The molecule <smiles>C1CN[C@H]([C@H]1O)C(=O)O</smiles> is a D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxyproline and a D-proline derivative. It is a tautomer of a cis-3-hydroxy-D-proline zwitterion.


The molecule <smiles>CC(=O)N[C@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acetylglutamine that has D-configuration. It is a N-acetyl-D-amino acid and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-D-glutaminate. It is an enantiomer of a N-acetyl-L-glutamine.


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


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O</smiles> is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has the role of human metabolite . It is also related to or classified as angiotensin II .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1Oc2cc(CCCO)ccc2O[C@H]1CO</smiles> <smiles>COc1cc(ccc1O)[C@@H]1Oc2cc(CCCO)ccc2O[C@H]1CO</smiles> is A  neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as neolignan , triol , oxacycle .


The molecule <smiles>CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor, an agrochemical, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agent. It is a pyrazole insecticide, an aromatic amide, an aromatic ether and an organochlorine compound.


The molecule <smiles>C[NH+]1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4</smiles> is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of a scopolamine.


The molecule <smiles>CN[C@@H](C(C)C)C(O)=O</smiles> <smiles>CN[C@@H](C(C)C)C(O)=O</smiles> is an optically active form of N-methylvaline having L-configuration.  It is also related to or classified as N-methylvaline  . It is also related to or classified as N-methyl-L-alpha-amino acid .


The molecule <smiles>CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> <smiles>CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(O)c2)ccc1O</smiles> <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(O)c2)ccc1O</smiles> is A lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , oxolanes , tetrol .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>[79BrH]</smiles> is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. Its functional parent is melibiose . It is also related to or classified as trisaccharide .


The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> is A lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  .  It is also related to or classified as oxolane  . It is also related to or classified as polyphenol , tetrol .


The molecule <smiles>CC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F</smiles> is a phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C)/C)C</smiles> is a carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a rhodopin.


The molecule <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> is Chetocochliodin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosylxylose .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1</smiles> is A  lignan that consists of a tetrahudrofuran substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxymethyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , oxolanes , tetrol .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine.


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


The molecule <smiles>C[C@@H]([C@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudoephedrine. It is an enantiomer of a (1R,2R)-pseudoephedrine(1+).


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O</smiles> is A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has the role of Penicillium metabolite . It is also related to or classified as penicillin  .


The molecule <smiles>O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is also related to or classified as uronic acid , alpha,beta-unsaturated monocarboxylic acid .


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


The molecule <smiles>CCOP(O)(O)=O</smiles> <smiles>CCOP(O)(O)=O</smiles> is A monoalkyl phosphate epitope having ethyl as the alkyl group. It has the role of epitope . It has the role of phosphoantigen . It is a conjugate acid of ethyl hydrogen phosphate(1-) . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COc1cc2C[C@@H](CO)[C@H](CO)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> <smiles>COc1cc2C[C@@H](CO)[C@H](CO)[C@@H](c3ccc(O)c(O)c3)c2cc1O</smiles> is A lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a  3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  .  It is also related to or classified as pentol  . It is also related to or classified as polyphenol .


The molecule <smiles>C1C2CNCC1C3=CC4=NC=CN=C4C=C23.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is 5alpha-cholest-8-ene substituted at position 3 by an oxo group. It is a 3-oxo steroid and a cholestanoid.


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue and the N-acetyl-beta-D-glucosaminyl residue carries an alpha-L-fucosyl residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(O)c1</smiles> is A lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol , oxolanes .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.


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


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is A gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of L-gulonate . It is also related to or classified as gulonic acid .


The molecule <smiles>COc1cc2C[C@@H](CO)[C@H](CO)C(=O)c2cc1O</smiles> <smiles>COc1cc2C[C@@H](CO)[C@H](CO)C(=O)c2cc1O</smiles> is A member of the class of  tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as triol , aromatic ether , tetralins , cyclic ketone .


The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-).


The molecule <smiles>C[C@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2[C@@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane).


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1</smiles> is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1COCO1</smiles> <smiles>C1COCO1</smiles> is A cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is also related to or classified as dioxolane , cyclic acetal .


