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)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA.


The molecule <smiles>CC1=CC(=O)[C@@H]2[C@@]([C@]1(/C=C/C3=COC=C3)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)N)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N</smiles> is a carbamoylkanamycin that is tobramycin bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a tobramycin. It is a conjugate base of a nebramycin 5'(5+).


The molecule <smiles>[H]C(=NO)C(C)CC</smiles> <smiles>[H]C(=NO)C(C)CC</smiles> is an aldoxime derived from 2-methylbutanal. Its functional parent is 2-methylbutanal . It is also related to or classified as aliphatic aldoxime  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope . It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CC(=O)OCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC(=O)OCC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl</smiles> is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of triazoles, a cyclic ketal, a dichlorobenzene, a conazole fungicide and a triazole fungicide.


The molecule <smiles>Oc1ccc(CC=C)cc1</smiles> <smiles>Oc1ccc(CC=C)cc1</smiles> is A phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4.  It is also related to or classified as phenols  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1</smiles> is 4-carboxy-1-hydroxybutylthiamine diphosphate. It is also related to or classified as thiamine phosphate , 1,3-thiazolium cation .


The molecule <smiles>C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl</smiles> is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene.


The molecule <smiles>CC[C@H](C)[C@H](N(O)O)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H](N(O)O)C([O-])=O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N,N-dihydroxy-alpha-amino-acid anion .


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](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[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](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope . It is also related to or classified as amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is an UDP-N-acetyl-D-galactosamine(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine.


The molecule <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC(O)=O</smiles> <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC(O)=O</smiles> is A member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has the role of human metabolite . It is a conjugate acid of prostaglandin G1(1-) . It is also related to or classified as hydroperoxy monounsaturated fatty acid  . It is also related to or classified as prostaglandins G  . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has a role as an antigen.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a L-fucopyranose and an alpha-D-glucose.


The molecule <smiles>CC(C)C(=C)C/C=C(\\C)/C=O</smiles> is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer).


The molecule <smiles>CC[C@H](C)[C@H](N(O)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N(O)O)C(O)=O</smiles> is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a conjugate acid of N,N-dihydroxy-L-isoleucinate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid , L-isoleucine derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A linear amino trisaccharide that consists of a 6-sulfated N-acetyl-alpha-D-glucosamyl residue flanked by two beta-D-glucuronic acid units connected by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It has the role of mouse metabolite . It is also related to or classified as oligosaccharide sulfate , amino trisaccharide , carbohydrate acid derivative .


The molecule <smiles>CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@H](C)NC(C)C)O</smiles> is an indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). It has a role as a beta-adrenergic antagonist. It is a member of indanes, an aromatic ether, a secondary alcohol and a secondary amino compound.


The molecule <smiles>C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O</smiles> is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has a role as a defoliant, a synthetic auxin and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a trichlorobenzene. It is a conjugate acid of a (2,4,5-trichlorophenoxy)acetate.


The molecule <smiles>[H]OI(=O)(=O)=O</smiles> <smiles>[H]OI(=O)(=O)=O</smiles> is periodic acid. It is a conjugate acid of periodate . It is also related to or classified as iodine oxoacid .


The molecule <smiles>CCOC(=O)C(=O)C1=CC=CC=C1</smiles> is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid.


The molecule <smiles>CC[C@H](C)[C@H](NO)C([O-])=O</smiles> <smiles>CC[C@H](C)[C@H](NO)C([O-])=O</smiles> is A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as hydroxylamines , N-hydroxy-alpha-amino-acid anion .


The molecule <smiles>OC(C([O-])=O)C(=O)CCC([O-])=O</smiles> <smiles>OC(C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is also related to or classified as oligosaccharide sulfate , amino trisaccharide , carbohydrate acid derivative .


The molecule <smiles>[V](=O)(=O)[O-].[Na+].O.O</smiles> <smiles>[V](=O)(=O)[O-].[Na+].O.O</smiles> is A hydrate that is the dihydrate form of sodium metavanadate. It is also related to or classified as hydrate .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N</smiles> is a member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrroles, a nitrile and a dichlorobenzene.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a thiamine(1+) triphosphate.


The molecule <smiles>CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4</smiles> is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of imidazoles, a pyrimidone and a member of benzodioxoles.


