It is a conjugate acid of an arseno-mycothiol(2-).