The molecule <smiles>COc1ccc2OC[C@@H]([C@@H](O)c2c1)c1ccc(O)c(OC)c1</smiles> <smiles>COc1ccc2OC[C@@H]([C@@H](O)c2c1)c1ccc(O)c(OC)c1</smiles> is A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has the role of plant metabolite . Its functional parent is (S)-isoflavan . It is also related to or classified as hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>[C@@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3S)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-L-aspartate(1-).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)CC=C</smiles> is a member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a phenylpropanoid.


The molecule <smiles>[H][C@@]12OC3=C(C=C(O)C4=C3C(=O)C3=C(C(O)=C5[C@H](C[C@](C)(O)[C@H](C(=O)OC)C5=C3)O[C@@H]3O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]3OC)C4=O)[C@@](C)(O1)[C@H](O)[C@H]([C@@H]2O)N(C)C</smiles> <smiles>[H][C@@]12OC3=C(C=C(O)C4=C3C(=O)C3=C(C(O)=C5[C@H](C[C@](C)(O)[C@H](C(=O)OC)C5=C3)O[C@@H]3O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]3OC)C4=O)[C@@](C)(O1)[C@H](O)[C@H]([C@@H]2O)N(C)C</smiles> is an anthracycline antibiotic isolated from Streptomyces nogalater. It is a DNA intercalator and exhibits anticancer properties. It has the role of intercalator . It has the role of antineoplastic agent . It has the role of cardiotoxic agent . It has the role of bacterial metabolite . It is also related to or classified as methyl ester  .      It is also related to or classified as polyketide  . It is also related to or classified as tetrol , anthracycline antibiotic , tertiary amino compound , organic heterohexacyclic compound , monosaccharide derivative .


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> is N-[(2S,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2]</smiles> is a hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has a role as an antibacterial drug, a protein synthesis inhibitor and an antiinfective agent. It contains a mupirocin calcium (anhydrous).


The molecule <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> is (S)-Sargachromenol. It has the role of metabolite . It is also related to or classified as tocotrienol  .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH+]=C(N)N)O</smiles> is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine.


The molecule <smiles>Cl.CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> <smiles>Cl.CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is A hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C1=CC(=C(C=C1O)[N+](=O)[O-])CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine substituted by a nitro group at position 2. It is a nitrotyrosine and a member of 3-nitrophenols.


The molecule <smiles>CCNC(=O)C1=C(C(=C2C=C(C(=O)CC2=O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4</smiles> <smiles>CCNC(=O)C1=C(C(=C2C=C(C(=O)CC2=O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4</smiles> is 5-(4,6-dioxo-3-propan-2-yl-1-cyclohex-2-enylidene)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)Br</smiles> <smiles>CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)Br</smiles> is 5-(3-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as aryl sulfide .


The molecule <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> <smiles>CC(C)=CCC\C(=C/CC\C(C)=C\CC[C@@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O</smiles> is (R)-Sargachromenol. It has the role of metabolite . It is also related to or classified as tocotrienol  .


The molecule <smiles>C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4</smiles> is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound.


The molecule <smiles>CC/C=C\\C/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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-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,31Z)-3-oxotetratriacontapentaenoyl-CoA.


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


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


The molecule <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC\C(C)=C\CC2=CC(=O)C=C(C)C2=O)OC1=O</smiles> <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC\C(C)=C\CC2=CC(=O)C=C(C)C2=O)OC1=O</smiles> is Yezoquinolide. It has the role of metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O</smiles> is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It is a member of amphetamines and a dicarboxylic acid diamide.


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


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O</smiles> is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a steroid aldehyde, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone. It derives from a hydride of a pregnane.


The molecule <smiles>CC(C)C[C@@H](O)C(O)=O</smiles> <smiles>CC(C)C[C@@H](O)C(O)=O</smiles> is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a conjugate acid of (R)-2-hydroxy-4-methylpentanoate . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  . It is also related to or classified as 2-hydroxy-4-methylvaleric acid  .


