The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is D-galactopyranose . It is also related to or classified as N-acyl-hexosamine  . It is also related to or classified as acetamides , amino disaccharide .


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


The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(COC(C)=O)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has the role of mycotoxin . It has the role of epitope . Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


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


The molecule <smiles>C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C</smiles> is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, an organic heterotetracyclic compound, a withanolide, a cholestanoid and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>CCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCC(O)=O</smiles> is A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has the role of antifungal agent . It has the role of human metabolite . It is a conjugate acid of undecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has the role of plant metabolite . It has the role of food antioxidant . It has the role of algal metabolite . It is also related to or classified as tocopherol  . It is also related to or classified as vitamin E .


The molecule <smiles>O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O</smiles> is 2-dehydro-3-deoxy-D-glucaric acid. Its functional parent is D-glucaric acid . It is a conjugate acid of 2-dehydro-3-deoxy-D-glucarate(2-) . It is also related to or classified as glucaric acid derivative .


The molecule <smiles>CCC(C)(C)C(C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-2 agent and an anti-HIV-1 agent. It contains a halistanol sulfate F(3-).


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CCC2</smiles> is Cyclo(D-Arg-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)CCC(=O)[O-]</smiles> is a member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has a role as a plant metabolite. It is a conjugate base of a 4-oxopentanoic acid.


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


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.


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


The molecule <smiles>CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCC</smiles> is A straight-chain alkane with 11 carbon atoms. It is also related to or classified as alkane  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CC3=C(NC4=C3C=CC=C4)C5=C6NC=C(C6=CC=C5)C[C@@H]7NC(=O)[C@@H](CC8=CC=CC=C8)NC7=O</smiles> <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC2=CC=CC=C2)CC3=C(NC4=C3C=CC=C4)C5=C6NC=C(C6=CC=C5)C[C@@H]7NC(=O)[C@@H](CC8=CC=CC=C8)NC7=O</smiles> is Luchunazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H+].C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid dianion. It is a conjugate base of an isocitrate(1-). It is a conjugate acid of an isocitrate(3-).


The molecule <smiles>OCc1ccccc1</smiles> <smiles>OCc1ccccc1</smiles> is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has the role of antioxidant . It has the role of metabolite . It has the role of solvent . It has the role of fragrance . It is also related to or classified as benzyl alcohols .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin X.


The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1</smiles> <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1OC(C)=O)[C@]21CO1</smiles> is A trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-3. A skin and eye irritant, along with its 15-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has the role of mycotoxin . It has the role of epitope . Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .


The molecule <smiles>CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a lauroyl-CoA and a (S)-3-hydroxylauric acid. It is a conjugate acid of a (S)-3-hydroxylauroyl-CoA(4-).


The molecule <smiles>C(Nc1ncnc2nc[nH]c12)c1ccco1</smiles> <smiles>C(Nc1ncnc2nc[nH]c12)c1ccco1</smiles> is A member of the class of 6-aminopurines that is  adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has the role of geroprotector . It has the role of cytokinin . It is also related to or classified as 6-aminopurines  . It is also related to or classified as furans .


The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC</smiles> is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'


The molecule <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> <smiles>Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl</smiles> is gamma-hexachlorocyclohexane. It has the role of fungicide . It has the role of antibacterial agent . It has the role of agrochemical . It has the role of rodenticide . It has the role of pediculicide . It has the role of ectoparasiticide . It has the role of GABA-gated chloride channel antagonist . It has the role of persistent organic pollutant .  It is also related to or classified as hexachlorocyclohexane  . It is also related to or classified as cyclodiene organochlorine insecticide .


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


The molecule <smiles>CC(=O)CC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a hydroxyversicolorone.


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


The molecule <smiles>C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is L-gamma-glutamyl-D-alanine. It is a conjugate acid of L-gamma-glutamyl-D-alaninate(1-) . It is also related to or classified as gamma-glutamylalanine  .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C</smiles> is a 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. It derives from a 14-demethyllanosterol.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[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)O)O)O)O</smiles> is a galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactotriose and a partially-defined glycan.