The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4</smiles> <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4</smiles> is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has the role of phytotoxin . It is also related to or classified as alkaloid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , organonitrogen heterocyclic compound , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has the role of mouse metabolite . It is also related to or classified as amino disaccharide , oligosaccharide sulfate , carbohydrate acid derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(\\C)/C(=O)O</smiles> is a branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is a branched-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.


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


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of the class of lipid As in which the anomeric phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 1-(2-aminoethyl diphosphate)(3-).


The molecule <smiles>CC[C@H](C)[C@H](NO)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NO)C(O)=O</smiles> is an N-hydroxyamino acid that is derived from L-isoleucine. It is a conjugate acid of N-hydroxy-L-isoleucinate . It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as hydroxy-L-isoleucine , hydroxylamines .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide , carbohydrate acid derivative .


The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4</smiles> is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O</smiles> is the 4-O-feruloyl derivative of D-quinic acid. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. It is a conjugate acid of a 4-O-feruloyl-D-quinate.


The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=CNC2=O)C3=CC=CC=C3</smiles> is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, repectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has a role as an antifungal agent and a fungal metabolite. It is an isoquinolinol and an aromatic ether.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a 2-imino-3-(indol-3-yl)propanoic acid and a 2-iminio-3-(indol-3-yl)propanoate.


The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of a N-benzoyl-D-arginine.


The molecule <smiles>[63Cu]</smiles> is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is A W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central oxo-tungsten group. It is a conjugate acid of oxotungsten-bis(molybdopterin guanine dinucleotide)(4-) . It is also related to or classified as molybdopterin dinucleotide , W-molybdopterin cofactor .


The molecule <smiles>CN1C(=O)C(=C(C=N1)N)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a primary arylamine and an organochlorine compound.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](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](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](N)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](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](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](N)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O</smiles> is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan. It has the role of mouse metabolite . It is also related to or classified as O-glycosyl-L-serine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCCC1C2=CC(=C(C=C2CCN1)O)O)OC)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N</smiles> is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCC\C=C\OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCC\C=C\OC[C@@H](O)CO</smiles> is A 1-n-hexadecen-1-yl analogue of an optically active 1-(alk-1-enyl)glycerol compound. Its functional parent is glycerol . It is also related to or classified as 1-(alk-1-enyl)-sn-glycerol  .


The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone.


The molecule <smiles>C1C2C(O2)OC(O1)C3=CC=C(C=C3)O</smiles> is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide.


The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a conjugate acid of Mo(V)-molybdopterin cytosine dinucleotide(2-) .  It is also related to or classified as molybdopterin cytosine dinucleotide  . It is also related to or classified as molybdenum coordination entity .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\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=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. Its functional parent is (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid . It is a conjugate acid of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a decaprenol phosphate.


The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 18:2 ester. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It derives from a fisetinidol and a gallocatechin.


The molecule <smiles>CC[NH2+][C@@H](C)CC1=CC(=CC=C1)C(F)(F)F.[Cl-]</smiles> is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It contains a (S)-fenfluramine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA.


The molecule <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O</smiles> <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O</smiles> is A 5,6,7,8-tetrahydropterin having a carboxy group at the 6-position. It is also related to or classified as monocarboxylic acid , tetrahydropterin .


The molecule <smiles>Cl.CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12</smiles> <smiles>Cl.CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12</smiles> is A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor. It has the role of antineoplastic agent . It has the role of fibroblast growth factor receptor antagonist . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)N2C(=S)N=C3N2C4=CC=CC=C4S3</smiles> is a triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is a triazolobenzothiazole and a thiocarbonyl compound.


The molecule <smiles>C1=CC=C(C(=C1)CCO)O</smiles> is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate base of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol.


The molecule <smiles>C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]</smiles> is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It contains a pitavastatin(1-).


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate).


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by a hydroxy group at position 22. It has a role as a plant metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tertiary alcohol.


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)\C=C\C[N+](C)(C)C</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)\C=C\C[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. Its functional parent is coenzyme A . Its functional parent is (E)-4-(trimethylammonio)but-2-enoic acid . It is a conjugate acid of (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O</smiles> is A plastoquinone in which the number of isoprene units in the side chain is 9. It is also related to or classified as plastoquinone  .