The molecule <smiles>O(C1=CC(=C(C(=C1)I)O)I)C=2C(=CC(=CC2I)CC(O)=O)I</smiles> <smiles>O(C1=CC(=C(C(=C1)I)O)I)C=2C(=CC(=CC2I)CC(O)=O)I</smiles> is A monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has the role of thyroid hormone . It has the role of apoptosis inducer . It has the role of human metabolite . It is also related to or classified as iodophenol  .   It is also related to or classified as 2-halophenol  . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> is 2'-epi-tuberatolide B. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-36:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.


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


The molecule <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> <smiles>CC(C)=CCCC1=C[C@@H](C\C(C)=C\CC[C@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O</smiles> is Tuberatolide B. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC(=O)C1=CC(=C(C=C1O)O)OS(=O)(=O)O</smiles> is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.


The molecule <smiles>C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid.


The molecule <smiles>CCCCC\C=C/C=C/CCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C=C/CCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O</smiles> is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->3), (1->6) and  (1->4). It is also related to or classified as amino tetrasaccharide .


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


The molecule <smiles>CC(=O)CC\C=C(/C)C[C@H]1OC(=O)C(CCC=C(C)C)=C1</smiles> <smiles>CC(=O)CC\C=C(/C)C[C@H]1OC(=O)C(CCC=C(C)C)=C1</smiles> is Tuberatolide A. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)/C)C</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine.


The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)O</smiles> is a hydrogen butenedioate that is the conjugate base of maleic acid. It is a hydrogen butenedioate and a maleate. It is a conjugate base of a maleic acid. It is a conjugate acid of a maleate(2-).


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc has its mannosyl group substituted at positions 3 and 6 by beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man groups, while the D-GlcNAc residue at the reducing end carries two L-Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C\C(=N/Nc1ccccc1C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>C\C(=N/Nc1ccccc1C(O)=O)C(=O)NCC(O)=O</smiles> is Farylhydrazone A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)O</smiles> is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A It is a conjugate base of a glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A.


The molecule <smiles>O=C(O)CCNC1=NC(=NC(=C1)N2CCC=3C=CC=CC3CC2)C4=NC=CC=C4</smiles> <smiles>O=C(O)CCNC1=NC(=NC(=C1)N2CCC=3C=CC=CC3CC2)C4=NC=CC=C4</smiles> is GSK-J1. It has the role of EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine(27) demethylase) inhibitor . It has the role of antineoplastic agent .   It is also related to or classified as benzazepine  . It is also related to or classified as monocarboxylic acid , pyridines , aminopyrimidine , secondary amino compound , tertiary amino compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCC(C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C12CCC(CC1)O2</smiles> <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C12CCC(CC1)O2</smiles> is Militarinone F, (rel)-. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>C/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C#N</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an ether, an organofluorine insecticide, a tetrafluorobenzene and a nitrile. It derives from a chrysanthemic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage.


The molecule <smiles>[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12</smiles> <smiles>[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12</smiles> is the hydrochloride salt of desipramine. It has the role of drug allergen . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(OC=1C=C2O[C@@H](CC(=O)C2=C(O)C1)C3=CC(O)=C(OC)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2O[C@@H](CC(=O)C2=C(O)C1)C3=CC(O)=C(OC)C=C3)(O)(=O)=O</smiles> is hesperetin 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)CC(OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)CC(=O)OC)O)OC</smiles> is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.


The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C1=CC[C@@H](O)CC1</smiles> <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(=O)c1c(O)c(cn(O)c1=O)C1=CC[C@@H](O)CC1</smiles> is Militarinone E, (rel)-. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC1C2CC(C(N2C1=O)C(=O)O)SCCN</smiles> is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is an organic heterobicyclic compound, a beta-lactam, a monocarboxylic acid, an aliphatic sulfide and a primary amino compound.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OP(=O)(O)O)O)O)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an oligosaccharide phosphate and a tetrasaccharide derivative.


The molecule <smiles>CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2</smiles> <smiles>CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3. Its functional parent is 5,6,7,8-tetrahydrofolate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 5-methyltetrahydrofolate .


The molecule <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)[C@H](O)CC[C@@]2(C)O</smiles> <smiles>[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)[C@H](O)CC[C@@]2(C)O</smiles> is Chloraeudolide, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-mannoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-mannoside, an organobromine compound and a member of naphthalenes. It derives from a 6-bromo-2-naphthol.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#38 and a (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhos#38(1-).


The molecule <smiles>O1C(OCC1)C(CC(Br)CC(Cl)(Cl)Cl)(C)C</smiles> <smiles>O1C(OCC1)C(CC(Br)CC(Cl)(Cl)Cl)(C)C</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as dioxolane , cyclic acetal .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@]2(C)C(CC4=C(COC(=O)CCC(=O)OC)C(=O)O[C@]314)[C@](O)(COC(=O)C(\C)=C\C)[C@@]1([H])C[C@@]21[H]</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@]2(C)C(CC4=C(COC(=O)CCC(=O)OC)C(=O)O[C@]314)[C@](O)(COC(=O)C(\C)=C\C)[C@@]1([H])C[C@@]21[H]</smiles> is Chlorajaponol, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.O.[Na+]</smiles> is a hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, an antineoplastic agent, an antipyretic, an antirheumatic drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a sodium meclofenamate (anhydrous).


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleic acid.


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. Its functional parent is alpha-L-arabinopyranose . Its functional parent is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC</smiles> is a phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has a role as a plant metabolite. It is a member of phenanthrenes, an aromatic ether, a polyether, a secondary amino compound and a phenanthrene alkaloid.


The molecule <smiles>CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> <smiles>CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@]12C[C@]3(C)[C@@]([H])(CC1=C(C)C(=O)O2)C(=C)[C@@]1([H])C[C@@]31[H]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@]12C[C@]3(C)[C@@]([H])(CC1=C(C)C(=O)O2)C(=C)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajaposide, (rel)-. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.


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


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(=C1)O)C(CO)C(CO)O</smiles> is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has a role as a xenobiotic metabolite. It is a triol, an organic heterotricyclic compound, an aromatic ether, an aromatic ketone and a member of phenols. It derives from an aflatoxin B1.


The molecule <smiles>O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCCC(C)=O)C</smiles> <smiles>O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCCC(C)=O)C</smiles> is A hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as methyl ketone , hydroxy ketone ascaroside .


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


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O</smiles> is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@H](O)[C@]3(OC)OC(=O)C(CO)=C3C[C@@]1([H])[C@@H]2COC(C)=O</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@H](O)[C@]3(OC)OC(=O)C(CO)=C3C[C@@]1([H])[C@@H]2COC(C)=O</smiles> is Chlorajapolide E, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CCCCCCCO</smiles> is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-40:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>C1C=C1</smiles> <smiles>C1C=C1</smiles> is A cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is also related to or classified as cycloalkene  . It is also related to or classified as cyclopropenes .


The molecule <smiles>N[C@H](CO)Cc1c[nH]cn1</smiles> <smiles>N[C@H](CO)Cc1c[nH]cn1</smiles> is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor . It is also related to or classified as amino alcohol , imidazoles .


The molecule <smiles>[H][C@]12C[C@@]3(C)[C@]4([H])C[C@]4([H])[C@](O)(CO)[C@]3([H])CC1=C(C)C(=O)O2</smiles> <smiles>[H][C@]12C[C@@]3(C)[C@]4([H])C[C@]4([H])[C@](O)(CO)[C@]3([H])CC1=C(C)C(=O)O2</smiles> is Chlorajapolide D, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.


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


The molecule <smiles>C1=CC=C(C(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a member of phenols.


The molecule <smiles>CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)O</smiles> is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.


The molecule <smiles>COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C</smiles> <smiles>COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C</smiles> is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has the role of antiviral agent . Its functional parent is perivine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester , indole alkaloid , cyclic ketone .


The molecule <smiles>[H][C@]12C[C@]3(C)C(CC1=C(C)C(=O)O2)=C(CO)[C@@]1([H])C[C@@]31[H]</smiles> <smiles>[H][C@]12C[C@]3(C)C(CC1=C(C)C(=O)O2)=C(CO)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide C, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C(COP(=O)(O)OCC(C(=O)O)N)N=C(N)N</smiles> is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)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)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rubusoside and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.


The molecule <smiles>[H][C@]12C[C@]3(C)C4=C([C@@H](O)O[C@@]4([H])C1=C(C)C(=O)O2)[C@@]1([H])C[C@@]31[H]</smiles> <smiles>[H][C@]12C[C@]3(C)C4=C([C@@H](O)O[C@@]4([H])C1=C(C)C(=O)O2)[C@@]1([H])C[C@@]31[H]</smiles> is Chlorajapolide B, (rel)-. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C1CCOCC1</smiles> is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid.


The molecule <smiles>O=C1N[C@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> <smiles>O=C1N[C@](OC)(C(=O)N[C@]1(OC)CO)CC=2C3=C(C=CC=C3)NC2</smiles> is Chetocochliodin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CO</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CO</smiles> is A monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is also related to or classified as diol  .  It is also related to or classified as prenols  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol.


The molecule <smiles>CC(=C)c1cc2cc(C(C)=O)c(O)cc2o1</smiles> <smiles>CC(=C)c1cc2cc(C(C)=O)c(O)cc2o1</smiles> is Euparin. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>S(C[C@@H]1NC(=O)[C@@](NC1=O)([C@H]([C@]2(O)C=3C(N(C2=O)C)=CC=CC3)C)[H])C</smiles> <smiles>S(C[C@@H]1NC(=O)[C@@](NC1=O)([C@H]([C@]2(O)C=3C(N(C2=O)C)=CC=CC3)C)[H])C</smiles> is maremycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


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


The molecule <smiles>C=1C=CC=C2NC(C(C12)CC(=O)O)=O</smiles> <smiles>C=1C=CC=C2NC(C(C12)CC(=O)O)=O</smiles> is A member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has the role of plant metabolite . It is a conjugate acid of 2-oxindole-3-acetate . It is also related to or classified as indole-3-acetic acids , monocarboxylic acid , oxindoles .


The molecule <smiles>C[C@H]1CC[C@@H](COC1=O)C(C)=C</smiles> <smiles>C[C@H]1CC[C@@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6R)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one  .


The molecule <smiles>CC[C@@H](CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate.


The molecule <smiles>Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1</smiles> <smiles>Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1</smiles> is Hofmeisterin II. It has the role of metabolite . It is also related to or classified as butanone .


The molecule <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)O)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)O)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Territrem D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC</smiles> is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. It derives from a dodecanoic acid.


The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-lysine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamine.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3. It is a conjugate base of a (KDO)-lipid IVA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.


The molecule <smiles>C[C@H]1CC[C@H](COC1=O)C(C)=C</smiles> <smiles>C[C@H]1CC[C@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6S)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one  .


The molecule <smiles>CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F.Cl</smiles> is a hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has a role as a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a ZM 323881(1+).


The molecule <smiles>CC(=O)c1ccc(CO)cc1O</smiles> <smiles>CC(=O)c1ccc(CO)cc1O</smiles> is 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethan-1-one. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C([O-])=O</smiles> is an organic sodium salt of cefminox. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+).


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[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 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA.


The molecule <smiles>C[C@@H]1CC[C@H](COC1=O)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H](COC1=O)C(C)=C</smiles> is an optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3R,6S)-configuration. It is also related to or classified as 6-isopropenyl-3-methyloxepan-2-one  .


The molecule <smiles>C(C(CN)O)C(=O)[O-]</smiles> is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a gamma-amino acid anion. It derives from a butyrate. It is a conjugate base of a gamma-amino-beta-hydroxybutyric acid and a gamma-amino-beta-hydroxybutyric acid zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative.


The molecule <smiles>[H][C@@]12Oc3cc(C)ccc3[C@]1(O)CC[C@@]1(O2)[C@@H](O)Oc2cc(C)ccc12</smiles> <smiles>[H][C@@]12Oc3cc(C)ccc3[C@]1(O)CC[C@@]1(O2)[C@@H](O)Oc2cc(C)ccc12</smiles> is 3',4',4a',9a'-tetrahydro-6,7'-dimethylspiro[benzofuran-3(2H),2'-pyrano[2,3-b]benzofuran]-2,4a'-diol. It has the role of metabolite . It is also related to or classified as furopyran .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO</smiles> is A diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of anti-ulcer drug . It has the role of apoptosis inducer . It has the role of vulnerary . It has the role of nephroprotective agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O</smiles> is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an osteogenesis regulator, a neuroprotective agent and an anti-obesity agent. It is a member of oxindoles, a bisindole, a ring assembly, a ketoxime and an alkaloid.


The molecule <smiles>C1[C@H](NCC1=O)C(=O)O</smiles> is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion.


The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O</smiles> is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-).


The molecule <smiles>CC1CCC(COC1=O)C(C)=C</smiles> <smiles>CC1CCC(COC1=O)C(C)=C</smiles> is A terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is also related to or classified as monoterpenoid , terpene lactone , epsilon-lactone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate.


The molecule <smiles>C\C=C(\C)C(=O)OCC(O)(COC(C)=O)c1ccc(C)cc1O</smiles> <smiles>C\C=C(\C)C(=O)OCC(O)(COC(C)=O)c1ccc(C)cc1O</smiles> is 10-acetoxy-8-hydroxy-9-O-angeloylthmol. It has the role of metabolite . It is also related to or classified as hydroxytoluene  .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 3-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 1-decanoyl-sn-glycerol.


The molecule <smiles>CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1</smiles> <smiles>CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1</smiles> is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has the role of antineoplastic agent . It has the role of insulin-sensitizing drug . It is also related to or classified as aromatic ether , thiazolidinone .


The molecule <smiles>C1=CC=NC(=C1)CCl</smiles> is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.


The molecule <smiles>COC(C)(COC(=O)C(\C)=C/C)c1ccc(C)cc1O</smiles> <smiles>COC(C)(COC(=O)C(\C)=C/C)c1ccc(C)cc1O</smiles> is 8-methoxy-9-O-angeloylthymol. It has the role of metabolite . It is also related to or classified as enoate ester  .


The molecule <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C(C([C@@H]3C=C(C)CC[C@H](C(C1)=O)O)OO)C)CC(C)C)[C@H]4C(=O)[C@@]56C(=O)N[C@H]([C@@H]5[C@H](C)C(=C[C@@H]6C=C(C)CC[C@H](C(C4)=O)O)C)CC(C)C</smiles> <smiles>S([C@H]1C(=O)[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C(C([C@@H]3C=C(C)CC[C@H](C(C1)=O)O)OO)C)CC(C)C)[C@H]4C(=O)[C@@]56C(=O)N[C@H]([C@@H]5[C@H](C)C(=C[C@@H]6C=C(C)CC[C@H](C(C4)=O)O)C)CC(C)C</smiles> is Bisaspochalasin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.


The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(N(C2=O)C)C)O</smiles> is a member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.


The molecule <smiles>C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C</smiles> <smiles>C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3S,6R)-configuration. It is a conjugate acid of (3S,6R)-6-hydroxy-3-isopropenylheptanoate . It is also related to or classified as 6-hydroxy-3-isopropenylheptanoic acid  .


The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)/C=C/C(=O)O)CCC(=O)O.[Fe]</smiles> is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-).


The molecule <smiles>COC(C)(COC(=O)C(C)C)c1ccc(C)cc1O</smiles> <smiles>COC(C)(COC(=O)C(C)C)c1ccc(C)cc1O</smiles> is 8-methoxy-9-O-isobutyrylthymol. It has the role of metabolite . It is also related to or classified as benzyl ether .


The molecule <smiles>Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> <smiles>Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12</smiles> is A quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor . It has the role of antiseptic drug . It is also related to or classified as quinolinium ion .


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C=O)OC</smiles> is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O</smiles> is A steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is also related to or classified as steroid phosphate oxoanion .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])O)O</smiles> is a 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy carboxylate. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxyphenyl)lactic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O</smiles> is a C-glycosyl compound that is 4-hydroxy-1H-pyrazole-5-carboxamide in which the hydrogen at position 3 has been replaced by a beta-D-ribofuranosyl group. It has a role as an antineoplastic agent, an antimetabolite, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antimicrobial agent. It is a C-glycosyl compound and a member of pyrazoles. It derives from a beta-D-ribose.


The molecule <smiles>C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C</smiles> <smiles>C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoate  .


The molecule <smiles>C([C@@H](C(=O)O)N)NC(=O)C(=O)O</smiles> is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It derives from a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-).


The molecule <smiles>CC(C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> <smiles>CC(C)C(=O)OCC(=C)c1ccc(C)cc1O</smiles> is 9-isobutyryloxy-8,10-dehydrothymol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO</smiles> is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan.


The molecule <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]</smiles> <smiles>[C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has the role of sodium channel blocker . It has the role of plant metabolite .     It is also related to or classified as delta-lactam  . It is also related to or classified as cyclic ketone , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .


The molecule <smiles>C(CCCCO)CCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 20-HETrE(1-).


The molecule <smiles>C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C</smiles> <smiles>C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoic acid having (3R,6R)-configuration. It is a conjugate acid of (3R,6R)-6-hydroxy-3-isopropenylheptanoate . It is also related to or classified as 6-hydroxy-3-isopropenylheptanoic acid  .


The molecule <smiles>C1=CC=C(C=C1)[As](=O)(O)[O-]</smiles> is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is a conjugate base of a phenylarsonic acid.


The molecule <smiles>CC(C)C1=CCC(=C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source.


The molecule <smiles>Cc1ccc(C(=C)CO)c(O)c1</smiles> <smiles>Cc1ccc(C(=C)CO)c(O)c1</smiles> is 9-hydroxy-8,10-dehydrothymol. It has the role of metabolite . It is also related to or classified as olefinic compound .


The molecule <smiles>O=C1O[C@@H]2[C@@H]3O[C@](O)(C(=O)CCCC(=C[C@@H]4[C@@]15C(=O)N[C@H]([C@@H]5[C@H](C)C(=C4)C)CC(C)C)C)C[C@@H]2CC(=O)[C@@]67C(=O)N[C@H]([C@@H]6[C@H](C)C(=C[C@@H]7C=C(CC3)C)C)CC(C)C</smiles> <smiles>O=C1O[C@@H]2[C@@H]3O[C@](O)(C(=O)CCCC(=C[C@@H]4[C@@]15C(=O)N[C@H]([C@@H]5[C@H](C)C(=C4)C)CC(C)C)C)C[C@@H]2CC(=O)[C@@]67C(=O)N[C@H]([C@@H]6[C@H](C)C(=C[C@@H]7C=C(CC3)C)C)CC(C)C</smiles> is Bisaspochalasin A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)O)OC</smiles> is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It derives from a veratryl glycerol.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O</smiles> is a stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has a role as a protein kinase inhibitor, a tyrosine kinase inhibitor, an antineoplastic agent, a plant metabolite, a hypoglycemic agent and an apoptosis inducer. It is a stilbenol, a member of resorcinols, a member of catechols and a polyphenol. It derives from a hydride of a trans-stilbene.


The molecule <smiles>C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C</smiles> <smiles>C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as 6-hydroxy-3-isopropenylheptanoate  .


The molecule <smiles>C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O.Cl</smiles> <smiles>C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O.Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has the role of angiogenesis inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.


The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(C)COC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(C)COC(C)=O</smiles> is 9-acetoxythymol 3-O-tiglate. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>N1C(=CC2=C1C=CC(=C2)OC)C(=O)O</smiles> <smiles>N1C(=CC2=C1C=CC(=C2)OC)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has the role of EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor . It has the role of hypoglycemic agent . It has the role of plant metabolite . It is also related to or classified as aromatic ether , indolecarboxylic acid .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC</smiles> is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).


The molecule <smiles>CC(C)[C@H](O)CC[C@H](C)CC(O)=O</smiles> <smiles>CC(C)[C@H](O)CC[C@H](C)CC(O)=O</smiles> is an optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3S,6R)-configuration. It is a conjugate acid of (3S,6R)-6-hydroxy-3,7-dimethyloctanoate . It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoic acid  .


The molecule <smiles>FCCCCCCCCCC/C=C\CCCCCCCC(O)=O</smiles> <smiles>FCCCCCCCCCC/C=C\CCCCCCCC(O)=O</smiles> is 20-fluoro-9Z-eicosenoic acid. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as fluoro fatty acid .


The molecule <smiles>C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA.


The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(=C)COC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C(=C)COC(C)=O</smiles> is 9-acetoxy-8,10-dehydrothymol 3-O-tiglate. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C1[C@H]([C@@H]1N)C2=CC=CC=C2</smiles> is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine.


The molecule <smiles>COC1=CC2=C(C=C1)C=CC(=O)O2</smiles> is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z,12Z,15Z)-octadecatrienoyl (alpha-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.


The molecule <smiles>CC(C)[C@H](O)CC[C@H](C)CC([O-])=O</smiles> <smiles>CC(C)[C@H](O)CC[C@H](C)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoate  .


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CC=C3F</smiles> is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a member of indoles, an organofluorine compound and a member of benzamides.


The molecule <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C1(COC(C)=O)CO1</smiles> <smiles>C\C=C(/C)C(=O)Oc1cc(C)ccc1C1(COC(C)=O)CO1</smiles> is 9-acetoxy-8,10-epoxythymol 3-O-tiglate. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>S1C(=NC(=C1)C(=O)O)C2=C(NC)C=CC=C2</smiles> <smiles>S1C(=NC(=C1)C(=O)O)C2=C(NC)C=CC=C2</smiles> is Anithiactin C. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N.[Cl-]</smiles> is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.


The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP.


The molecule <smiles>CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4</smiles> is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has a role as a nicotinic antagonist. It is an organic heterotetracyclic compound, a delta-lactone and a tertiary amino compound. It derives from a beta-erythroidine.


The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O</smiles> <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O</smiles> is an optically active form of 6-hydroxy-3,7-dimethyloctanoic acid, having (3R,6S)-configuration. It is a conjugate acid of (3R,6S)-6-hydroxy-3,7-dimethyloctanoate . It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoic acid  .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O</smiles> is a myo-inositol bisphosphate. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4-biphosphate(4-).


The molecule <smiles>CC(=O)C(=O)c1ccc(C)cc1O</smiles> <smiles>CC(=O)C(=O)c1ccc(C)cc1O</smiles> is 1-(2-hydroxy-4-methylphenyl)propan-1,2-dione. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>CCC(N)C(O)=O</smiles> <smiles>CCC(N)C(O)=O</smiles> is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has the role of human metabolite . Its functional parent is butyric acid . It is a conjugate acid of alpha-aminobutyrate . It is also related to or classified as monocarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.


The molecule <smiles>C[C@@H]1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=C3C=C(C=C4)Cl)CC5=CC=CC=C5</smiles> is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.


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)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N</smiles> is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It derives from a streptamine.


The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O</smiles> <smiles>CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 6-hydroxy-3,7-dimethyloctanoate  .


The molecule <smiles>C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O</smiles> is a member of guanidines, a beta-lactam, a monocarboxylic acid and a L-arginine derivative. It derives from a proclavaminic acid. It is a tautomer of a deoxyamidinoproclavaminic acid zwitterion.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>Cc1ccc2C(=O)C(C)(O)Oc2c1</smiles> <smiles>Cc1ccc2C(=O)C(C)(O)Oc2c1</smiles> is 2-hydroxy-2,6-dimethylbenzofuran-3(2H)-one. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O</smiles> is the D-enantiomer of glucitol (also known as D-sorbitol). It has a role as a sweetening agent, a laxative, a metabolite, a cathartic, a human metabolite, a food humectant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glucitol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-(1->3)-galactobiose.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> <smiles>[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of glutamic acid. It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C\C=C(\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O</smiles> <smiles>C\C=C(\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O</smiles> is Eupatobenzofuran, (rel)-. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC1=CC[C@@]2(C[C@H]1[C@]3([C@@]2(CCC3)C)C)C</smiles> is a carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is a sesquiterpene and a carbotricyclic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol.


The molecule <smiles>CS(=O)C1=CC=CC=C1</smiles> is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C</smiles> <smiles>CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C</smiles> is A benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , monomethoxybenzene , N-alkylpyrrolidine , substituted aniline , secondary amino compound , monochlorobenzenes .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxoicosenoyl-CoA(4-).