The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C=C(N=C1)CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has a role as a human urinary metabolite. It is a tautomer of a 1-methylhistidine.


The molecule <smiles>C(CCCCNC(/C=C/CCCCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> <smiles>C(CCCCNC(/C=C/CCCCCCCCCC/C=C/C[C@@H](C)O)=O)([O-])=O</smiles> is wortmanamide B(1-). It is also related to or classified as secondary alcohol  . It is also related to or classified as nonaketide  .


The molecule <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O</smiles> is an octadecenoic acid with a double bond at C-9. It has the role of plant metabolite . It is a conjugate acid of octadec-9-enoate . It is also related to or classified as octadecenoic acid .


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)O</smiles> is a parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has a role as an antibacterial drug. It is a conjugate acid of a ceftizoxime(1-).


The molecule <smiles>CC(=O)CCCCC=C</smiles> is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C=C(C=N2)C3=CC=C(C=C3)O)C4=C1C=CN=C4</smiles> is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCC(=O)OCC</smiles> is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.


The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C([O-])=O</smiles> <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of stellatic acid arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C</smiles> is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a N,N'-diacetylchitobiosyldiphosphonatodolichol(2-).


The molecule <smiles>CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O</smiles> is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.


The molecule <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(CC)C)=CC=C1</smiles> <smiles>O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(CC)C)=CC=C1</smiles> is N-(4-Butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as furans , aromatic amide .


The molecule <smiles>C1C(N=C(S1)N)C(=O)O</smiles> is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is a member of 1,3-thiazoles and a sulfur-containing amino acid. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.


The molecule <smiles>C(CC=[NH+]CCC[NH3+])C[NH3+]</smiles> is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.


The molecule <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O</smiles> <smiles>C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion and the conjugate base of octacosanoic acid (montanic acid), arising from deprotonation of the carboxy group. It is also related to or classified as ultra-long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 28:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is N(2)-succinyl-L-glutamic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of N-(3-carboxylatopropanoyl)-L-glutamate(3-) . It is also related to or classified as N-acyl-L-glutamic acid , tricarboxylic acid .


The molecule <smiles>OC(C(O)C/C=C\C/C=C\CC)C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>OC(C(O)C/C=C\C/C=C\CC)C/C=C\C/C=C\CCCC(O)=O</smiles> is 11,12-DiHETE. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is a L-threonine derivative phosphorylated at the side-chain hydroxy function. It has a role as an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonato-L-threonine(2-).


The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C</smiles> is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. 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(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-CoA(4-).


The molecule <smiles>CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide).


The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.


The molecule <smiles>C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C</smiles> is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-).


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)N1N=NC2C1C1=CC=CC=C1N(CC1=C2C=CC=C1)C(=O)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)N1N=NC2C1C1=CC=CC=C1N(CC1=C2C=CC=C1)C(=O)CCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A  carbohydrate derivative formed from a tetra-acetyl-N-azidoacetylmannosamine (AC4ManNAz) linked through a dibenzylcyclooctyl group (DBCO) to the triacylipopeptide N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys (Pam3CSK4; CHEBI:134411). Commonly abbreviated to MDP, it has been developed as an artificial neoantigen on tumour cells to enhance tumour immunogenicity, able to significantly improve the response and the clinical outcome of immune checkpoint inhibitors (ICIs). It has the role of neoantigen . It has the role of epitope . It is also related to or classified as carbohydrate derivative .


The molecule <smiles>C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has a role as a metabolite, an antimalarial, a neuroprotective agent, a hepatoprotective agent and an antioxidant. It is a member of catechols, a beta-D-glucoside and a benzoate ester.


The molecule <smiles>CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C</smiles> is a nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. It has a role as a mitochondrial respiratory-chain inhibitor and an antifungal agent. It is a macrodiolide, a member of formamides, a member of benzamides and a member of phenols.


The molecule <smiles>Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1</smiles> <smiles>Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1</smiles> is A  dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has the role of antimutagen . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>CC(=C)CCOP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.