The molecule <smiles>C(CCCCCCCCCCN1C(CCC1)=O)C</smiles> <smiles>C(CCCCCCCCCCN1C(CCC1)=O)C</smiles> is pyrrolidin-2-one substituted at nitrogen by an n-dodecyl group. It has the role of epitope . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of an acetoacetic acid.


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It is also related to or classified as glucotriose .


The molecule <smiles>O=C1C=C(OC)C(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> <smiles>O=C1C=C(OC)C(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> is Phomaligadione A.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>C(=C/C(=O)O)\\C(=O)/C=C/[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. 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](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C=O)N)C(=O)[O-]</smiles> is an L-alpha-amino-acid anion that is the conjugate base of grixazone A, obtained by deprotonation of the carboxy group. It is a conjugate base of a grixazone A.


The molecule <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> is A para-terphenyl that consists of benzene attached to two phenyl units at positions 1 and 4 respectively. It is also related to or classified as para-terphenyl .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-).


The molecule <smiles>C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2)O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. It is a tautomer of a L-dihydroanticapsin.


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


The molecule <smiles>CC1=C[C@H]2[C@H](C[C@@H]1OO2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.


The molecule <smiles>N[C@@H](CC(O)CNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CC(O)CNC(N)=N)C(O)=O</smiles> is gamma-hydroxy-L-arginine.  It is also related to or classified as gamma-hydroxyarginine  . It is also related to or classified as hydroxy-L-arginine , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of f Centaurea austro-anatolica. It has a role as a plant metabolite. It derives from a hydride of a tricosane.


The molecule <smiles>Nc1cccc(O)c1</smiles> <smiles>Nc1cccc(O)c1</smiles> is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group. It is also related to or classified as aminophenol  .


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3</smiles> is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.


The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 2-dehydro-3-deoxy-D-gluconate . It is also related to or classified as ketoaldonic acid , hexonic acid .


The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O</smiles> is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as a microtubule-destabilising agent, an EC 2.7.11.21 (polo kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a conjugate acid of a rigosertib(1-).


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


The molecule <smiles>CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is a benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'. It is a benzyltetrahydroisoquinoline, a benzylisoquinoline alkaloid, a member of phenols and an aromatic ether. It derives from a norlaudanosoline. It is a conjugate base of a laudanine(1+).


The molecule <smiles>CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1</smiles> <smiles>CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1</smiles> is A pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has the role of fluorochrome . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCC/C=C\\C=C/1\\[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a linoleate. It is a conjugate base of a (9S),10-epoxy-(10,12Z)-octadecadienoic acid.


The molecule <smiles>Cc1cccc(c1)C([O-])=O</smiles> <smiles>Cc1cccc(c1)C([O-])=O</smiles> is A toluate that is the conjugate base of m-toluic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as toluate .


The molecule <smiles>Cc1cccc(C)c1</smiles> <smiles>Cc1cccc(C)c1</smiles> is A xylene carrying methyl groups at positions 1 and 3. It is also related to or classified as xylene  .


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from oleic acid. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of human blood serum metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a lignan, a dicarboxylic acid, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CC(2-). It is an enantiomer of a (+)-DCA-CC.


The molecule <smiles>CC(N)=O</smiles> <smiles>CC(N)=O</smiles> is A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylammonia  . It is also related to or classified as acetamides .


The molecule <smiles>C(CCN)CC(CCCN)CN</smiles> is a primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5.


The molecule <smiles>N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has the role of human metabolite . It is a conjugate acid of meso-2,6-diaminopimelate(2-) . It is also related to or classified as 2,6-diaminopimelic acid  .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NAD. It is a conjugate acid of a NADH(2-).


The molecule <smiles>CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of a pentylglucosinolate.


