The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion.


The molecule <smiles>COC1=C(C(=C2[C@@H]3[C@@H]([C@H](CC2=C1)COC4=CC(=C(C(=C34)OC)O)OC)CO)OC)O</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an aromatic ether, a primary alcohol and a polyphenol.


The molecule <smiles>C1=NC(=C(N1)CC(=O)O)O</smiles> is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of a 5-hydroxyimidazole-4-acetate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7S,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)COS(=O)(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)COS(=O)(=O)O)O)O[C@@H]8C(C(C(=C(O8)C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.


The molecule <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])C</smiles> <smiles>[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])C</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](O2)C3=CC=C(C=C3)[N+](=O)[O-]</smiles> is an epoxide that is oxirane substituted by a phenyl group at position 3 and a 4-nitrophenyl group at position 2 (the trans-isomer). It is an epoxide and a C-nitro compound.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has a role as a neuroprotective agent and a plant metabolite. It is a 7-hydroxyflavonol, a pentahydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from a gossypetin.


The molecule <smiles>CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[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)C)C)O)C)O)C</smiles> is a ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an antioxidant and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid.


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C</smiles> is a homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\\C=C(OC4=C3C=C5CCCN6C5=C4CCC6)C(C)(C)C)CCCS(=O)(=O)[O-])CCCC(=O)O</smiles> is an anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>CN(C[C@@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> <smiles>CN(C[C@@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).


The molecule <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> <smiles>CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(#N)N=C(N)N</smiles> is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile.


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)CC3=CC(=CC=C3)F</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)CC3=CC(=CC=C3)F</smiles> is N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C</smiles> is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes. It has a role as a human urinary metabolite. It derives from a leukotriene E4.


The molecule <smiles>CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C</smiles> is a member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a serotonergic antagonist. It is a member of ureas, a member of piperidines, a member of monofluorobenzenes, an aromatic ether and a tertiary amino compound. It is a conjugate base of a pimavanserin(1+).


The molecule <smiles>OC(=O)C1=CN=C(C=C1)C(O)=O</smiles> <smiles>OC(=O)C1=CN=C(C=C1)C(O)=O</smiles> is A pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of isocinchomeronate(1-) . It is also related to or classified as pyridinedicarboxylic acid .


The molecule <smiles>C1(=O)C2(C(=O)NC(=O)N2)N=C(N1)N</smiles> is an azaspiro compound that is 1,3,6,8-tetraazaspiro[4.4]non-6-ene which is substituted by oxo groups at positions 2, 4, and 9. Both enantiomers are highly mutagenic products resulting from the oxidation of guanine and 8-oxo-7,8-dihydroguanine in DNA by reactive oxygen species. It has a role as a mutagen. It derives from a hydantoin.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C=C)C)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, an enoate ester and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-).


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2O)O)O</smiles> is a benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a benzenetriol and a hydroxybenzophenone. It is a conjugate acid of a 2,4,6-trihydroxybenzophenone(1-).


The molecule <smiles>CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O</smiles> is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is an alpha-amino acid ester, a dicarboxylic acid monoester, an organic heterobicyclic compound and an ethyl ester. It is a conjugate acid of a perindopril(1-).


The molecule <smiles>c1ccc(cc1)N=Nc1ccccc1</smiles> <smiles>c1ccc(cc1)N=Nc1ccccc1</smiles> is A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds. It is also related to or classified as azobenzenes  .


The molecule <smiles>NC(C(O)=O)CCC(=O)NC(C(=O)O)CC</smiles> <smiles>NC(C(O)=O)CCC(=O)NC(C(=O)O)CC</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of gamma-Glu-Abu(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a nonanoyl-CoA.


The molecule <smiles>CCCCCCCC(=O)NCC(C(C)C)N(N=O)O</smiles> <smiles>CCCCCCCC(=O)NCC(C(C)C)N(N=O)O</smiles> is A natural product found in Burkholderia cenocepacia, which zwitterion is an iron chelator with antifungal properties. It has the role of antifungal agent . It is also related to or classified as secondary carboxamide  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O</smiles> is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid.


The molecule <smiles>C1=CSC(=C1)C2=NC3=C(C=C(C=C3C=C2)Br)Br</smiles> <smiles>C1=CSC(=C1)C2=NC3=C(C=C(C=C3C=C2)Br)Br</smiles> is 6,8-dibromo-2-thiophen-2-ylquinoline. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>COC1=C(C(=C(C=C1C2=CC(=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.