The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3 It is an enantiomer of a 3-hydroxy-L-kynurenine zwitterion.


The molecule <smiles>Oc1cc(=O)oc2ccccc12</smiles> <smiles>Oc1cc(=O)oc2ccccc12</smiles> is A hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of 4-hydroxycoumarin(1-) . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(/C=C/C=C(/C(=O)O)\\[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a 2-oxohept-4-ene-1,7-dioate.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCC(=O)O)O</smiles> is a monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has a role as a metabolite. It is a monocarboxylic acid, a thromboxanes B and a secondary alcohol. It derives from a thromboxane B1.


The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.


The molecule <smiles>ClC=1C=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C(Cl)C1N</smiles> <smiles>ClC=1C=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C(Cl)C1N</smiles> is 3-(4-Amino-3,5-dichlorobenzoyl)-2-(3-amino-3-oxopropyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent . It is also related to or classified as benzoylpyrazole  .


The molecule <smiles>[O-]P([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite.


The molecule <smiles>NC(CC(O)=O)C(O)=O</smiles> <smiles>NC(CC(O)=O)C(O)=O</smiles> is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent. It has the role of fundamental metabolite . It is a conjugate acid of aspartate . It is a conjugate acid of aspartate(1-) . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O</smiles> is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid.


The molecule <smiles>CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1OC(OC(C)=O)[C@@H](NC(=O)N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is A monosaccharide derivative that is D-mannosamine in pyranose form with an azidocarbonyl group substituted on nitrogen and all hydroxy groups acetylated. It can be used to introduce  an azido group in living cells which can be metabolized to N-azido acetylneuramic acid and eventually incorporated into the glycoproteins and glycolipids on the cell surface, while exhibiting very low toxicity. It has the role of immunogen . Its functional parent is D-mannosamine . It is also related to or classified as azide  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[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)C)O)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).


The molecule <smiles>O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)C=3C=4C(N=C(O)C3)=CC=CC4</smiles> <smiles>O=C(N1CCN(C2=C(C(=CC=C2)C)C)CC1)C=3C=4C(N=C(O)C3)=CC=CC4</smiles> is 4-[4-(2,3-Dimethylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>CC1=NC=CC2=C1NC3=CC=CC=C23</smiles> is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-).


The molecule <smiles>CCOC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.


The molecule <smiles>CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C</smiles> is a cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is a member of cyclopropanes and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]</smiles> <smiles>C#C/C=C\CCCCCCCCCCCC[C@@]1([C@](C1)([H])C(=O)O)[H]</smiles> is cladocroic acid. It is also related to or classified as long-chain fatty acid  .    It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropenyl fatty acid , acetylenic fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C</smiles> is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O</smiles> is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from a beta-ergocryptine. It derives from a hydride of an ergotaman.


The molecule <smiles>C(C(=O)O)N(CC(=O)O)CP(=O)(O)O</smiles> is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.


The molecule <smiles>C1CN1c1nc(nc(n1)N1CC1)N1CC1</smiles> <smiles>C1CN1c1nc(nc(n1)N1CC1)N1CC1</smiles> is tretamine. It has the role of alkylating agent . It has the role of insect sterilant . It is also related to or classified as 1,3,5-triazines .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. 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]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an N-acyl-D-mannosamine 6-phosphate having the N-acyl specified as acetyl. Its functional parent is aldehydo-D-mannosamine . It is a conjugate acid of N-acetyl-D-mannopyranosamine 6-phosphate(2-) . It is also related to or classified as N-acyl-D-mannosamine 6-phosphate  .


The molecule <smiles>CCCCCC/C=C\\CCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC[C@@H]2[C@H]([C@@H](C(O2)O[C@H]3[C@@H]([C@H](OC3O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is a partially-defined glycan and a trisaccharide.


The molecule <smiles>CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\\C=C\\C2=CC(=O)OC2O)/CO)/C</smiles> is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.