The molecule <smiles>O[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is A 2,3-dihydroxybutanedioic acid that has meso configuration. It is a conjugate acid of meso-tartrate(1-) . It is also related to or classified as 2,3-dihydroxybutanedioic acid  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@H](O)[C@@H](CO)O)[H])NC(C)=O)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O)NC(C)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@H](O)[C@@H](CO)O)[H])NC(C)=O)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O)NC(C)=O</smiles> is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is also related to or classified as beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)O)C(=C)C(=O)O2</smiles> is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2S)-2-methylacyl-CoA(4-)  .


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)[NH3+]</smiles> is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is N-tricosanoyltaurine(1-). Its functional parent is tricosanoate . It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=O)O</smiles> is a member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is a member of pyrazoles, a dichlorobenzene and a dicarboxylic acid.


The molecule <smiles>Nc1ccccc1C(O)=O</smiles> <smiles>Nc1ccccc1C(O)=O</smiles> is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of anthranilate . It is also related to or classified as aminobenzoic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)COS(=O)(=O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>[O+]c1ccccc1</smiles> <smiles>[O+]c1ccccc1</smiles> is phenoxenium. Its functional parent is phenol . It is also related to or classified as organic cation .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an  inositol that is cyclohexane-1,2,3,4,5,6-hexol having a (1R,2R,3r,4R,5S,6r)-configuration. It has the role of human urinary metabolite . It is also related to or classified as inositol  .


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate(1-) obtained by deprotonation of the sulfo group of N-docosanoyltaurine; major species at pH 7.3. Its functional parent is behenate . It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a secondary alcohol, a trisaccharide derivative, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.


The molecule <smiles>OC[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(O)=O</smiles> is D-arabinonic acid. It is a conjugate acid of D-arabinonate . It is also related to or classified as arabinonic acid .


The molecule <smiles>O([C@@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-D-Glcp-(1->4)-alpha-D-Galp . Its functional parent is alpha-D-Glcp-(1->3)-alpha-D-Galp . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O</smiles> is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a delavirdine.


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


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a trisaccharide.


The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-D-galactopyranose . Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp . It is also related to or classified as galactotriose .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C</smiles> is an alpha-amino acid ester that is the methyl ester of S-[(2E,6E)-farnesyl]-L-cysteine. It is a L-cysteine derivative and an alpha-amino acid ester. It derives from a S-[(2E,6E)-farnesyl]-L-cysteine.


The molecule <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is 1D-myo-inositol 4-phosphate. It has the role of mouse metabolite . It has the role of algal metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 4-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and an aldehyde. It derives from a 7-deoxyloganetic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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 (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration. It has the role of compatible osmolytes . It has the role of nutrient . It has the role of EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as inositol  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl It is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-).


The molecule <smiles>OC[C@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@H](O)CC(=O)C(O)=O</smiles> is 2-dehydro-3-deoxy-L-arabinonic acid. Its functional parent is L-arabinonic acid . It is a conjugate acid of 2-dehydro-3-deoxy-L-arabinonate .   It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as ketoaldonic acid , pentonic acid .


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 erucic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an erucic acid. It is a conjugate acid of an erucoyl-CoA(4-).


The molecule <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)OC(=O)C)OC(=O)C)C2=O)=O)CO</smiles> <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)OC(=O)C)OC(=O)C)C2=O)=O)CO</smiles> is TAN-1496 C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has the role of cofactor . It has the role of antineoplastic agent . It has the role of iron chelator . It has the role of signalling molecule . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of myo-inositol hexakisphosphate(12-) . It is also related to or classified as myo-inositol hexakisphosphates .


The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O</smiles> is a cinchona alkaloid. It derives from a quinine and a quinine(1+). It is a conjugate base of a 3-hydroxyquininium.


The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> is 5,7,8-Trihydroxy-4'-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C</smiles> is a steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a steroid sulfide. It derives from a progesterone.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-)  .


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


The molecule <smiles>CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a medium-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3,5,7-trioxododecanoyl-CoA(4-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has a role as an estrogen and a human metabolite. It is a 3-hydroxy steroid and a 17-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)O)O</smiles> is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate.


The molecule <smiles>C(CCCCCCC)CCO</smiles> <smiles>C(CCCCCCC)CCO</smiles> is A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has the role of metabolite . It has the role of pheromone . It has the role of protic solvent . It is also related to or classified as primary alcohol  . It is also related to or classified as decanol .


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]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.


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


The molecule <smiles>COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a naphthalenesulfonic acid, a member of naphthols, a bis(azo) compound, a member of azobenzenes, a member of ureas and an aromatic ether. It is a conjugate acid of a benzo scarlet 4BNS(3-).


The molecule <smiles>[H]C(=O)NC</smiles> <smiles>[H]C(=O)NC</smiles> is A member of the class of formamides  having a N-methyl substituent. Its functional parent is formamide . It is also related to or classified as formamides .


The molecule <smiles>O=C(NC(O)(C)C)C1C2(C(C3C(C4(C(N=C(O)C=C4)CC3)C)CC2)CC1)C</smiles> <smiles>O=C(NC(O)(C)C)C1C2(C(C3C(C4(C(N=C(O)C=C4)CC3)C)CC2)CC1)C</smiles> is A metabolite of finasteride. It has the role of drug metabolite . It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>Cc1ccccc1O</smiles> <smiles>Cc1ccccc1O</smiles> is A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has the role of human xenobiotic metabolite . It is also related to or classified as cresol  .


The molecule <smiles>COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O</smiles> is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3r,4R,5S,6r-stereoisomer). It has a role as a plant metabolite.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O</smiles> is L-gamma-glutamyl-L-cysteinyl-beta-alanine. It is a conjugate acid of L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-) . It is also related to or classified as gamma-glutamylcysteine .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O</smiles> is 6-phospho-2-dehydro-3-deoxy-D-galactonic acid. It has the role of Escherichia coli metabolite . Its functional parent is D-galactonic acid . It is a conjugate acid of 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>CC(C)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having isovaleryl as the acyl substituent. It has a role as a signalling molecule and a metabolite.


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


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-alpha-D-fucofuranose; major species at pH 7.3. It is a conjugate base of a dTDP-alpha-D-fucofuranose.


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively.


The molecule <smiles>CCCCCC</smiles> <smiles>CCCCCC</smiles> is an unbranched alkane containing six carbon atoms. It has the role of non-polar solvent . It has the role of neurotoxin .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>Cc1ccccc1C</smiles> <smiles>Cc1ccccc1C</smiles> is A xylene substituted by methyl groups at positions 1 and 2. It is also related to or classified as xylene  .


The molecule <smiles>C[C@]12CCC(=O)C(C1CC[C@@]3(C2C[C@]4(C(=C)[C@@]3(C(=O)[C@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum. It has a role as a metabolite, an antibacterial agent and a Penicillium metabolite. It is a meroterpenoid, a carbopolycyclic compound, a cyclic terpene ketone, a carboxylic ester, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of gamma-linolenate . It is also related to or classified as linolenic acid , omega-6 fatty acid .


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


The molecule <smiles>CC(C1=CC(=C(C=C1)O)OC)O</smiles> is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively. It is a member of phenols, a member of methoxybenzenes and a member of benzyl alcohols.


The molecule <smiles>C1=CC=C(C=C1)C(C(=O)O)N</smiles> is an amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine. It has a role as a human metabolite.


The molecule <smiles>CCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCC(O)=O</smiles> is A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has the role of antifeedant . It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of nonanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.


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


The molecule <smiles>CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>C[C@]12CC[C@H]3[C@]([C@@H]1CC4=C(O2)C=CC(=C4)C(=O)OC)(C[C@H]([C@@H]5[C@@]3([C@@H](CCC5(C)C)O)C)O)C</smiles> is a diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, a diol, a secondary alcohol, a polycyclic ether, an oxacycle, an organic heteropentacyclic compound and a methyl ester.


The molecule <smiles>Cc1ccccc1C(O)=O</smiles> <smiles>Cc1ccccc1C(O)=O</smiles> is A methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has the role of xenobiotic metabolite . It is a conjugate acid of o-toluate . It is also related to or classified as methylbenzoic acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. 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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)NC(=O)C)O)O)O)O</smiles> is a linear amino pentasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, betaD-galactose and N-acetyl-beta-D-glucosamine units connected via sequential (1->3), (1->3), (1->4) and (1->4) linkages. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has the role of mouse metabolite . Its functional parent is gamma-linolenic acid . It is a conjugate acid of gamma-linolenoyl-CoA(4-) . It is also related to or classified as octadecatrienoyl-CoA  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)CCC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CCC(C=C7CC[C@]6([C@@]5(CC4)[H])[H])=O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-)  .


The molecule <smiles>C1=CC(=C(C=C1CCN)O)O</smiles> is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O</smiles> is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.


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


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


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\\C/C=C\\C/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 stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.


The molecule <smiles>O=C/1N2C(O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C(O)CC2</smiles> <smiles>O=C/1N2C(O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)C(O)CC2</smiles> is Brevianamide U. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@](CC3=C[C@@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C=C3)([C@H](C)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)=O</smiles> <smiles>[H][C@@]12CC[C@](CC3=C[C@@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C=C3)([C@H](C)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)=O</smiles> is A triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has the role of metabolite . It has the role of HIV protease inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as monocarboxylic acid , methyl ketone .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-]</smiles> is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac.


The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite . It is also related to or classified as diol  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O</smiles> <smiles>O[C@@H](C/C=C\CCCCC)/C=C/C=C\C/C=C\CCCC(=O)NCCCC(O)=O</smiles> is 12-HETE-GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCO</smiles> is a nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O</smiles> is A member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from   Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as benzophenones , polyphenol .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@@](C)(O)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C\C(C)=C\CC[C@@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)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)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O)O</smiles> is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCC(C)CCCCC(C)CCCC(C)CCCC(C)C</smiles> is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 15. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.


The molecule <smiles>[H][C@]12C[C@H](C)[C@@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1([H])[C@H](CO)C(=O)O2</smiles> <smiles>[H][C@]12C[C@H](C)[C@@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1([H])[C@H](CO)C(=O)O2</smiles> is A iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has the role of metabolite . It has the role of nerve growth factor stimulator . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as cinnamate ester , iridoid monoterpenoid , monoterpene glycoside .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@](O)(C(C)C)\C=C\1)=C2</smiles> <smiles>CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@](O)(C(C)C)\C=C\1)=C2</smiles> is A  cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has the role of metabolite . It is also related to or classified as ether  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2</smiles> is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines and a tertiary amine.


The molecule <smiles>N(=O)S</smiles> is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity.


The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@]4(C)[C@H](OC(C)=O)C=CC(C)(C)[C@@]4([H])C[C@H](OC(C)=O)[C@]33O[C@]3([H])C1=C(C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])[C@]4(C)[C@H](OC(C)=O)C=CC(C)(C)[C@@]4([H])C[C@H](OC(C)=O)[C@]33O[C@]3([H])C1=C(C)C(=O)O2</smiles> is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as epoxide  .  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 abietane diterpenoid , organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C(CC(=O)NO)[C@@H](C(=O)O)N</smiles> is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is a glutamic acid derivative and a hydroxamic acid. It derives from a L-glutamic acid. It is a tautomer of a glutamine hydroxamate zwitterion.


The molecule <smiles>CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@@H](\C=C\1)C(C)C)=C2</smiles> <smiles>CO[C@]1(C)CC\C=C(C)\C[C@H]2OC(=O)C(CC[C@@H](\C=C\1)C(C)C)=C2</smiles> is A  cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite . It is also related to or classified as ether  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC</smiles> is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of piperidines and a member of benzamides.


The molecule <smiles>[H][C@@]12C[C@]3([H])[C@]4(CC[C@]5([H])C(C)(C)C=C[C@@H](OC(C)=O)[C@@]35C)O[C@]4([H])C1=C(C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@]3([H])[C@]4(CC[C@]5([H])C(C)(C)C=C[C@@H](OC(C)=O)[C@@]35C)O[C@]4([H])C1=C(C)C(=O)O2</smiles> is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by a 1beta-acetoxy group and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as epoxide  .  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 abietane diterpenoid , organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)=CCOc1c(C)cc2oc3c(CC4OC4(C)C)ccc(O)c3c(=O)c2c1CO</smiles> <smiles>CC(C)=CCOc1c(C)cc2oc3c(CC4OC4(C)C)ccc(O)c3c(=O)c2c1CO</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a (3,3-dimethyoxiran-2-yl)methyl group at position 5, a hydroxy group at position 8, a hydroxymethyl group at position 1, a methyl group at position 3 and a prenyloxy group at position 2. It has been isolated from Aspergillus. It has the role of Aspergillus metabolite . It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as xanthones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxyoctacosanoate. It is a conjugate base of a (R)-2-hydroxyoctacosanoic acid.


The molecule <smiles>C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.


The molecule <smiles>[H][C@@]12C[C@@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]1(C)C=CC(=O)C2(C)C</smiles> <smiles>[H][C@@]12C[C@@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]1(C)C=CC(=O)C2(C)C</smiles> is A pentacyclic triterpenoid natural product found  particularly in Azadirachta indica and Cedrela odorata. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Hsp90 inhibitor . It has the role of plant metabolite .  It is also related to or classified as lactone  .  It is also related to or classified as epoxide  .   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 furans , pentacyclic triterpenoid , organic heteropentacyclic compound , limonoid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. Its functional parent is D-glucuronic acid . It is a conjugate acid of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>[H][C@]12NC(=O)[C@]3(Oc4cc(O)c(Cl)cc4[C@]3([H])SS1)N(OC)C2=O</smiles> <smiles>[H][C@]12NC(=O)[C@]3(Oc4cc(O)c(Cl)cc4[C@]3([H])SS1)N(OC)C2=O</smiles> is Aspirochlorine. It has the role of Aspergillus metabolite . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,11Z)-octadecadienoyl-CoA(4-).


The molecule <smiles>CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a docosanoid anion. It is a conjugate base of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid.


The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C</smiles> <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as oxo monocarboxylic acid , bridged compound , cyclic ether , cyclic ketone , organic heteroheptacyclic compound .


The molecule <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)C(=O)[C@H](O)[C@H](O1)C([O-])=O</smiles> <smiles>[C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)C(=O)[C@H](O)[C@H](O1)C([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 also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC(C)=CCc1ccc2OC3C(COc4c(C)cc(O)c(C(=O)c2c1O)c34)C(C)(C)O</smiles> <smiles>CC(C)=CCc1ccc2OC3C(COc4c(C)cc(O)c(C(=O)c2c1O)c34)C(C)(C)O</smiles> is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits  inhibitory activity against hepatitis C protease. It has the role of hepatitis C protease inhibitor . It has the role of Aspergillus metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO</smiles> is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as organic radical anion .


The molecule <smiles>C[Se+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has a role as a mouse metabolite. It is a member of adenosines, a member of selenomethionines and an organic cation. It is a tautomer of a L-adenosylselenomethionine zwitterion.


The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C</smiles> <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as oxo monocarboxylic acid , bridged compound , cyclic ether , cyclic ketone , organic heteroheptacyclic compound .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(O)ccc(CC=C(C)C)c3OC(O)c12</smiles> <smiles>CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(O)ccc(CC=C(C)C)c3OC(O)c12</smiles> is A  dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of Aspergillus metabolite .  It is also related to or classified as lactol  . It is also related to or classified as polyphenol , dibenzooxepine , cyclic ketone .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC=C(N3)C4=CNC5=C4C=CC(=C5)Br</smiles> is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.


The molecule <smiles>CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)/C=C/C=C/C=C/C(CC)O)O)O)O)O</smiles> is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.


The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1=C2)c(O)c-1c(OC(C)(C)c2ccc(C)cc-12)c3C(C)(C)C=C</smiles> <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1=C2)c(O)c-1c(OC(C)(C)c2ccc(C)cc-12)c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as oxo monocarboxylic acid , bridged compound , cyclic ether , cyclic ketone , organic heteroheptacyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCN)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is a tetrasaccharide derivative and a glycoside.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO</smiles> is Ganodermanontriol. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)CCO</smiles> is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4.


The molecule <smiles>CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O</smiles> is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It is a member of benzamides, a member of phenols, an aryl sulfide, a secondary alcohol, a tertiary amino compound and an organic heterobicyclic compound. It is a conjugate base of a nelfinavir(1+).


The molecule <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1C2C=C(C)CCC2C(C)(C)Oc1c3C(C)(C)C=C</smiles> <smiles>[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1C2C=C(C)CCC2C(C)(C)Oc1c3C(C)(C)C=C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as oxo monocarboxylic acid , bridged compound , cyclic ether , cyclic ketone , organic heteroheptacyclic compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OC(=O)c1cccc2nc3ccccc3nc12</smiles> <smiles>OC(=O)c1cccc2nc3ccccc3nc12</smiles> is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is a conjugate acid of phenazine-1-carboxylate . It is also related to or classified as monocarboxylic acid , aromatic carboxylic acid , phenazines .


The molecule <smiles>COc1ccc(C[C@@H]2N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)[C@@H](C)OC2=O)C(C)C)C(C)C)cc1</smiles> <smiles>COc1ccc(C[C@@H]2N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)[C@@H](C)OC2=O)C(C)C)C(C)C)cc1</smiles> is Nordidemnin B. It has the role of metabolite . It is also related to or classified as didemnin .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).


The molecule <smiles>COc1c(O)cc(c2oc3c(O)ccc(O)c3c(=O)c12)C(C)(C)C=C</smiles> <smiles>COc1c(O)cc(c2oc3c(O)ccc(O)c3c(=O)c12)C(C)(C)C=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>[O-]C(=O)c1cccc2nc3ccccc3nc12</smiles> <smiles>[O-]C(=O)c1cccc2nc3ccccc3nc12</smiles> is A monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[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</smiles> <smiles>CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[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</smiles> is Didemnin B. It has the role of metabolite . It is also related to or classified as didemnin .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C</smiles> is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.


The molecule <smiles>CC(C)(C=C)c1cc(O)c2oc3c4occc4ccc3c(=O)c2c1O</smiles> <smiles>CC(C)(C=C)c1cc(O)c2oc3c4occc4ccc3c(=O)c2c1O</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>C[C@@H]1O[C@@H]1P([O-])([O-])=O</smiles> <smiles>C[C@@H]1O[C@@H]1P([O-])([O-])=O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is also related to or classified as organophosphonate(2-)  .


The molecule <smiles>COC1=CC(=CC(=C1OC)O)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4</smiles> is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin.


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF</smiles> is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has the role of radiopharmaceutical . It has the role of radioactive imaging agent . Its functional parent is ecgonine . It is also related to or classified as methyl ester  . It is also related to or classified as organofluorine compound  . It is also related to or classified as azabicycloalkane .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a (Kdo)2-lipid A (E. coli). It is a conjugate acid of a phosphoethanolamine-Kdo2-lipid A(6-).


The molecule <smiles>COC(C)(C)c1cc2ccc3c(oc4c(O)cc(c(O)c4c3=O)C(C)(C)C=C)c2o1</smiles> <smiles>COC(C)(C)c1cc2ccc3c(oc4c(O)cc(c(O)c4c3=O)C(C)(C)C=C)c2o1</smiles> is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. Its functional parent is D-glucuronic acid . It is a conjugate acid of UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1</smiles> is A benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has the role of antihypertensive agent . It has the role of angiotensin receptor antagonist . It is also related to or classified as aromatic ether , benzimidazolecarboxylic acid , 1,2,4-oxadiazole .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has a role as a marine metabolite. It is a carotenol and a diol.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE.


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC1OC1(C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC1OC1(C)CO</smiles> is A tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has the role of metabolite . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as primary alcohol  .  It is also related to or classified as epoxide  . It is also related to or classified as diketone  . It is also related to or classified as tetracyclic triterpenoid .