The molecule <smiles>CC1CCC(CC(=O)O1)C(=C)C</smiles> is a epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It derives from a hydride of an oxepane.


The molecule <smiles>CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of an 8-PAHSA.


The molecule <smiles>CC(=O)CCO</smiles> is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a beta-hydroxy ketone and a methyl ketone. It derives from a butan-2-one.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-14312. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O</smiles> is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/C=C)O)O)(O[C@@H]6C1)C</smiles> is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus. It has a role as a metabolite.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@@H](CO)O)O)O)O</smiles> is a glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has a role as an epitope.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino hexasaccharide comprised of a backbone of N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and  N-acetyl-beta-D-glucosamine residues linked in sequence (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-Galp-(1->3)-beta-D-Glcp . It is also related to or classified as trisaccharide .


The molecule <smiles>CN(C)C.Cl</smiles> is a hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride. It contains a trimethylammonium.


The molecule <smiles>COC1=C(C=C(C=C1)C[C@H]2C3=CC(=C(C=C3CCN2)OC)O)O</smiles> is a norreticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-norreticuline(1+). It is an enantiomer of a (R)-norreticuline.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is an inositol having myo- configuration substituted at position 5 by a phosphate group. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 5-phosphate(2-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic 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@H](O2)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O)O)NC(=O)CN)O)O)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)N[C@@H](CCCCN)C(=O)O)O)O)O</smiles> is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and palmitoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.


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


The molecule <smiles>CC1=CC(=CC=C1)NC(=O)CCC(=O)OCC2=CC=C(C=C2)Br</smiles> <smiles>CC1=CC(=CC=C1)NC(=O)CCC(=O)OCC2=CC=C(C=C2)Br</smiles> is 4-(3-methylanilino)-4-oxobutanoic acid (4-bromophenyl)methyl ester. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C12=NC(=NC1(C(=O)NC(=O)N2)O)[O-]</smiles> is the conjugate base of 5-hydroxyisouric acid. It is a urate(1-) and an oxopurine. It is a conjugate base of a 5-hydroxyisouric acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)OC</smiles> is N-[(4R,7R,8S)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C=CC(=C(C1=O)C(=O)O)OC</smiles> is a member of methylpyridines and a pyridone. It derives from a nicotinic acid. It is a conjugate acid of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate.


The molecule <smiles>O(C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)C</smiles> <smiles>O(C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)C</smiles> is cis-5,8,11-Eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC</smiles> is a biflavonoid that is a dimer resulting from the coupling of 7,4'-dimethoxy-5-hydroxy-6-methylflavone and 5,7,4'-trihydroxyflavone resulting in a bond between C-3' of the methoxyphenyl ring and C-8 of the chromene ring respectively. Isolated from Cephalotaxus wilsoniana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a biaryl, a hydroxyflavone and a methoxyflavone.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively.


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-valine.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H](C(=O)[C@H](O2)CO)O)O)O</smiles> is a beta-D-glucan consisting of (1->4)-beta-D-glucan in which the residue at the non-reducing end has undergone formal dehyderogenation resulting on conversion of the hydroxy group at position 4 to the corresponding ketone.


The molecule <smiles>[Se](CCC(C(O)=O)N)[Se]CCC(C(O)=O)N</smiles> <smiles>[Se](CCC(C(O)=O)N)[Se]CCC(C(O)=O)N</smiles> is A diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has the role of antibacterial agent . It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as diselenide  . It is also related to or classified as selenoamino acid .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=O)C1(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is a member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has a role as a bacterial metabolite. It is a quinolone, a quinoline N-oxide, an olefinic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is [(2S,3R)-1-methylsulfonyl-3-phenyl-6-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)[O-])O)O</smiles> is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is a hydroxy monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 7(S),8(S)-DiHODE.


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is an oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 26-hydroxy steroid, an oxysterol, a 7-oxo steroid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>CC(C)(CCCC(=C)C=C)O</smiles> is a monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has a role as a plant metabolite and a fragrance. It is a monoterpenoid and a tertiary alcohol.


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b.


The molecule <smiles>O(C1=CC(\C=C\C(=O)NCCCCN=C(N)N)=CC(OC)=C1O)C</smiles> <smiles>O(C1=CC(\C=C\C(=O)NCCCCN=C(N)N)=CC(OC)=C1O)C</smiles> is Sinapoylagmatine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@H]([C@@]1(C(=O)N[C@@](C(=O)N1)(CC2=CNC3=CC=CC=C32)OC)SC)O</smiles> is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether.