The molecule <smiles>COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1</smiles> is A lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has the role of plant metabolite . It is also related to or classified as lignan  .   It is also related to or classified as polyether  . It is also related to or classified as polyphenol , aromatic ether , furofuran .


The molecule <smiles>C([C@@H](COP(=O)([O-])[O-])O)O</smiles> is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate.


The molecule <smiles>[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12</smiles> <smiles>[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12</smiles> is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has the role of metabolite . It is also related to or classified as (8xi)-cinchonan-9-ol  . It is also related to or classified as cinchona alkaloid .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC</smiles> is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear heptasaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino nonasaccharide .


The molecule <smiles>CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N</smiles> is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)[C@@H](C)O)C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin.


The molecule <smiles>[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC</smiles> <smiles>[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC</smiles> is the sulfate salt of ethyl nile blue. It has the role of fluorochrome . It is also related to or classified as organic sulfate salt .


The molecule <smiles>COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has the role of muscle relaxant . It is also related to or classified as indole alkaloid .


The molecule <smiles>[Cl-].[Cl-].O.C=1C=[N+](C=CC1C=2C=C[N+](=CC2)C)C</smiles> <smiles>[Cl-].[Cl-].O.C=1C=[N+](C=CC1C=2C=C[N+](=CC2)C)C</smiles> is paraquat dichloride hydrate. It has the role of herbicide . It has the role of photosystem-I inhibitor . It has the role of neurotoxin . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear octasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end of which is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino decasaccharide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen. It is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine and a tetradecanoate ester.


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide.


The molecule <smiles>CC(C(C(=O)O)N)O</smiles> is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-glucosamine . Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . Its functional parent is 3-O-sulfo-beta-D-galactose . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)COP(=O)(O)OCCN</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>Cc1ccccc1CC#N</smiles> <smiles>Cc1ccccc1CC#N</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. Its functional parent is acetonitrile . It is also related to or classified as nitrile  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)C(O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)C(O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> is Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA.


The molecule <smiles>C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)[O-]</smiles> is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol.


The molecule <smiles>O(C=1C=C(CCC)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCC)C=CC1O)C</smiles> is Dihydroeugenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. Its functional parent is 2'-fucosyllactose . Its functional parent is alpha-L-fucose . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CC(=O)NCCCN1CCCC1=O</smiles> is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones.


The molecule <smiles>C1=CC=CC(=C1Br)O</smiles> <smiles>C1=CC=CC(=C1Br)O</smiles> is 2-bromophenol. It has the role of marine metabolite . It is also related to or classified as bromophenol .


The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C</smiles> is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.


The molecule <smiles>C(CC(=O)NC(CSSCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)[O-])C(C(=O)[O-])[NH3+]</smiles> is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.


The molecule <smiles>OP(O)(=O)CCCl</smiles> <smiles>OP(O)(=O)CCCl</smiles> is A phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has the role of plant growth regulator . It is also related to or classified as phosphonic acids .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-methylbenzoyl-CoA (p-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions. Its functional parent is p-toluate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O</smiles> is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.


The molecule <smiles>S(=O)(=O)(N1CCN(C(=O)C=2C=3C(N=C(O)C2)=CC=CC3)CC1)C=4C(=C(C=C(C4C)C)C)C</smiles> <smiles>S(=O)(=O)(N1CCN(C(=O)C=2C=3C(N=C(O)C2)=CC=CC3)CC1)C=4C(=C(C=C(C4C)C)C)C</smiles> is 4-[4-(2,3,5,6-Tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent . It is also related to or classified as quinolines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@]23[C@H]([C@]1(C)C/C=C(/C)\\C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)OC(=O)CC(C)C)O)OC(=O)C</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.


The molecule <smiles>C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N(2)-phenylacetyl-L-glutamine.