The molecule <smiles>NC(=NO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N1CCc2ccccc2C1</smiles> <smiles>NC(=NO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N1CCc2ccccc2C1</smiles> is A glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. Its functional parent is debrisoquin . It is also related to or classified as glucosiduronic acid , guanidines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O)O)O)O)O)O</smiles> is a fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units. It has a role as an antineoplastic agent and a bacterial metabolite.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC</smiles> is an alkyldiacylglyceride compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It is also related to or classified as alkyldiacylglyceride  .


The molecule <smiles>C[NH2+]CCCC(=O)C1=CNC(=O)C=C1</smiles> is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine.


The molecule <smiles>[H][C@@]1(N)CONC1=O</smiles> <smiles>[H][C@@]1(N)CONC1=O</smiles> is A 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and  D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has the role of metabolite . It has the role of antitubercular agent . It has the role of antimetabolite . It has the role of antiinfective agent . It has the role of NMDA receptor agonist . It is also related to or classified as 4-amino-1,2-oxazolidin-3-one  . It is also related to or classified as organonitrogen heterocyclic antibiotic , organooxygen heterocyclic antibiotic .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)O</smiles> is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is a member of hydroxyindoles and a heteroaryl hydroxy compound.


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of 3-geranyl-4-hydroxybenzoate(1-) . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(O)(=O)O)O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(O)(=O)O)O</smiles> is A purine ribonucleoside 5'-monophosphate that is the 8-oxo form of GMP. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has a role as an antigen and an epitope.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid.


The molecule <smiles>CC(CC(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)CCCCCC(=O)OC)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O</smiles> is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic hydroxamic acid and a methyl ester.


The molecule <smiles>Cc1cccc(\C=C\C(O)=O)c1</smiles> <smiles>Cc1cccc(\C=C\C(O)=O)c1</smiles> is A cinnamic acid having a methyl substituent at the 3-position on the phenyl ring. It is also related to or classified as cinnamic acids .


The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(OP(O)(=O)O)(=O)O)O</smiles> <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C(NC3=C2N=C(NC3=O)N)=O)COP(OP(O)(=O)O)(=O)O)O</smiles> is A purine ribonucleoside 5'-diphosphate that is the 8-oxo derivative of GDP. Its functional parent is GDP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C=O</smiles> is zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-glutamic 5-semialdehyde.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O</smiles> is the pyranose form of L-fucose. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a L-fucose and a fucopyranose.


The molecule <smiles>C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O</smiles> is a tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has a role as a siderophore and a marine metabolite. It is a tertiary alcohol, a member of pyrrolidin-2-ones, a tricarboxylic acid, a carboxylic ester and a N-acyl hemiaminal. It derives from a citric acid. It is a conjugate acid of a vibrioferrin(3-).


The molecule <smiles>COC1=CC(=O)C(O)=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O</smiles> <smiles>COC1=CC(=O)C(O)=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O</smiles> is A member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of sorgoleone(1-) . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>[I-].CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> <smiles>[I-].CN(C)c1ccc(cc1)\C=C\c1cc[n+](C)cc1</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl substituent at the 4-position. It has the role of fluorochrome . It is also related to or classified as pyridinium salt , organic iodide salt .


The molecule <smiles>C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])C4=CC(=C(C=C4)[O-])C(=O)O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of Chrome fast yellow 8GL (acid form). It is an organosulfonate oxoanion and a monohydroxybenzoate. It is a conjugate base of a Chrome fast yellow 8GL (acid form).


The molecule <smiles>CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl</smiles> is the (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use. It has a role as a sedative and a central nervous system depressant. It is an enantiomer of a (5R)-zopiclone.


The molecule <smiles>OC(=O)\C=C\c1ccc(Cl)cc1</smiles> <smiles>OC(=O)\C=C\c1ccc(Cl)cc1</smiles> is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. Its functional parent is trans-cinnamic acid . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) . 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>C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N</smiles> is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Identified in PMID 29667287 Fig. S17, peak 8. It is a glycosyloxyflavone and a sophoroside. It derives from a myricetin 3-O-beta-D-glucopyranoside. It is a conjugate acid of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-).


The molecule <smiles>C(CCC(=O)O)C/C(=C/C(=O)O)/C(=O)O</smiles> is a tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of a cis-trihomoaconitate(3-).


The molecule <smiles>CCN1C=C/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CC)/C4=CC=CC=C41</smiles> is a cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has a role as a fluorochrome. It is a member of quinolines and a quinolinium ion.


The molecule <smiles>Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a conjugate acid of N-(4-aminobenzoyl)-L-glutamate .  It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , N-acyl-L-alpha-amino acid , substituted aniline .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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 (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite . It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-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=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(C)(C)O)O)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, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and a 2-hydroxyisobutyric acid.


The molecule <smiles>C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]</smiles> is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and a vasodilator agent. It contains a zofenopril(1-).


The molecule <smiles>[Zn++].[O-]S([O-])(=O)=O</smiles> <smiles>[Zn++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate compound having zinc(2+) as the counterion. It has the role of fertilizer . It is also related to or classified as zinc molecular entity , metal sulfate .


The molecule <smiles>C(P(=O)(O)O)P(=O)(O)O</smiles> is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)OP(=O)(O)O</smiles> is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. It derives from a 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-).


The molecule <smiles>C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an organoammonium salt where dicyclohexylammonium is the cation and  alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has the role of hapten . It is also related to or classified as organoammonium salt .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(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>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(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 (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC</smiles> is a pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. It has a role as an antiprotozoal drug, a plant metabolite, an antiviral agent, an emetic, a protein synthesis inhibitor, an antimalarial, an antineoplastic agent, an autophagy inhibitor, an antiinfective agent, an expectorant and an anticoronaviral agent. It is a pyridoisoquinoline and an isoquinoline alkaloid. It derives from a cephaeline. It is a conjugate base of an emetine(2+). It derives from a hydride of an emetan.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCO</smiles> is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite.


The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1</smiles> is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of piperidines and a tertiary amine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyhexacosanoic acid.


The molecule <smiles>CSC#N</smiles> <smiles>CSC#N</smiles> is A member of the class of thiocyanates that is the methyl ester of thiocyanic acid. It is also related to or classified as thiocyanates  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprising six N-acetylglucosaminyl residues linked beta(1->4). It has the role of epitope . It is also related to or classified as amino hexasaccharide .


The molecule <smiles>C[C@H]1C[C@H]([C@]2([C@H]([C@]1(C)[C@H]3C[C@@H]4C=CO[C@@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from Caryopteris divaricata. It has a role as a plant metabolite. It is a furofuran, a diterpenoid, an acetate ester, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>C=1C=CC=C(C1OS(O)(=O)=O)O</smiles> <smiles>C=1C=CC=C(C1OS(O)(=O)=O)O</smiles> is an aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group. It has the role of xenobiotic . Its functional parent is catechol . It is a conjugate acid of pyrocatechol sulfate(1-) . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N</smiles> is a dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). It derives from an aniline.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#10. The conjugate base of ascr#10 and the major species at pH 7.3. It is a conjugate base of an ascr#10.


The molecule <smiles>C[C@@H]1[C@H]2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C</smiles> is a homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.


The molecule <smiles>CCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as hexanoyl. It has a role as a metabolite. It is a conjugate acid of a N-hexanoylglycinate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(16:0/20:4). It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>OC[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>OC[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 laminarabiose having beta-configuration at the reducing end anomeric centre. It is also related to or classified as laminarabiose  .


The molecule <smiles>N[C@@H](CC[C@@H](O)C=O)C(O)=O</smiles> <smiles>N[C@@H](CC[C@@H](O)C=O)C(O)=O</smiles> is hydroxyallysine in which the configuration at the alpha-carbon is L and that at C-5 is R. It is also related to or classified as hydroxyallysine  .


The molecule <smiles>C(CC(=O)O)CSSCCCC(=O)O</smiles> is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid. It derives from a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate.


The molecule <smiles>C1=CN=CC=C1CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is a N-acylglycine and a member of pyridines.


The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O</smiles> is A cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has the role of antimicrobial agent . It is also related to or classified as cephalosporin  . It is also related to or classified as beta-lactam antibiotic allergen .


The molecule <smiles>[O-]C(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as oxalate .


The molecule <smiles>CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F]</smiles> is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is an organofluorine compound, a member of pyridines, an aromatic ether, a (18)F radiopharmaceutical and a substituted aniline.


The molecule <smiles>CC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC</smiles> is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of quinolines, a member of thioureas, an aromatic ether and a member of benzamides.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as alditol 5-phosphate , tetrasaccharide derivative .