The molecule <smiles>CC(=CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C</smiles> is an organophosphate oxoanion that is the conjugate base of polyprenyl D-glucosyl phosphate, obtained by deprotonation of the phosphate group; major structure at pH 7.3. It is a conjugate base of a polyprenyl D-glucosyl phosphate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(5R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)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=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCC(=O)O)CCCCCO</smiles> is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.


The molecule <smiles>CC(=O)C1=CC=CC=C1O</smiles> is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.


The molecule <smiles>CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(C)C)N)O)O</smiles> is a a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of isocoumarins, a secondary alcohol, a member of phenols, a primary amino compound and a monocarboxylic acid amide.


The molecule <smiles>C1=CC=C(C=C1)CCN=C(N)N=C(N)N</smiles> is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide.


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]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C</smiles> is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.


The molecule <smiles>C1OC2=C(O1)C=C(C(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O</smiles> is a pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of benzodioxoles. It derives from a pseudobaptigenin.


The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O</smiles> is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-).


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1OC)=O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1OC)=O)O)C)C)CC(C)C</smiles> is Flavichalasine L. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O</smiles> is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.


The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C=C(O5)C7=CC(=C(C=C7)O)O)O)O</smiles> is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC2CCSS2)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.


The molecule <smiles>C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N</smiles> is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion.


The molecule <smiles>CCCCC/C=C\\[C@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11S)-11-hydroperoxylinoleate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as diacyl lipopeptide .


The molecule <smiles>C[C]=O</smiles> <smiles>C[C]=O</smiles> is an organic radical derived from  acetaldehyde. It has the role of human xenobiotic metabolite . Its functional parent is acetaldehyde . It is also related to or classified as organic radical .


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


The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. It derives from a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxodeoxycholoyl-CoA(4-).


The molecule <smiles>CC1=CC(=C(C(=C1)C)C(=O)[O-])C</smiles> is a trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoate. It is a conjugate base of a 2,4,6-trimethylbenzoic acid.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCO)O</smiles> is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-CoA(4-).


The molecule <smiles>CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O</smiles> is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).


The molecule <smiles>C[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)C(C)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)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>[O-]C(=O)C(Cl)(Cl)Cl</smiles> <smiles>[O-]C(=O)C(Cl)(Cl)Cl</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1CCC2C(C1)C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.


The molecule <smiles>C(CN)C(=O)O</smiles> is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=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 (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA.


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\[O-])/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is a dicarboxylic acid dianion and an oxime anion. It is a conjugate base of an isonocardicin A(1-).


The molecule <smiles>C=1C=CC=C(C1C)OS([O-])(=O)=O</smiles> <smiles>C=1C=CC=C(C1C)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


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-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 6-bromo-2-naphthyl group. It has a role as a chromogenic compound. It is an organobromine compound, a member of naphthalenes and a beta-D-glucoside. It derives from a 6-bromo-2-naphthol.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid.


The molecule <smiles>CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+).


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCCCCCN)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.


The molecule <smiles>C[C@H]1CCCC(=O)CCC\C=C\C2=CC(OCCCCC(O)=O)=CC(O)=C2C(=O)O1</smiles> <smiles>C[C@H]1CCCC(=O)CCC\C=C\C2=CC(OCCCCC(O)=O)=CC(O)=C2C(=O)O1</smiles> is A macrolide that is an immunizing hapten of the mycotoxin zearalenone which incorporates a carboxylated five-carbon long aliphatic spacer arm through the oxygenated quasi-distal position at C-14. It has the role of hapten . Its functional parent is zearalenone . It is also related to or classified as macrolide  . It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-pentaglycyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is a phosphatidylcholine 24:0, a tetradecanoate ester and a decanoate ester.


The molecule <smiles>CCCC=O</smiles> is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has a role as a food colouring, a histological dye and a two-colour indicator. It contains an indigo carmine(2-).


The molecule <smiles>CCNc1nc(Cl)nc(NCC)n1</smiles> <smiles>CCNc1nc(Cl)nc(NCC)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as chloro-1,3,5-triazine , diamino-1,3,5-triazine .


The molecule <smiles>C[C@@H](C=O)C(=O)[O-]</smiles> is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde.


The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative.


The molecule <smiles>C(C(=O)C(=O)[O-])[C@](CC(=O)[O-])(C(=O)[O-])O</smiles> is a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.


The molecule <smiles>CCC1=NN(C(C1)(C2=CC=C(C=C2)Br)O)C(=O)C3=CC(=CC=C3)Br</smiles> <smiles>CCC1=NN(C(C1)(C2=CC=C(C=C2)Br)O)C(=O)C3=CC(=CC=C3)Br</smiles> is (3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has a role as a human metabolite and a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2,6-bisphosphate(4-).


The molecule <smiles>O1[C@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. Its functional parent is N-acetyl-alpha-D-galactosamine . Its functional parent is N-acetyl-D-galactosaminitol . It is also related to or classified as glycosyl alditol derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.


The molecule <smiles>C1=CC(=O)NC(=C1C(=O)O)O</smiles> is a member of pyridines. It derives from a nicotinic acid. It is a conjugate acid of a 2,6-dihydroxynicotinate.


The molecule <smiles>N1([O])C(C(CC1(C)C)C#N)(C)C</smiles> <smiles>N1([O])C(C(CC1(C)C)C#N)(C)C</smiles> is 3-cyano-PROXYL. Its functional parent is PROXYL . It is also related to or classified as aminoxyls , pyrrolidinecarbonitrile .


The molecule <smiles>COC1=C(C=CC(=C1)C=C)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate, a monomethoxybenzene and a member of styrenes. It derives from a catechol. It is a conjugate acid of a 4-vinylguaiacol sulfate(1-).


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


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-).


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-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>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCC2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.


The molecule <smiles>O=C(O)[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)C)NC1</smiles> <smiles>O=C(O)[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)C)NC1</smiles> is A-72363 A-2.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CCCCCCCC/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 a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.


The molecule <smiles>C[C@H]1CCCC(CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1)NOCCCCCC(O)=O</smiles> <smiles>C[C@H]1CCCC(CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1)NOCCCCCC(O)=O</smiles> is A macrolide that is an immunizing hapten of the mycotoxin zearalenone which incorporates a carboxylated[(5-carboxypentyl)oxy]imino spacer arm through the carbonyl function at C-7. It has the role of hapten . Its functional parent is zearalenone . It is also related to or classified as macrolide  . It is also related to or classified as oxo carboxylic acid .


The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCN)C</smiles> is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound.


The molecule <smiles>C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O)O</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromones, a disaccharide derivative, a member of phenols and a rutinoside.


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-methionine. It derives from a L-aspartic acid and a L-methionine.


The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](C=C1)O)O)C)C)CC(C)C</smiles> <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](C=C1)O)O)C)C)CC(C)C</smiles> is Amiaspochalasin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-40646. 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](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14344. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NCCCCCN)/C=C/C1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(NCCCCCN)/C=C/C1=CC(OC)=C(O)C=C1</smiles> is Feruloylcadaverine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.


The molecule <smiles>[H]C(=CC1=CC=C(O)C(O)=C1)C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)C([H])=CC3=CC=C(O)C(O)=C3)C2OC(=O)C([H])=CC4=CC=C(O)C(O)=C4</smiles> <smiles>[H]C(=CC1=CC=C(O)C(O)=C1)C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)C([H])=CC3=CC=C(O)C(O)=C3)C2OC(=O)C([H])=CC4=CC=C(O)C(O)=C4</smiles> is A carboxylic ester that is the triester obtained by the condensation of the hydroxy groups at positions 3, 4, and 5 of (-)-quinic acid with the carboxy group of caffeic acid. It has the role of antiviral agent . It has the role of anti-HIV agent . It has the role of nootropic agent . It has the role of anti-inflammatory agent . Its functional parent is (-)-quinic acid . Its functional parent is caffeic acid . It is also related to or classified as catechols  . It is also related to or classified as cinnamate ester , cyclitol carboxylic acid .


The molecule <smiles>[H][C@]12CCC(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> <smiles>[H][C@]12CCC(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C20H32O2. It has the role of fungal metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  . It is also related to or classified as polycyclic olefin , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>O=C(N)NC(C(=O)[O-])C(C)C</smiles> <smiles>O=C(N)NC(C(=O)[O-])C(C)C</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-valine; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion  .


The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(CCC(=C[C@@H]2O)C)[H])C</smiles> <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(CCC(=C[C@@H]2O)C)[H])C</smiles> is erinacol. It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is the D-enantiomer of allopyranose. It has the role of antioxidant . It is also related to or classified as D-allose  . It is also related to or classified as allopyranose  .


The molecule <smiles>CC(=O)N[C@@H](CSO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CSO)C(O)=O</smiles> is an L-cysteine derivative that is L-cysteine in which the thiol and amino groups are replaced by hydroxysulfanediyl and acetylamino groups, respectively. It is a conjugate acid of N-acetyl-S-hydroxy-L-cysteine(1-) . It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as SO-thioperoxol  .


The molecule <smiles>O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)C=CC3=CC=C(O)C(O)=C3)C=CC4=CC=C(O)C(O)=C4</smiles> <smiles>O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)C=CC3=CC=C(O)C(O)=C3)C=CC4=CC=C(O)C(O)=C4</smiles> is A 3,4,5-tricaffeoylquinic acid in which the double bonds adopt (E)-configuration. It is also related to or classified as 3,4,5-tricaffeoylquinic acid  .


The molecule <smiles>CC(=O)N[C@@H](CSO)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CSO)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-hydroxy-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .


The molecule <smiles>OC=1C=CC=CC1C=NCC(N=CC=2C=CC=CC2O)C</smiles> <smiles>OC=1C=CC=CC1C=NCC(N=CC=2C=CC=CC2O)C</smiles> is salpn is used as a fuel additive as a metal deactivator in motor oils. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C=1C=CC=CC1)[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]</smiles> <smiles>C(C=1C=CC=CC1)[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]</smiles> is (R)-N-acetyl-S-benzyl-L-cysteine sulfoxide(1-). It is also related to or classified as sulfoxide  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of mannopyranose. It is also related to or classified as L-mannose  . It is also related to or classified as mannopyranose  .


The molecule <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-benzyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .


The molecule <smiles>FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=CC=C(C=N3)C#N)C=C2)C=C1</smiles> <smiles>FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=CC=C(C=N3)C#N)C=C2)C=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetic acid with the amino group of 6-[(3-amino-1H-pyrazol-1-yl)methyl]pyridine-3-carbonitrile. It is a selective, orally available T-type calcium channel blocker that is being studied as a potential new treatment in epilepsy. It has the role of T-type calcium channel blocker . It has the role of anticonvulsant . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as benzenes , pyrazoles , pyridines , cyclopropanes .


The molecule <smiles>CC(C)(C)NC(=O)CN1CCC(CNC(=O)C2=CC(Cl)=CC(F)=C2)CC1</smiles> <smiles>CC(C)(C)NC(=O)CN1CCC(CNC(=O)C2=CC(Cl)=CC(F)=C2)CC1</smiles> is ulixacaltamide. It has the role of T-type calcium channel blocker . It has the role of non-narcotic analgesic . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , piperidines , monochlorobenzenes .


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A D-allose in open-chain form. It is also related to or classified as D-allose  . It is also related to or classified as aldehydo-allose  .


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)OS(=O)(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)OS(=O)(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of 25-hydroxyvitamin D3 sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


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


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> is the 5beta-stereoisomer of bufol. It has the role of animal metabolite . It has the role of human urinary metabolite . It is also related to or classified as bufol  .


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


The molecule <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])=CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])=CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> is 4,4,24-trimethyl-5alpha-cholesta-8,14,24(28)-triene-3beta-ol. Its functional parent is eburicol . It is also related to or classified as Delta(14) steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C=O)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C=O)C)C</smiles> is 32-ketoeburicol. Its functional parent is eburicol . It is also related to or classified as 14alpha-formyl steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])CO)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])CO)C)C</smiles> is 32-hydroxyeburicol. Its functional parent is eburicol . It is also related to or classified as 14alpha-hydroxymethyl steroid  . It is also related to or classified as 3beta-sterol  .


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


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of aldehydo-mannose. It is also related to or classified as L-mannose  . It is also related to or classified as aldehydo-mannose  .


The molecule <smiles>O1CC=CC(C1(O)C(O)O)=O</smiles> <smiles>O1CC=CC(C1(O)C(O)O)=O</smiles> is antibiotic produced by some fungi. It is also related to or classified as anhydrohexose  .


The molecule <smiles>NCCCC[C@H](NC(=O)CN)C(O)=O</smiles> <smiles>NCCCC[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-lysine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


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


The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Gly-Lys; major species at pH 7.3. It is a conjugate acid of Gly-Lys . It is also related to or classified as peptide cation .


The molecule <smiles>Cl.[H]C(O)(CC(=O)[O-])C[N+](C)(C)C</smiles> <smiles>Cl.[H]C(O)(CC(=O)[O-])C[N+](C)(C)C</smiles> is levocarnitine chloride. It has the role of anti-inflammatory agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of demethyllactenocin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methyldocosane. It has the role of animal metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C)O)[NH+](C)C)O)O[C@H]2[C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]3O[C@@H]([C@H]([C@H]([C@H]3OC)O)O)C)C)=O)C)CC=O</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C)O)[NH+](C)C)O)O[C@H]2[C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]3O[C@@H]([C@H]([C@H]([C@H]3OC)O)O)C)C)=O)C)CC=O</smiles> is lactenocin(1+). Its functional parent is demethyllactenocin(1+) . It is also related to or classified as macrolide  .


The molecule <smiles>C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl</smiles> <smiles>C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid , monochlorobenzenes , non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>N[C@@H](CC1=CC=C(Cl)C=C1)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(Cl)C=C1)C(=O)NCC(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of 4-chloro-L-phenylalanine with the amino group of glycine. Its functional parent is glycine . Its functional parent is 4-chloro-L-phenylalanine . It is also related to or classified as dipeptide  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of aldehydo-mannose. It is also related to or classified as D-mannose  . It is also related to or classified as aldehydo-mannose  .


The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor. Its functional parent is L-leucine . Its functional parent is N-formyl-L-methionine . Its functional parent is L-phenylalanine . It is a conjugate acid of N-formyl-L-methionyl-L-leucyl-L-phenylalaninate . It is also related to or classified as tripeptide  .


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


The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-leucyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C(/C(=C(/[H])\C)/[NH3+])(=O)[O-]</smiles> <smiles>C(/C(=C(/[H])\C)/[NH3+])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as (S)-carnitinamide chloride  .


The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12</smiles> <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has the role of protein kinase agonist . Its functional parent is 3',5'-cyclic AMP .   It is also related to or classified as organochlorine compound  . It is also related to or classified as 3',5'-cyclic purine nucleotide , aryl sulfide , adenyl ribonucleotide .


The molecule <smiles>NC(=N)NO</smiles> <smiles>NC(=N)NO</smiles> is A member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has the role of antiviral agent . It has the role of antineoplastic agent . Its functional parent is guanidine . Its functional parent is carbamimidoylazanium . It is also related to or classified as guanidines , one-carbon compound .


The molecule <smiles>NC(=[NH2+])NO</smiles> <smiles>NC(=[NH2+])NO</smiles> is A guanidinium ion that is the conjugate acid of N-hydroxyguanidine, resulting from the protonation of the imine nitrogen; Major species at pH 7.3. Its functional parent is guanidinium . It is a conjugate acid of N-hydroxyguanidine . It is also related to or classified as guanidinium ion  .


The molecule <smiles>[NH3+]C(COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic alpha-D-glucoside that is a branched decasaccharide derivative consisting of alpha-L-rhamnosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-glucosyl residues linked sequentially (1->3) and (1->4), to the alpha-D-glucosyl residue at the reducing end are also linked alpha-L-rhamnosyl and beta-D-glucosyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end Glc residue allows for efficient conjugation to a carrier protein. It has the role of antigen . It is also related to or classified as alpha-D-glucoside  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OCCN)[C@@H]3OC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[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](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OCCN)[C@@H]3OC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic alpha-L-rhamnoside consisting of a linear trisaccharide of beta-D-glucosyl, beta-D-glucosyl and 2-O-acetyl-alpha-L-rhamnosyl residues linked sequentially (1->6) and (1->3), to the beta-D-glucosyl residue are also linked alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end RhaNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A L-gulopyranose with a beta-configuration. It is also related to or classified as L-gulopyranose  .


The molecule <smiles>CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> <smiles>CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> is NNC 55-0396 (free base). It has the role of T-type calcium channel blocker . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of potassium channel blocker . It has the role of neuroprotective agent . It has the role of apoptosis inducer .   It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , tetralins , cyclopropanecarboxylate ester , tertiary amino compound .


The molecule <smiles>Cl.Cl.CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> <smiles>Cl.Cl.CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> is the dihydrochloride salt of NNC 55-0396. It is a stable analogue of mibefradil and a highly selective T-type calcium channel blocker. It has the role of T-type calcium channel blocker . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of potassium channel blocker . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)C([NH3+])CCS</smiles> <smiles>O=C(OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)C([NH3+])CCS</smiles> is L-homocysteinyl-AMP  zwitterion. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as zwitterion  .


The molecule <smiles>COC1=CC=C(C=C1OC)C1=NC2=C(N=CN2C2=CC=C(N3CCN(C)CC3)C(=C2)[N+]([O-])=O)C(=N1)C(N)=O</smiles> <smiles>COC1=CC=C(C=C1OC)C1=NC2=C(N=CN2C2=CC=C(N3CCN(C)CC3)C(=C2)[N+]([O-])=O)C(=N1)C(N)=O</smiles> is A member of the clas of purines that is 9H-purine substituted by 3,4-dimethoxyphenyl, aminocarbonyl, and 4-(4-methylpiperazin-1-yl)-3-nitrophenyl groups at positions 2, 6 and 9, respectively. It is an inhibitor of EGFR and a potential anticancer agent. It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as primary carboxamide  . It is also related to or classified as purines , C-nitro compound , N-arylpiperazine , N-methylpiperazine , dimethoxybenzene .


The molecule <smiles>[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has the role of human metabolite . It is also related to or classified as O-phosphonatooxyserine(2-)  .


The molecule <smiles>NC1=C(N=CN1C1=CC=C(N2CCOCC2)C(F)=C1)C#N</smiles> <smiles>NC1=C(N=CN1C1=CC=C(N2CCOCC2)C(F)=C1)C#N</smiles> is A member of the class of monofluorobenzenes that is benzene substituted by 5-amino-4-cyano-1H-imidazol-1-yl, fluoro, and morpholin-4-yl groups at positions 1, 3 and 4, respectively. It is also related to or classified as nitrile  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aminoimidazole , morpholines , primary amino compound .


The molecule <smiles>ClC=1C=CC(=CC1)C2=NC(=CS2)CCN=C(O)CCC</smiles> <smiles>ClC=1C=CC(=CC1)C2=NC(=CS2)CCN=C(O)CCC</smiles> is azoramide. It has the role of neuroprotective agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CC(O)C=3C=CC=CC3)CC2C)CC</smiles> <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CC(O)C=3C=CC=CC3)CC2C)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 2-(4-anilino-3-methylpiperidin-1-yl)-1-phenylethanol with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It is also related to or classified as anilide  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as benzyl alcohols , piperidines , tertiary amino compound .


The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the D-enantiomer of gulopyranose. It is also related to or classified as D-gulose  . It is also related to or classified as gulopyranose  . It is also related to or classified as D-aldohexose .


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C</smiles> is A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has the role of central nervous system stimulant . It has the role of sympathomimetic agent . It has the role of adrenergic uptake inhibitor . It has the role of xenobiotic . It has the role of local anaesthetic . It has the role of sodium channel blocker . It has the role of vasoconstrictor agent . It has the role of serotonin uptake inhibitor . It has the role of dopamine uptake inhibitor . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of environmental contaminant . It is also related to or classified as methyl ester  . It is also related to or classified as benzoate ester , tropane alkaloid , tertiary amino compound .


The molecule <smiles>ClC1=C(N)C=C(S(=O)(=O)NCCC#N)C=C1</smiles> <smiles>ClC1=C(N)C=C(S(=O)(=O)NCCC#N)C=C1</smiles> is N1-(2-cyanoethyl)-3-amino-4-chlorobenzene-1-sulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


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


The molecule <smiles>OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of fructopyranose. It is also related to or classified as L-fructose  . It is also related to or classified as fructopyranose  .


The molecule <smiles>ClC=1C=C(C(=O)N(C2C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC2)C)C=CC1Cl</smiles> <smiles>ClC=1C=C(C(=O)N(C2C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC2)C)C=CC1Cl</smiles> is U-47700-d6. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-fructopyranose in which the anomeric centre has beta-configuration. It is also related to or classified as D-fructopyranose  .


The molecule <smiles>S1C=C(C2=C(C(=NC(=C2C(O)=O)C)C)C(O)=O)C=C1</smiles> <smiles>S1C=C(C2=C(C(=NC(=C2C(O)=O)C)C)C(O)=O)C=C1</smiles> is 2,6-dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>ClC1=CC=C(C=C1)C(ON=C(N)C2=CC=C([N+]([O-])=O)C=C2)=O</smiles> <smiles>ClC1=CC=C(C=C1)C(ON=C(N)C2=CC=C([N+]([O-])=O)C=C2)=O</smiles> is O1-(4-chlorobenzoyl)-4-nitrobenzene-1-carbohydroximamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>S1C(C=2NC(=O)C(=C(C2)C=3OC=CC3)C#N)=CC=C1</smiles> <smiles>S1C(C=2NC(=O)C(=C(C2)C=3OC=CC3)C#N)=CC=C1</smiles> is 4-(2-furyl)-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> is aldehydo-L-gulose. It is also related to or classified as L-gulose  . It is also related to or classified as aldehydo-gulose  .


The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C(O)=O</smiles> <smiles>FC(F)(F)C1=C(C=NC=C1)C(O)=O</smiles> is 4-(trifluoromethyl)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is the open-chain form of D-fructose. It is also related to or classified as D-fructose  . It is also related to or classified as keto-fructose  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]%10NC(C)=O)[C@@H]9OC(C)=O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]%10NC(C)=O)[C@@H]9OC(C)=O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched pentadecasaccharide derivative consisting of three beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the adjacent unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched decasaccharide derivative consisting of two beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the other unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen . It is also related to or classified as beta-D-glucoside  .


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


The molecule <smiles>[H]C(=O)C(CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)C(CCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-formylglutaric acid. It is also related to or classified as dicarboxylic acid dianion  .


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


The molecule <smiles>[H]C(=O)[C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)[C@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-formylglutarate(2-) that has S-configuration. It is also related to or classified as 2-formylglutarate(2-)  .


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


The molecule <smiles>C(CCCCCCC[C@@H]([C@@H]1[C@@H](/C=C\CCCCC)O1)O)([O-])=O</smiles> <smiles>C(CCCCCCC[C@@H]([C@@H]1[C@@H](/C=C\CCCCC)O1)O)([O-])=O</smiles> is (10R,11R)-epoxy-(9S)-hydroxy-(12Z)-octadecenoate(1-).  It is also related to or classified as epoxide  . It is also related to or classified as octadecanoid anion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched pentasaccharide derivative consisting of two glucose residues, two rhamnose residues (out of which one is acetylated at the 2nd position) and one N-acetylglucosamine residue with at the reducing end an aminoethyl linker allowing for efficient conjugation to a carrier protein. The basic structure (i.e. without the linker) is the pentasaccharide repeat unit of the O25B major serotype within the extraintestinal pathogenic E. coli (ExPEC) group which expresses a unique O-antigen. It has the role of antigen . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> is keto-L-fructose. It is also related to or classified as L-fructose  . It is also related to or classified as keto-fructose  .


The molecule <smiles>CC\C=C\CCOC(=O)CC(C)C</smiles> <smiles>CC\C=C\CCOC(=O)CC(C)C</smiles> is A 3-hexenyl isovalerate in which the double bond adopts trans-configuration. It has the role of plant metabolite . It is also related to or classified as 3-hexenyl isovalerate  .


The molecule <smiles>CCN1C(CC2=CSC(N)=N2)=NN=C1SCC1=CC(=CC=C1)C(=O)NC1=C(C)C(C)=CC=C1</smiles> <smiles>CCN1C(CC2=CSC(N)=N2)=NN=C1SCC1=CC(=CC=C1)C(=O)NC1=C(C)C(C)=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzoic acid with the amino group of 2,3-dimethylaniline. It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as benzamides , benzenes , triazoles , 1,3-thiazoles , primary amino compound .


The molecule <smiles>OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of fructofuranose. It is also related to or classified as L-fructose  . It is also related to or classified as fructofuranose  .


The molecule <smiles>[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-phospho-beta-D-ribosylamine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>C1([C@@H]2O[C@@H]([C@@H](O)C([C@H]2O)=O)CO)=C(C3=C(OC(C4=CC=C(O)C=C4)=CC3=O)C=C1[O-])O</smiles> <smiles>C1([C@@H]2O[C@@H]([C@@H](O)C([C@H]2O)=O)CO)=C(C3=C(OC(C4=CC=C(O)C=C4)=CC3=O)C=C1[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructopyranose 1-phosphate. Its functional parent is beta-D-fructopyranose . It is also related to or classified as D-fructopyranose 1-phosphate  .


The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is isoorientin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .


The molecule <smiles>C12=C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)C=C(C(=C2O)[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> <smiles>C12=C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)C=C(C(=C2O)[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> is major species at pH 7.3. It is a conjugate acid of 3''-oxohomoorientin(2-) . It is also related to or classified as phenolate anion .


The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41</smiles> <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41</smiles> is conjugate acid of 17-O-acetylajmaline. It is a conjugate acid of 17-O-acetylajmaline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O1[C@]([C@H](O)C(=O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> <smiles>O1[C@]([C@H](O)C(=O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion .