The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is kaempferol . It is also related to or classified as flavonol 7-O-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2R,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=NC2=NC(=NC(=C2N1)N)N</smiles> is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It derives from an adenine.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCc1c(O)c(O)cc2oc3c(c(O)cc(O)c3c(=O)c12)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1c(O)c(O)cc2oc3c(c(O)cc(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, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has the role of metabolite . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)C3=CC=CC=C3I</smiles> is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, an organoiodine compound, an organofluorine compound and a synthetic cannabinoid.


The molecule <smiles>[H][C@@]1(COC(O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc(OC)c(OC)c1</smiles> <smiles>[H][C@@]1(COC(O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc(OC)c(OC)c1</smiles> is A lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits histamine release inhibitory activity. It has the role of histamine antagonist . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  . It is also related to or classified as benzodioxoles , cyclic acetal .


The molecule <smiles>C(CCO)CC(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It derives from a valerate. It is a conjugate base of a 5-hydroxypentanoic acid.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CO[C@H](O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1</smiles> <smiles>[H][C@@]1(CO[C@H](O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1</smiles> is A lignan that consists of tetrahydrofuran-2-ol substituted by two 1,3-benzodioxol-5-ylmethyl groups at positions 3 and 4 respectively (the 2S,3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits analgesic, anti-inflammatory, antimicrobial and trypanocidal activities. It has the role of antimicrobial agent . It has the role of analgesic . It has the role of trypanocidal drug . It has the role of histamine antagonist . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as secondary alcohol  . It is also related to or classified as lactol  . It is also related to or classified as benzodioxoles , cyclic acetal .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N</smiles> is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2cc(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2cc(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as dimethoxyflavanone , extended flavonoid , pyranochromane .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O</smiles> is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug and an allergen. It is a conjugate acid of a 2,4-dinitrophenol(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has the role of metabolite . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , extended flavonoid , pyranochromane .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)OC(=O)C(C)C)O</smiles> is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.


The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has the role of metabolite . It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , extended flavonoid , pyranochromane .


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid.


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from  Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has the role of EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as dimethoxyflavanone , monohydroxyflavanone , extended flavonoid , pyranochromane .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[N+](=O)[O-])OC</smiles> is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-).


The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)[O-])O</smiles> <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>C\C=C\C=C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1</smiles> <smiles>C\C=C\C=C\C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1</smiles> is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as cyclic ether , isochromenes , azaphilone .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-4. Its functional parent is ATTO 635-2 . It is also related to or classified as dicarboximide  .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12</smiles> is oxazine-170. It is also related to or classified as organic heterotetracyclic compound , organic perchlorate salt .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with beta-configuration at the anomeric centre of the reducing-end GalNAc residue. It is also related to or classified as beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[18FH]</smiles> is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min.


The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1</smiles> <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1</smiles> is A tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has the role of metabolite . Its functional parent is kaempferol . It is a conjugate acid of (+)-dihydrokaempferol 7-oxoanion . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)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](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>C([C@H]([C@@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)O</smiles> is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-).


The molecule <smiles>O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the  conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)  .


The molecule <smiles>CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N</smiles> <smiles>CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N</smiles> is A substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An  anticonvulsant used to treat seizures associated with epilepsy in adults. It has the role of anticonvulsant . It has the role of potassium channel modulator . Its functional parent is benzene-1,2,4-triamine .  It is also related to or classified as organofluorine compound  . It is also related to or classified as carbamate ester , substituted aniline , secondary amino compound .


The molecule <smiles>C1C(=C2[C@]3(C4=CC=CC=C4N2)[C@H]5[N@@+]1(CCC=C5CC)CC3)C(=O)OC</smiles> <smiles>C1C(=C2[C@]3(C4=CC=CC=C4N2)[C@H]5[N@@+]1(CCC=C5CC)CC3)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is also related to or classified as methyl ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester , monoterpenoid indole alkaloid .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C1C(=O)[C@@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-epi-valiolone 7-phosphate.


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-) . It is also related to or classified as copalyl diphosphate  .


The molecule <smiles>Nc1ccc(cn1)C(O)=O</smiles> <smiles>Nc1ccc(cn1)C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has the role of metabolite . Its functional parent is nicotinic acid . It is also related to or classified as aminonicotinic acid , aminopyridine , aromatic amine .


The molecule <smiles>CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2</smiles> <smiles>CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2</smiles> is (+)-sabinone.  It is also related to or classified as enone  . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C(C)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A branched amino trisaccharide in which two N-acetyl-alpha-neuraminyl residues are linked (2->3) and (2->6) to an N-acetyl-alpha-D-galactosamine residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc and (1->4)-linked to the GlcNAc at the non-reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C1[C@H](NC(=[NH+]1)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of a L-enduracididine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(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)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-mannofuranose that has beta configuration at the anomeric centre. It is also related to or classified as L-mannofuranose  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> is A Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is a conjugate acid of (25S)-Delta(4)-dafachronate . It is also related to or classified as Delta(4)-dafachronic acid  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)[O-]</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.


The molecule <smiles>[O-]C(=O)C1=CC=C2OCOC2=C1</smiles> <smiles>[O-]C(=O)C1=CC=C2OCOC2=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of piperonylic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O</smiles> <smiles>O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has the role of anticoagulant . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as lactam  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as thiophenes , morpholines , oxazolidinone , aromatic amide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)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)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)[C@@H]1N\C(OC1=O)=N/c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@@H](O)[C@@H]1N\C(OC1=O)=N/c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine.  It is also related to or classified as gamma-lactone  . It is also related to or classified as adenosines , oxazolidinone , L-threonine derivative .


The molecule <smiles>C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor.


The molecule <smiles>[H]O[H]</smiles> <smiles>[H]O[H]</smiles> is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has the role of amphiprotic solvent . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of greenhouse gas . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of hydroxide . It is also related to or classified as oxygen hydride , mononuclear parent hydride , inorganic hydroxy compound .


The molecule <smiles>Nc1cncc(c1)C(O)=O</smiles> <smiles>Nc1cncc(c1)C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has the role of metabolite . Its functional parent is nicotinic acid . It is also related to or classified as aminonicotinic acid , aminopyridine , aromatic amine .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C(CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])[C@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic 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)C)C(O[C@@H]([C@H]1O)CO)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)C)C(O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose. It is also related to or classified as trisaccharide .


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is A disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. Its functional parent is alpha-D-galactose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>Nc1ccncc1C(O)=O</smiles> <smiles>Nc1ccncc1C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has the role of metabolite . Its functional parent is nicotinic acid . Its functional parent is 4-aminopyridine . It is also related to or classified as aminonicotinic acid , aminopyridine , aromatic amine .


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has the role of epitope . It is also related to or classified as amino disaccharide , galactosamine oligosaccharide .


The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-).


The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)(O)(=O)=O</smiles> is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid , oligosaccharide sulfate .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is also related to or classified as dTDP-6-deoxy-L-talose(2-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> <smiles>[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is NIR-820 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye .


The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is A Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has the role of Caenorhabditis elegans metabolite . It is a conjugate acid of (25S)-Delta(7)-dafachronate . It is also related to or classified as Delta(7)-dafachronic acid  .


The molecule <smiles>C/C=C\\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C</smiles> is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan.


The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(C)=C</smiles> <smiles>[H][C@@]1(CCC(C)=CC1)C(C)=C</smiles> is an optically active form of limonene having (4S)-configuration. It is also related to or classified as limonene  .


The molecule <smiles>CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> <smiles>CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is A monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as quinolone , monohydroxyquinoline , indanes , secondary amino compound .


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is also related to or classified as cholestanoid , 3-oxo Delta(7)-steroid .


The molecule <smiles>COC1=C(C(=CC=C1)OC)C2=CC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl</smiles> is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is a member of naphthalenes, a dichlorobenzene, a N-acyl-amino acid and a non-proteinogenic amino acid derivative. It contains a 2,6-dichlorobenzoyl group.


The molecule <smiles>CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> <smiles>CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is a conjugate acid of indacaterol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>N[C@@]1([C@H]2C[C@H](CC2OC(=O)CCC(O)=O)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> <smiles>N[C@@]1([C@H]2C[C@H](CC2OC(=O)CCC(O)=O)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> is A dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol. Its functional parent is succinic acid . It is also related to or classified as hemisuccinate , primary amino compound , aromatic ketone , dicarboxylic acid monoester .


The molecule <smiles>CCCC(C(=O)[O-])O</smiles> is the pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has a role as a metabolite. It is a conjugate base of a 2-hydroxypentanoic acid.


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)N=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)C2)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)N=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)C2)C</smiles> is Waikikiamide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(CCC(C)=CC1)C(C)=C</smiles> <smiles>[H][C@]1(CCC(C)=CC1)C(C)=C</smiles> is an optically active form of limonene having (4R)-configuration. It has the role of plant metabolite . It is also related to or classified as limonene  .


The molecule <smiles>OC(=O)\C=C/C(O)=O.CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> <smiles>OC(=O)\C=C/C(O)=O.CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12</smiles> is A maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It is also related to or classified as maleate salt .


The molecule <smiles>[H][C@@]12CC[C@]3(C)CCC[C@@H](C)[C@]3(C1)OC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)CCC[C@@H](C)[C@]3(C1)OC2(C)C</smiles> is A eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , eudesmane sesquiterpenoid .


The molecule <smiles>COC1=C(C=CC(=C1C(=O)[O-])Cl)Cl</smiles> is a member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 It derives from an O-methylsalicylate. It is a conjugate base of a dicamba.


The molecule <smiles>Nc1ncccc1C(O)=O</smiles> <smiles>Nc1ncccc1C(O)=O</smiles> is an aminonicotinic acid in which the amino group is situated at position 2 of the pyridine ring. It has the role of metabolite . Its functional parent is nicotinic acid . It is also related to or classified as aminonicotinic acid , aminopyridine .


The molecule <smiles>[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> <smiles>[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is pinacyanol iodide. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C1C[C@@H]2CC[C@H]1C2</smiles> <smiles>C1C[C@@H]2CC[C@H]1C2</smiles> is A cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is also related to or classified as cyclic hydrocarbon , bridged compound .


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO)OO</smiles> is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.


The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has the role of metabolite . Its functional parent is adipic acid . It is a conjugate acid of O-adipoylcarnitine(1-) . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)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)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> <smiles>N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)C(=O)c1ccccc1</smiles> is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has the role of epitope . It is also related to or classified as primary amino compound , aromatic ketone .


The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)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 two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(CCC(O)=O)C(O)=O</smiles> <smiles>CC(CCC(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has the role of mammalian metabolite . Its functional parent is glutaric acid . It is a conjugate acid of 2-methylglutarate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>CC(C)CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a conjugate acid of (E)-isopentadec-2-enoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, L-tryptophan, L-serine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-serine, a L-tryptophan and a L-tyrosine.


The molecule <smiles>CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC</smiles> <smiles>CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC</smiles> is oxazine-1. It has the role of fluorochrome . It is also related to or classified as organic cation , phenoxazine .


The molecule <smiles>CC(CC(O)=O)CC(O)=O</smiles> <smiles>CC(CC(O)=O)CC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has the role of metabolite . Its functional parent is glutaric acid . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25S)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>CC1C=CC(=O)O1</smiles> is an angelica lactone and a butenolide. It derives from a but-2-en-4-olide. It is a tautomer of an alpha-angelica lactone.


The molecule <smiles>O=O</smiles> <smiles>O=O</smiles> is dioxygen. It has the role of micronutrient . It has the role of nutrient . It has the role of reagent . It has the role of anti-inflammatory drug . It has the role of oxidising agent . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It has the role of food packaging gas . It is also related to or classified as gas molecular entity , elemental molecule , diatomic oxygen .


The molecule <smiles>CCCCCCCCC(C)CCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCC(C)CCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10. Its functional parent is octadecanoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as methyl-branched fatty acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Delta(4)-dafachronate  .


The molecule <smiles>C([C@@H]([C@H](C(=O)CO)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC</smiles> is A phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. Its functional parent is hexadecanoic acid . Its functional parent is tuberculostearic acid . It is also related to or classified as phosphatidylinositol dimannoside .


The molecule <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O</smiles> <smiles>CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O</smiles> is A fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as fenchane monoterpenoid , carbobicyclic compound .


The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=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>CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. Its functional parent is isoheptadecanoic acid . It is a conjugate acid of isoheptadecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O</smiles> is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It is a member of 1-benzothiophenes, a member of phenols, an aromatic ketone and a N-alkylpyrrolidine.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)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</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)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</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=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)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a conjugate acid of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside.


The molecule <smiles>COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is also related to or classified as methyl ester  . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(O)(=O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)(O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)OP(O)(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C(O)=O)O[C@]%12(C(O)=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(O)(=O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)(O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)OP(O)(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C(O)=O)O[C@]%12(C(O)=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> is A lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a conjugate acid of lipid A-core 1-diphosphate(11-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC</smiles> is a phenylpropanoid that is the acetate ester of trans-isoeugenol. It is a phenylpropanoid, a monomethoxybenzene and a member of phenyl acetates. It derives from a trans-isoeugenol.


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O</smiles> is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has the role of inhibitor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . It is a conjugate acid of succinyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(OC2)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](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)C(OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-Xylp . Its functional parent is beta-(1->3)-galactobiose . It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@]12CCC[C@](C)(Oc3cc4C(=O)c5cc(O)cc(O)c5C(=O)c4c(O)c13)O2</smiles> <smiles>[H][C@]12CCC[C@](C)(Oc3cc4C(=O)c5cc(O)cc(O)c5C(=O)c4c(O)c13)O2</smiles> is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer). It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic ketal .


The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N</smiles> is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite.


The molecule <smiles>[H+]</smiles> <smiles>[H+]</smiles> is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic hydrogen  . It is also related to or classified as atomic nucleus  . It is also related to or classified as monovalent inorganic cation .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)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)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-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>CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1</smiles> <smiles>CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1</smiles> is A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydroxyether  . It is also related to or classified as aryl sulfide , triazolopyrimidines , secondary amino compound .


The molecule <smiles>C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , tetrahydroxyanthraquinone .


The molecule <smiles>CCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C</smiles> is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.


The molecule <smiles>N1(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(N)=N)=O)[C@@H](CCC1)C(N2C[C@@H](C[C@H]2C(NCC(N[C@H](C(N[C@H](C(N3CC=4C(C[C@@H]3C(N5[C@@H](C[C@]6([C@@]5(CCCC6)[H])[H])C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=CC=CC4)=O)CO)=O)CC7=CC=CS7)=O)=O)O)=O</smiles> <smiles>N1(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(N)=N)=O)[C@@H](CCC1)C(N2C[C@@H](C[C@H]2C(NCC(N[C@H](C(N[C@H](C(N3CC=4C(C[C@@H]3C(N5[C@@H](C[C@]6([C@@]5(CCCC6)[H])[H])C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=CC=CC4)=O)CO)=O)CC7=CC=CS7)=O)=O)O)=O</smiles> is A ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has the role of beta-adrenergic antagonist . It has the role of peptidomimetic . It has the role of bradykinin receptor antagonist . It is also related to or classified as oligopeptide  .


The molecule <smiles>C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer). It has the role of metabolite . It is a conjugate acid of (1'S,5'S)-5'-hydroxyaverantin(1-) . It is also related to or classified as polyketide  . It is also related to or classified as polyphenol , tetrahydroxyanthraquinone .


The molecule <smiles>C[N+]1(CC[C@H](C1)OC(=O)[C@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide.


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-[(3S,9S,10R)-12-[(2S)-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>OC(=O)c1cc(ccc1O)S(O)(=O)=O</smiles> <smiles>OC(=O)c1cc(ccc1O)S(O)(=O)=O</smiles> is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has the role of metabolite . Its functional parent is phenol . Its functional parent is benzoic acid .   It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , arenesulfonic acid .


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,10R)-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>CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of averantin having S-configuration. It is a conjugate acid of (S)-averantin(1-) . It is also related to or classified as averantin  .


The molecule <smiles>C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate.


The molecule <smiles>Cc1c(O)c(=O)ccn1C</smiles> <smiles>Cc1c(O)c(=O)ccn1C</smiles> is A member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has the role of iron chelator . It has the role of protective agent . It is also related to or classified as 4-pyridones .


The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(C)=O)c1c[nH]cn1)C(N)=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(C)=O)c1c[nH]cn1)C(N)=O</smiles> is A pentapeptide comprised of N(2)-[acetamido(1H-imidazol-4-yl)acetyl]-L-glutamine, L-serine, glycine, L-proline and L-valinamide residues coupled in sequence. It is also related to or classified as pentapeptide .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has a role as a histological dye. It is a conjugate base of an Amido Black 10B (acid form).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. Its functional parent is N-acetyllactosamine . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>Cc1ccc(cc1)C(=O)NCC(O)=O</smiles> <smiles>Cc1ccc(cc1)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has the role of metabolite . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CN(C)C(=O)[C@H]1C[C@@]2(CC[C@H]1CC2)NC(=O)OCc1ccc(cc1)C(O)=O</smiles> <smiles>CN(C)C(=O)[C@H]1C[C@@]2(CC[C@H]1CC2)NC(=O)OCc1ccc(cc1)C(O)=O</smiles> is A carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is also related to or classified as benzoic acids , carbamate ester , dicarboxylic acid monoamide .


The molecule <smiles>C([C@@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-).


The molecule <smiles>CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1</smiles> <smiles>CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1</smiles> is (-)-trans-carveol. It has the role of human metabolite . It is also related to or classified as carveol  .


The molecule <smiles>[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O</smiles> is A fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has the role of guanylate cyclase 2C agonist . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>CC1(C)CC(CO1)c1ccc(OCCCCCC(O)=O)cc1</smiles> <smiles>CC1(C)CC(CO1)c1ccc(OCCCCCC(O)=O)cc1</smiles> is A monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/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 (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-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)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-[[(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-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccccc1[P+](C)([O-])C#CCCC(O)=O</smiles> <smiles>COc1ccccc1[P+](C)([O-])C#CCCC(O)=O</smiles> is A phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is also related to or classified as phosphine oxide  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)OC)O</smiles> is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a branched tetrasaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue to which is also linked (1->6) an alpha-L-fucosyl residue, the whole being linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)O</smiles> <smiles>C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)O</smiles> is A derivative of D-gluconic acid lacking the 2-hydroxy group. It is a conjugate acid of 2-deoxy-D-gluconate . It is also related to or classified as hexonic acid .


The molecule <smiles>OC(=O)CCNC(=O)c1ccc(cc1)C(=O)N1CC2CC=CCC2C1</smiles> <smiles>OC(=O)CCNC(=O)c1ccc(cc1)C(=O)N1CC2CC=CCC2C1</smiles> is A benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. Its functional parent is beta-alanine . Its functional parent is terephthalamide . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F</smiles> is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine.


The molecule <smiles>C1=CC2=C(C=C1)C(CC[NH+]3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C</smiles> <smiles>C1=CC2=C(C=C1)C(CC[NH+]3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a conjugate acid of dehydrosecodine . It is also related to or classified as tertiary ammonium ion  . It is also related to or classified as methyl ester  . It is also related to or classified as alkaloid ester , monoterpenoid indole alkaloid .


The molecule <smiles>C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F</smiles> <smiles>C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F</smiles> is an  enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of tyrosine kinase inhibitor . It has the role of drug metabolite . It has the role of hepatotoxic agent . It has the role of EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as enol  . It is also related to or classified as enamide  . It is also related to or classified as aromatic amide , (trifluoromethyl)benzenes .


The molecule <smiles>[H]C(=O)n1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O</smiles> <smiles>[H]C(=O)n1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O</smiles> is A flavin carrying a formyl group at C-10. Its functional parent is 7,8-dimethylisoalloxazine . It is also related to or classified as flavin  . It is also related to or classified as amide  .


The molecule <smiles>O[As]([O-])[O-]</smiles> is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-).


The molecule <smiles>CSSCC=C</smiles> <smiles>CSSCC=C</smiles> is an  organic disulfide having allyl and methyl as the two organic groups. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as organic disulfide  .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)NCCC(=O)OC(=O)c3ccccc3)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)NCCC(=O)OC(=O)c3ccccc3)O2)c(=O)[nH]c1=O</smiles> is A carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid,. Its functional parent is thymidine . It is also related to or classified as carbamate ester .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is an acetamide and a dipeptide.


The molecule <smiles>O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O</smiles> <smiles>O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O</smiles> is (3S,4R)-3,4-dihydrophenanthrene-3,4-diol. It has the role of mouse metabolite . It is also related to or classified as cis-3,4-dihydrophenanthrene-3,4-diol .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively. It is also related to or classified as alpha-D-Glc-(1->3')-1,2-diacylglycerol  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=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)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-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)Nc1ccc(cc1)N1C(=O)C2[C@H]3CC[C@@](CC3)(NC(=O)OCC(O)=O)C2C1=O</smiles> <smiles>CC(=O)Nc1ccc(cc1)N1C(=O)C2[C@H]3CC[C@@](CC3)(NC(=O)OCC(O)=O)C2C1=O</smiles> is A dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has the role of hapten .   It is also related to or classified as dicarboximide  . It is also related to or classified as acetamides , carbamate ester , bridged compound .


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is a conjugate base of an alpha-D-ribose 5-triphosphate.


The molecule <smiles>CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(N)=O)c(F)c1</smiles> <smiles>CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(N)=O)c(F)c1</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as nitrile  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , thiocarbonyl compound , imidazolidinone , (trifluoromethyl)benzenes .


The molecule <smiles>[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C</smiles> is A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is also related to or classified as delta-cadinene  . It is also related to or classified as cadinene .


The molecule <smiles>C1=CN(C(=O)N=C1N)C2[C@@H]([C@@H](C(=C2F)COP(=O)([O-])[O-])O)O</smiles> is a fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively. It is also related to or classified as alpha-D-Glc-(1->3')-1,2-diacylglycerol  .


The molecule <smiles>NCCOCCNC(=O)c1ccc(cc1)C1CCC(CC1O)c1ccccc1</smiles> <smiles>NCCOCCNC(=O)c1ccc(cc1)C1CCC(CC1O)c1ccccc1</smiles> is A member of the class of  benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. Its functional parent is benzamide .  It is also related to or classified as ether  . It is also related to or classified as benzamides .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a quercetin O-glucoside, a tetrahydroxyflavone and a tetrasaccharide derivative.


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are both cis-vaccenoyl [(11Z)-octadec-11-enoyl]. It is also related to or classified as alpha-D-Glc-(1->3')-1,2-diacylglycerol  .


The molecule <smiles>OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O</smiles> <smiles>OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O</smiles> is A  dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has the role of calcium channel blocker . It has the role of anti-asthmatic drug . It is a conjugate acid of cromoglycate(1-) . It is also related to or classified as chromones , dicarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone.


The molecule <smiles>CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F</smiles> <smiles>CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F</smiles> is A benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as nitrile  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , thiocarbonyl compound , imidazolidinone , (trifluoromethyl)benzenes .


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)CNC</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)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-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]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , (Hex)6,7(HexNAc)2 .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose.


The molecule <smiles>O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl</smiles> <smiles>O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl</smiles> is A hydrate that is the monohydrate form of anhydrous bosutinib. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is an anionic phospholipid that is the conjugate base of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is also related to or classified as 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion  . It is also related to or classified as anionic phospholipid .


The molecule <smiles>C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-methyl-L-glutamic acid.


The molecule <smiles>CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> <smiles>CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> is an ammonium ion obtained by protonation of the tertiary amino group of metoclopramide. It is a conjugate acid of metoclopramide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively. It is also related to or classified as alpha-D-Glc-(1->3')-1,2-diacylglycerol  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. Its functional parent is cyanidin cation . It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O</smiles> is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound.


The molecule <smiles>O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-) . It is also related to or classified as ketoaldonic acid phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3. Its functional parent is cyanidin cation . It is also related to or classified as oxonium betaine .


The molecule <smiles>C1=CC(=CC=C1/C=C/2\\[C@H]([C@@H](C3=C2C=C(C=C3O)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and an antioxidant. It is a polyphenol, a stilbenoid and a member of indanes. It derives from a resveratrol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. Its functional parent is 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose . Its functional parent is vanillic acid . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC(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)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is dianion of 3'-dephospho-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3'-dephospho-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.  Found in Streptococcus pneumoniae. It has the role of Streptococcus pneumoniae metabolite . It is also related to or classified as alpha-D-Glc-(1->3')-1,2-diacylglycerol  .


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