The molecule <smiles>NC(CCC(O)C=O)C(O)=O</smiles> <smiles>NC(CCC(O)C=O)C(O)=O</smiles> is an alpha-amino acid, comprised of norleucine hydroxylated at C-5 and with an aldehydic oxygen at C-6. It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC</smiles> is a lignan that is (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been isolated from them stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a (+)-lariciresinol.


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(=O)OP(=O)([O-])[O-]</smiles> is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is a conjugate base of a 4-phospho-L-aspartic acid.


The molecule <smiles>C[C@@H]1C(C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)C</smiles> is a sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. It derives from a ganglioside GM1.


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)O)O)O)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a trisaccharide derivative.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as alditol 5-phosphate , tetrasaccharide derivative .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)O[C@@H]1CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is A linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has the role of epitope . It is also related to or classified as acetamides , amino pentasaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate.


The molecule <smiles>O1C2=C(C(=O)C(OC(=O)/C(/C)=C\C)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(O)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC(=O)/C(/C)=C\C)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(O)=C2OC</smiles> is Flaccidine. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CCOP(=S)(O)OCC</smiles> is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has a role as a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>COC1=C(C=CC(=C1)C(=O)CC(=O)O)O</smiles> is a 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. It is a 3-oxo monocarboxylic acid, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a dihydroferulic acid.


The molecule <smiles>CC(=O)O[C@H](CC/C=C/C1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O</smiles> is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols.


The molecule <smiles>OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> <smiles>OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1</smiles> is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. Its functional parent is succinic acid . It is also related to or classified as monocarboxylic acid , piperidines , dicarboxylic acid monoamide .


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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc  .


The molecule <smiles>C1[C@@H](NC[C@@H](N1)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O</smiles> is a member of the class of piperazines that is piperazine in which the pro-S hydrogens at positions 2 and 5 have each been replaced by a p-hydroxybenzyl group. It is a secondary amino compound, a polyphenol and a member of piperazines. It is a conjugate base of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+).


The molecule <smiles>CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as alditol 5-phosphate , tetrasaccharide derivative .


The molecule <smiles>CC(=C)CCOP(O)(O)=O</smiles> <smiles>CC(=C)CCOP(O)(O)=O</smiles> is A monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. Its functional parent is isopentenyl alcohol . It is a conjugate acid of isopentenyl phosphate(2-) . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0).


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has a role as a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a C24-steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a member of muricholic acids. It is a conjugate acid of a hyocholate.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a beta-D-galactopyranosyl-(1->4)-D-galactopyranose.


The molecule <smiles>C=1C=C(C=CC1OS(O)(=O)=O)O</smiles> <smiles>C=1C=C(C=CC1OS(O)(=O)=O)O</smiles> is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . Its functional parent is hydroquinone . It is a conjugate acid of quinol sulfate(1-) . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate .


The molecule <smiles>COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3</smiles> is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine.


The molecule <smiles>CCC(=O)N(C1CCN(C)CC1)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCN(C)CC1)c1ccccc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. It derives from a glutathione. It is a conjugate acid of a S-(2,4-dinitrophenyl)glutathione(1-).


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](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[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](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has the role of epitope . It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C</smiles> is a steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol. It is a conjugate acid of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate.


The molecule <smiles>C1CC(=NC1)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-pyrroline-2-carboxylic acid and a 1-pyrroline-2-carboxylic acid zwitterion.


The molecule <smiles>C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C</smiles> is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane.


The molecule <smiles>C1=CC=C(C(=C1)/C=C\\C(=O)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid.


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)[O-])O)O)O</smiles> is the ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3. It is a carbohydrate acid anion and an ionic polymer. It is a conjugate base of an alginic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. Its functional parent is C20 sphinganine . It is also related to or classified as sphingoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate.


The molecule <smiles>O(C(CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)C(O)=O)C</smiles> <smiles>O(C(CC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)C(O)=O)C</smiles> is (5Z,9Z)-2-methoxy-hexacosadienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide .


The molecule <smiles>C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O</smiles> is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-).


The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isoheptadecanoic acid. It is a conjugate acid of an isoheptadecanoyl-CoA(4-).


The molecule <smiles>C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]</smiles> is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1</smiles> is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  . It is also related to or classified as piperidines , thiophenes , tertiary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O</smiles> is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone.


The molecule <smiles>C1CC(=O)N[C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-proline derivative and an amino acid amide.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-).


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


The molecule <smiles>COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O</smiles> <smiles>COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O</smiles> is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O</smiles> <smiles>CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O</smiles> is A leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has the role of antifungal agent . It has the role of bacterial metabolite . Its functional parent is tetracosanoic acid . It is also related to or classified as hydroxy polyunsaturated fatty acid , leptomycin .


The molecule <smiles>OC(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> <smiles>OC(=O)C(=O)\C=C1OC(=O)C=C/1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. Its functional parent is pyruvic acid . It is a conjugate acid of 2-oxo-3-(5-oxofuran-2-ylidene)propanoate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as butenolide  .


The molecule <smiles>CCC1=NN=C(S1)N</smiles> is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCC(=O)O)CCC3=CC=CC=C3</smiles> is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. It is a member of piperidines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a succinic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. Its functional parent is ribostamycin . It is also related to or classified as amino cyclitol glycoside , glycoside phosphate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope. It is a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp and a mannotriose.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)C</smiles> is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants.


The molecule <smiles>CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)[O-])[O-])(C)C)C</smiles> is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)CO)O)O</smiles> is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC</smiles> <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC</smiles> is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-xylofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has the role of antimicrobial agent . Its functional parent is neamine . It is also related to or classified as butirosin .


The molecule <smiles>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)CC(=O)OC)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid and a methyl ester.


The molecule <smiles>C1=CC=C(C=C1)C2(CC2)\N=C(\C=3C=4C=CC(=CC4N=C(C=5C=CC=C(C5)C(F)(F)F)C3CN6CCC(CC6)N7CCCCC7)Br)/O</smiles> <smiles>C1=CC=C(C=C1)C2(CC2)\N=C(\C=3C=4C=CC(=CC4N=C(C=5C=CC=C(C5)C(F)(F)F)C3CN6CCC(CC6)N7CCCCC7)Br)/O</smiles> is GSK2193874. It has the role of antagonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N/C=C/S[C@H](C2C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)NC(=O)[C@@H]3CS[C@H]([C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]6[C@@H](SC[C@@H](C(=O)N6)N)C)C)C)C(=O)N1)CCC(=O)O)C</smiles> is a type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type B lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has the role of antimicrobial agent . Its functional parent is neamine . It is also related to or classified as butirosin .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is a conjugate base of an oscr#33-CoA.


The molecule <smiles>C1C=C[C@H]2[C@@H]1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4</smiles> is a diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has a role as a cis-Golgi ArfGEF GBF inhibitor. It contains a cis-golgicide A and a trans-golgicide A.


The molecule <smiles>CC(=CCC1=C2C(=CC(=C1)C(=O)O)[C@@H]([C@H](O2)C(C)(C)O)O)C</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has a role as a metabolite and an antineoplastic agent. It is a member of 1-benzofurans, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1</smiles> <smiles>CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic . It has the role of sedative . It has the role of mu-opioid receptor agonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as piperidines .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(O)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(O)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has the role of antimicrobial agent . Its functional parent is neamine . It is also related to or classified as butirosin .


The molecule <smiles>C([C@@H](C(=O)[O-])N=C(N)N)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid. It is a dicarboxylic acid dianion and a member of guanidines. It derives from a L-aspartate(2-). It is a conjugate base of a N-amidino-L-aspartic acid.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)CO</smiles> is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a dimethoxybenzene, a member of phenols, an aromatic ketone, a primary alcohol and a primary alpha-hydroxy ketone.


The molecule <smiles>C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is a conjugate acid of gamma-Glu-Ala(1-) . It is also related to or classified as gamma-glutamylalanine  .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a cyclic ketone, a sesquiterpene lactone, a gamma-lactone and an organic heterotricyclic compound.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is also related to or classified as N-palmitoyl-sphingoid base  . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC</smiles> is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has a role as a plant metabolite.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from oleic acid. It has a role as a human blood serum metabolite, an apoptosis inducer and an antineoplastic agent. It derives from an oleic acid. It is a conjugate acid of a N-oleoyltaurine(1-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has the role of hapten . Its functional parent is ribitol . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC</smiles> is a benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a secondary amino compound and a benzoate ester. It derives from an onosmin A.


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=COC(=C8)[O-])O)C)C)C)C)O)O</smiles> is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is a conjugate base of a digitoxin.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]12C</smiles> <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)[O-])C</smiles> is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.