The molecule <smiles>COC1=C(C=C2C=C(NC2=C1)C(=O)N3C=CC4=C5C=C(NC5=C(C=C43)O)C(=O)N6CCC7=C8C=C(NC8=C(C(=C76)O)OC)C(=O)SC)O</smiles> is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.


The molecule <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is A scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-) . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>CC12CCCCC1C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.


The molecule <smiles>C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H](O2)[C@@H]([C@H]5O)O)CO)CO)CO)O)O)O</smiles> is a cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds. It is a cyclic oligosaccharide and a maltodextrin.


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]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]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide comprising beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O)O)O)O)O)O</smiles> is a glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.


The molecule <smiles>C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. It derives from a pyruvic acid.


The molecule <smiles>COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA.


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC(=C4)F)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC(=C4)F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 3-fluorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 3-fluorobenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid glycine conjugate having hyocholic acid as the bile acid component. It has a role as a human metabolite. It derives from a hyocholic acid. It is a conjugate acid of a glycohyocholate.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as rutinoside  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , quercetin O-glucoside .


The molecule <smiles>CC(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O</smiles> is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It derives from a propionic acid.


The molecule <smiles>C(CCC(=O)O)CCN=C(N)N</smiles> is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite.


The molecule <smiles>CNCCCCC(C(=O)O)N</smiles> is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>O1C(C=2C=C([N+]([O-])=O)C=CC2)=CC=C1/C=C(\NC(=O)C3=CC=C(C=C3)C)/C(=O)NCCCN(C)C</smiles> <smiles>O1C(C=2C=C([N+]([O-])=O)C=CC2)=CC=C1/C=C(\NC(=O)C3=CC=C(C=C3)C)/C(=O)NCCCN(C)C</smiles> is CID 2131972. It has the role of anticoronaviral agent . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C(CS(=O)[O-])N</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is a conjugate base of a hypotaurine and a hypotaurine zwitterion.


The molecule <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CC=C</smiles> <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CC=C</smiles> is (Z)-N-(sulfonatooxy)prop-2-enimidothioate. Its functional parent is sinigrin(1-) . It is also related to or classified as (Z)-N-(sulfonatooxy)alkenimidothioate  . It is also related to or classified as imidothioate  .


The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](CC=CC4=O)C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound.


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C</smiles> is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)CO)O)O</smiles> is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).


The molecule <smiles>C(C(=O)[C@H]([C@@H](C(=O)C(=O)[O-])O)O)O</smiles> is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid.


The molecule <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC)=CC2)C=3SC=CC3</smiles> <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC)=CC2)C=3SC=CC3</smiles> is 2-Chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. It has the role of anticoronaviral agent . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4OC([C@H](OC)[C@@H]([C@@H]4O)O)CO)C=C(OC)C=C3C=C2OC(=C1)C</smiles> <smiles>O=C1C2=C(O)C3=C(O[C@@H]4OC([C@H](OC)[C@@H]([C@@H]4O)O)CO)C=C(OC)C=C3C=C2OC(=C1)C</smiles> is Rubrofusarin-6-O-beta-(4-O-methylglucopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.


The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.


The molecule <smiles>Cc1ccc2cc(C)ccc2c1</smiles> <smiles>Cc1ccc2cc(C)ccc2c1</smiles> is A dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has the role of environmental contaminant . It is also related to or classified as dimethylnaphthalene .


The molecule <smiles>CCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCC)N)N</smiles> is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran.


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.


The molecule <smiles>C1=NC2=C(N1)C(=S)N=CN2</smiles> is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.


The molecule <smiles>CC(=O)CC(C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. It derives from a valerate. It is a tautomer of a 2-amino-4-oxopentanoic acid.


The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3</smiles> is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A galactobiose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. Its functional parent is beta-D-galactose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as galactobiose .


The molecule <smiles>O=C1O[C@@H](C[C@H]2O[C@@H]3[C@H](OCO[C@@H]3[C@H](C2(C)C)OC)NC(=O)[C@H](O)[C@@]4(O[C@@H]([C@H](C)C(C4)=C)C)OC)CC1</smiles> <smiles>O=C1O[C@@H](C[C@H]2O[C@@H]3[C@H](OCO[C@@H]3[C@H](C2(C)C)OC)NC(=O)[C@H](O)[C@@]4(O[C@@H]([C@H](C)C(C4)=C)C)OC)CC1</smiles> is Theopederin D. It is also related to or classified as organic heterobicyclic compound , oxacycle .


The molecule <smiles>C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O</smiles> is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2S,3S,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-).


The molecule <smiles>Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions. It is also related to or classified as nitroaniline .


The molecule <smiles>CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC</smiles> is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids. It is a carbamate ester, an enone, an aromatic ether and a member of cyclohexenones.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>NS(=O)(=O)c1nc2ccccc2s1</smiles> <smiles>NS(=O)(=O)c1nc2ccccc2s1</smiles> is 1,3-benzothiazole-2-sulfonamide. It is also related to or classified as sulfonamide  . It is also related to or classified as benzothiazoles .


The molecule <smiles>[Ag+].[O-]N(=O)=O</smiles> <smiles>[Ag+].[O-]N(=O)=O</smiles> is silver(1+) nitrate. It has the role of NMR chemical shift reference compound . It has the role of astringent . It is also related to or classified as silver salt , inorganic nitrate salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CP(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-).


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CDP-choline(1+). It is a conjugate acid of CDP-choline . It is a conjugate acid of CDP-choline(1-) . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C=CCC#N</smiles> <smiles>C=CCC#N</smiles> is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has the role of antifeedant . It has the role of neurotoxin . It has the role of plant metabolite .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as olefinic compound .


The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/C=CC1O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate.


The molecule <smiles>CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C(=CC(=C3)C(=O)O)Br)O)C)C</smiles> is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)S(=O)(=O)[O-]</smiles> is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O</smiles> is A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of CDP-ribitol(2-) . It is also related to or classified as nucleotide-alditol  .


The molecule <smiles>COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O</smiles> is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one.


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


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)O)C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)O.[Cu]</smiles> is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-).


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@@H]5O[C@@H]([C@H]6O[C@@H]7O[C@@H](C)C(C[C@@H]7O[C@@H]6C5)=O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@@H]5O[C@@H]([C@H]6O[C@@H]7O[C@@H](C)C(C[C@@H]7O[C@@H]6C5)=O)C</smiles> is Grincamycin N. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C=O</smiles> is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.


The molecule <smiles>C(CC1CS1)#N</smiles> <smiles>C(CC1CS1)#N</smiles> is 2-(thiiran-2-yl)acetonitrile. It is also related to or classified as epithionitrile  . It is also related to or classified as nitrile  . It is also related to or classified as thiirane  .


The molecule <smiles>C(#CC(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-).


The molecule <smiles>CC[NH2+][C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C.[Cl-]</smiles> is the hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a hydrochloride and an organoammonium salt. It contains a dorzolamide.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)[O-])C4=CC=C(C=C4)OS(=O)(=O)[O-]</smiles> is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.


The molecule <smiles>C1=C[C@@](OC1=O)(CC(=O)[O-])Cl</smiles> is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> is (2R,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C</smiles> is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.


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


The molecule <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne A.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .


The molecule <smiles>Cc1ccc(N)cc1N</smiles> <smiles>Cc1ccc(N)cc1N</smiles> is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has the role of metabolite . Its functional parent is p-toluidine . It is also related to or classified as aminotoluene .


The molecule <smiles>CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)[O-])O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.


The molecule <smiles>O=C1OC(=O)[C@]2(C1=C[C@H]([C@H](CC3=C(C2)C(=O)OC3=O)CC)CC)C</smiles> <smiles>O=C1OC(=O)[C@]2(C1=C[C@H]([C@H](CC3=C(C2)C(=O)OC3=O)CC)CC)C</smiles> is Glaucanic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=C(NC=[NH+]1)C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+).


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O</smiles> is a member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a member of isoquinolines, a dicarboxylic acid monoester, an ethyl ester and a tertiary carboxamide.


The molecule <smiles>CC[C@@H](O)C(O)=O</smiles> <smiles>CC[C@@H](O)C(O)=O</smiles> is an optically active form of 2-hydroxybutyric acid having (R)-configuration. It is a conjugate acid of (R)-2-hydroxybutyrate . It is also related to or classified as 2-hydroxybutyric acid  .


The molecule <smiles>CN(C)C1CSSSC1.C(=O)(C(=O)O)O</smiles> is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C/1\\[C@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CC1=C([N+](=C(C(=[N+]1O)O)CC(C)C)O)O.[Fe].[Fe]</smiles> is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.


The molecule <smiles>CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17. It is a 3beta-hydroxy steroid, a 20-oxo steroid and an enone. It derives from a pregnenolone.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O</smiles> is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has a role as a plant metabolite. It derives from a D-lyxonic acid.


The molecule <smiles>[O-]c1cc(=O)oc2ccccc12</smiles> <smiles>[O-]c1cc(=O)oc2ccccc12</smiles> is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne B.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).


The molecule <smiles>CCCC(CC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


The molecule <smiles>CC(C)C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid.


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)C)C=C2C3=CC=CC=C3NC2=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of oxindoles, a member of pyrroles and a monocarboxylic acid. It derives from a 3-methyleneoxindole.


The molecule <smiles>CCC/C=C/COC(=O)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.


The molecule <smiles>C[C@H](C1=CC=CC=C1)N</smiles> is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.


The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)Cl</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, an organochlorine compound and a tertiary amino compound.


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid.


The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-].[Cl-]</smiles> is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium.


The molecule <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne C.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .


The molecule <smiles>COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O</smiles> is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).


The molecule <smiles>C1=CC2=C(C=C1O)C3=CC(=C(C=C3O2)O)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.


The molecule <smiles>CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has the role of bacterial metabolite . It is a conjugate acid of aklaviketone(1-) . It is also related to or classified as methyl ester  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as p-quinones , polyphenol , carbopolycyclic compound , tetracenomycin , tetracenequinones .


The molecule <smiles>OC1(C2=C(C3=C4C1=NC=CC4=CC(OC)=C3)C=CC(OC)=C2OC)C</smiles> <smiles>OC1(C2=C(C3=C4C1=NC=CC4=CC(OC)=C3)C=CC(OC)=C2OC)C</smiles> is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as polyether  . It is also related to or classified as aporphine alkaloid , aromatic ether .


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.


The molecule <smiles>CC(=O)N[C@H](CCSC)C(=O)[O-]</smiles> is a D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>Cl.BrC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1</smiles> <smiles>Cl.BrC=1C=C2C(N(C(=O)C2NC(=O)C)CCN3CCOCC3)=CC1</smiles> is N-[5-Bromo-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydron;chloride. It has the role of anticoronaviral agent . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne D.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as acetylenic fatty acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is conjugate base of 5-phospho-beta-D-ribosylamine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-phospho-beta-D-ribosylamine.


The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCCCCCNC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. 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(CN)[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid.


The molecule <smiles>[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> <smiles>[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is A C5-cyanine dye having differentially-substituted 2-indolyl units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye .


The molecule <smiles>OC(=O)CCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has the role of human metabolite . It is a conjugate acid of suberate . It is a conjugate acid of suberate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>C1=CC(=C(C=C1C=O)C(=O)O)O</smiles> is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid.


The molecule <smiles>N1C=CN=Cc2ccccc12</smiles> <smiles>N1C=CN=Cc2ccccc12</smiles> is 1,4-benzodiazepine. It is also related to or classified as benzodiazepine , mancude organic heterobicyclic parent .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C</smiles> is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>C[C@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl</smiles> is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop.