The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C</smiles> is the S-vinylacetyl derivative of coenzyme A. Its functional parent is coenzyme A . It is a conjugate acid of vinylacetyl-CoA(4-) . It is also related to or classified as butenoyl-CoA .


The molecule <smiles>C[NH+](C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine.


The molecule <smiles>C(=O)([O-])[O-].[Ca+2]</smiles> is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.


The molecule <smiles>C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> <smiles>C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with (1S,2S,4S)-stereochemistry. It has the role of plant metabolite . It is also related to or classified as dihydrocarveol  .


The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> <smiles>[H][C@@]12C[C@H](OC(C)=O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug .   It is also related to or classified as gamma-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid , sesquiterpene lactone .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->6). It is also related to or classified as galactohexaose .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)N)N)O)N</smiles> is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. It derives from an octadecanoic acid and a dodecanoic acid.


The molecule <smiles>CC(=O)OC(C(CC1=CC=C(C=C1)OC)O)C(CO)O</smiles> is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative.


The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@]([H])(C3)[C@@H](O)C[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](CO)CO5)[C@@H](C)[C@]43[H])[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@]([H])(C3)[C@@H](O)C[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](CO)CO5)[C@@H](C)[C@]43[H])[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as 6alpha-hydroxy steroid , 27-hydroxy steroid , oxaspiro compound , spirostanyl glycoside , organic heterohexacyclic compound , disaccharide derivative .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->4). It is also related to or classified as galactohexaose .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a CMP-sugar having pseudaminic acid as the sugar component. It derives from a pseudaminic acid. It is a conjugate acid of a CMP-pseudaminate.


The molecule <smiles>CCCCC(CC)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).


The molecule <smiles>O=CCc1c[nH]c2ccccc12</smiles> <smiles>O=CCc1c[nH]c2ccccc12</smiles> is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It has the role of human metabolite . It is also related to or classified as indoleacetaldehyde .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is (25R)-5beta-spirostan-3beta-ol . It is also related to or classified as oxaspiro compound , spirostanyl glycoside , organic heterohexacyclic compound , trisaccharide derivative .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->3). It is also related to or classified as galactohexaose .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine.


The molecule <smiles>CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is propionic acid . It is a conjugate acid of propionyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.C(CC(CBr)(C#N)Br)C#N</smiles> is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]</smiles> is vindoline. 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 acetate ester  . It is also related to or classified as vinca alkaloid , organic heteropentacyclic compound , alkaloid ester , tertiary amino compound .


The molecule <smiles>Oc1ccccc1-c1ccccc1</smiles> <smiles>Oc1ccccc1-c1ccccc1</smiles> is A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has the role of environmental food contaminant . It has the role of antifungal agrochemical . It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is (25R)-5beta-spirostan-3beta-ol . It is also related to or classified as oxaspiro compound , spirostanyl glycoside , organic heterohexacyclic compound , disaccharide derivative .


The molecule <smiles>CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has the role of insulin release inhibitor . Its functional parent is alpha-D-galactose . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#22 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#22.


The molecule <smiles>O=C1C=2OC(C=3C=C(O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> <smiles>O=C1C=2OC(C=3C=C(O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C[C@H](CO)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline.


The molecule <smiles>CCCCCCCCC(=O)C</smiles> is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.


The molecule <smiles>CCC[C@@H](C)[C@H](OC(=O)\C=C\c1ccccc1)[C@H](C)[C@H](O)C\C=C\C=C/C(N)=O</smiles> <smiles>CCC[C@@H](C)[C@H](OC(=O)\C=C\c1ccccc1)[C@H](C)[C@H](O)C\C=C\C=C/C(N)=O</smiles> is A cinnamate ester obtained by the formal condensation of the carboxy group of trans-cinnamic acid with the 9-hydroxy group of 7,9-dihydroxy-8,10-dimethyltrideca-2,4-dienamide (the 4R,5S,6R,7R,9E,11Z stereoisomer). It is obtained from the fermentation broth of Bacillus sp.YL-03709B and exhibits antifungal activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antifungal agent . It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enamide  . It is also related to or classified as cinnamate ester .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->6). It is also related to or classified as galactopentaose .


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.


The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]</smiles> is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-).


The molecule <smiles>CCC(O)C([O-])=O</smiles> <smiles>CCC(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as 2-hydroxybutyrates .


The molecule <smiles>Oc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1O</smiles> <smiles>Oc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has the role of geroprotector . It has the role of metabolite . It has the role of biological pigment . It has the role of antineoplastic agent . It has the role of GABA modulator . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of NMDA receptor antagonist . Its functional parent is trans-chalcone . It is a conjugate acid of isoliquiritigenin(1-) . It is also related to or classified as (E)-2'-hydroxy-chalcones  . It is also related to or classified as chalcones  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)C)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)C)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> is A 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->4). It is also related to or classified as galactopentaose .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate acid of a delphinidin(1-).


The molecule <smiles>CSCCS(O)(=O)=O</smiles> <smiles>CSCCS(O)(=O)=O</smiles> is methyl-CoM. It is a conjugate acid of methyl-CoM(1-) . It is also related to or classified as S-substituted coenzyme M .


The molecule <smiles>C(CO)C(CCO)O</smiles> is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane.


The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> is A 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->3). It is also related to or classified as galactopentaose .


The molecule <smiles>CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a coprostanol.


The molecule <smiles>CCC(=O)CC</smiles> is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.


The molecule <smiles>OC[C@H]1OC=C[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC=C[C@@H](O)[C@H]1O</smiles> is A glycal derived from D-galactopyranose. It is also related to or classified as anhydrohexose  . It is also related to or classified as glycal .


The molecule <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O</smiles> is 2-O-caffeoylglucaric acid. Its functional parent is glucaric acid . It is a conjugate acid of 2-O-caffeoylglucarate(2-) . It is also related to or classified as glucaric acid derivative .


The molecule <smiles>[Fe+3].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H]([O-])[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> <smiles>[Fe+3].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H]([O-])[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(/C=C/C(=O)OC2C(C(C(C(C(=O)O)O2)O)O)O)=CC(=C1O)O</smiles> <smiles>COC1=CC(/C=C/C(=O)OC2C(C(C(C(C(=O)O)O2)O)O)O)=CC(=C1O)O</smiles> is 6-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>CC(C)=CCc1cc(cc(CC(O)C(C)=C)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>CC(C)=CCc1cc(cc(CC(O)C(C)=C)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has the role of metabolite . It has the role of platelet aggregation inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>C=1C=C(C=CC1/C=C/C(C2=C(C=C(C=C2O)O)O)=O)OS(O)(=O)=O</smiles> <smiles>C=1C=C(C=CC1/C=C/C(C2=C(C=C(C=C2O)O)O)=O)OS(O)(=O)=O</smiles> is {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid. It is also related to or classified as chalcones  . It is also related to or classified as sulfuric acid derivative .


The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O</smiles> is the L-stereoisomer of sorbose 1-phosphate. It has a role as an algal metabolite. It derives from a L-sorbose. It is a conjugate acid of a L-sorbose 1-phosphate(2-). It is an enantiomer of a D-sorbose 1-phosphate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OCC1OC(O)C(F)C(O)C1O</smiles> <smiles>OCC1OC(O)C(F)C(O)C1O</smiles> is the pyranose form of a 2-deoxy-2-fluorohexose. It is also related to or classified as 2-deoxy-2-fluorohexose .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.


The molecule <smiles>CC(=C)C(O)Cc1cc(cc2C=CC(C)(C)Oc12)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>CC(=C)C(O)Cc1cc(cc2C=CC(C)(C)Oc12)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has the role of metabolite . It has the role of platelet aggregation inhibitor . It is also related to or classified as secondary alcohol  . It is also related to or classified as dihydroxyflavone , extended flavonoid .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO</smiles> is an amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages. Its functional parent is alpha-D-mannose . It is also related to or classified as amino tetrasaccharide .


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


The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate.


The molecule <smiles>CC(=O)CSCCS(O)(=O)=O</smiles> <smiles>CC(=O)CSCCS(O)(=O)=O</smiles> is the S-(2-oxopropyl) derivative of coenzyme M. It is a conjugate acid of 2-oxopropyl-CoM(1-) . It is also related to or classified as S-substituted coenzyme M .


The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N3[C@@H]1O2)N=C(NC4=O)N)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine.


The molecule <smiles>CC(O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> <smiles>CC(O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is (6S)-vomifoliol. It has the role of metabolite . It is also related to or classified as vomifoliol  .


The molecule <smiles>COc1cc(OC)c2c(oc3c4C=CC(C)(C)Oc4c(OC)c(O)c3c2=O)c1OC</smiles> <smiles>COc1cc(OC)c2c(oc3c4C=CC(C)(C)Oc4c(OC)c(O)c3c2=O)c1OC</smiles> is A member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , pyranoxanthones .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O</smiles> is A pentapeptide that consists of one glycyl, two L-alanyl and two D-alanyl residues coupled in sequence. It is also related to or classified as pentapeptide .


The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5)OC)C)O)C)(C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.


The molecule <smiles>OC(=O)CC1OC(=O)C=C1</smiles> <smiles>OC(=O)CC1OC(=O)C=C1</smiles> is A 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of 5-oxo-2,5-dihydro-2-furylacetate . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).


The molecule <smiles>CC(C)(\C=C\C=1C=C2C=CC(=O)OC2=CC1OC3C(C(C(C(C(=O)O)O3)O)O)O)O</smiles> <smiles>CC(C)(\C=C\C=1C=C2C=CC(=O)OC2=CC1OC3C(C(C(C(C(=O)O)O3)O)O)O)O</smiles> is 3,4,5-trihydroxy-6-{[6-(3-hydroxy-3-methylbut-1-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.


The molecule <smiles>[H][C@@]1(CC2=C(O1)C(=O)OC2)[C@]1(C)[C@@]2([H])CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O</smiles> <smiles>[H][C@@]1(CC2=C(O1)C(=O)OC2)[C@]1(C)[C@@]2([H])CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O</smiles> is 7-O-Nicotinoyl scutebarbatine H, (rel). It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>CN(CC(=O)O)C(=N)N</smiles> is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite and a mouse metabolite. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion.


The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol.


The molecule <smiles>ClC1OC1(Cl)Cl</smiles> <smiles>ClC1OC1(Cl)Cl</smiles> is trichloroepoxyethane. It has the role of mouse metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC(=CC=C4)Cl</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC(=CC=C4)Cl</smiles> is N-[(5S,6R,9R)-8-(3-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is 6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel). It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\C=C\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\C=C\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)OP(=O)([O-])[O-])O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose.


The molecule <smiles>CC(C)(C1=CC=CC=C1)OO</smiles> is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is 3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is 6,7-Di-O-nicotinoylscutebarbatine G, (rel). It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O</smiles> is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a streptomycin 6-phosphate.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid.


The molecule <smiles>COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12</smiles> <smiles>COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12</smiles> is 19-hydroxy-8-O-methyltetrangulol. Its functional parent is tetrangulol . It is also related to or classified as tetraphenes .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)C(C1)=C[C@H](O)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@H](O)[C@]2([H])[C@H](C)CCC(=C)C(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)C(C1)=C[C@H](O)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@H](O)[C@]2([H])[C@H](C)CCC(=C)C(C)C</smiles> is A steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has the role of metabolite . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as ergostanoid , steroid saponin , monosaccharide derivative .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\C=C\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\C=C\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N</smiles> is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.


The molecule <smiles>C/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-).


The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane.


The molecule <smiles>[H]C(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H]C(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is (2-trans,6-trans)-farnesal. It is also related to or classified as polyprenal  . It is also related to or classified as farnesal  .


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


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@H](C)CC)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@H](C)CC)C(=O)O2</smiles> is A quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit  antimalarial, cytotoxic and antiviral activities. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is a nicotinamide mononucleotide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a NMN zwitterion.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O</smiles> is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide.


The molecule <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as ether  . It is also related to or classified as organic heterotricyclic compound , dioxanes .


The molecule <smiles>CC[C@H](C)[C@H](N)\C=C\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)\C=C\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)CO)O)O</smiles> is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.


The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)NO</smiles> is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[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]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and alpha-D-mannopyranosyl residues respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=CC=CC=C63)O</smiles> is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.


The molecule <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> is an organic heterotricyclic compound that consists of a  2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as ether  . It is also related to or classified as organic heterotricyclic compound , dioxanes .


The molecule <smiles>[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It is also related to or classified as organic sodium salt .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purine ribonucleoside and a purines D-ribonucleoside. It derives from a beta-D-ribose.


The molecule <smiles>C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C</smiles> is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.


The molecule <smiles>OCCCO</smiles> <smiles>OCCCO</smiles> is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has the role of metabolite . It has the role of protic solvent . It is also related to or classified as propane-1,3-diols .


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of radical scavenger . It has the role of anti-inflammatory agent . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C</smiles> is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>CCCC1=CC(=O)NC(=S)N1</smiles> is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It derives from a uracil.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CO</smiles> is the (2-trans,6-trans)-stereoisomer of  farnesol. It has the role of plant metabolite . It is also related to or classified as farnesol  .


The molecule <smiles>C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether.


The molecule <smiles>CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA having trans-dodec-2-enoyl as the S-acyl group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is trans-2-dodecenoic acid . It is a conjugate acid of trans-dodec-2-enoyl-CoA(4-) . It is also related to or classified as dodecenoyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  .


The molecule <smiles>O=C1C(N[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)[C@]5(O)C6=C(O)C(=C(C)C=C6CC[C@@]5(C(C4=C3O)=O)OC)C(=O)OC</smiles> <smiles>O=C1C(N[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)[C@]5(O)C6=C(O)C(=C(C)C=C6CC[C@@]5(C(C4=C3O)=O)OC)C(=O)OC</smiles> is Arenimycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O</smiles> <smiles>CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O</smiles> is A  tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of radical scavenger . It has the role of anti-inflammatory agent . It has the role of anti-obesity agent . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[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. Its functional parent is hexane-1,6-diamine . It is also related to or classified as benzoic acids , C-nitro compound , N-substituted diamine .


The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2[O-])O)O</smiles> is a phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,4,6-trihydroxybenzophenone.


The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.


The molecule <smiles>[H][C@]12CC[C@@]3(O1)C(=O)C[C@@]1([H])C[C@H](C)CC(=O)[C@@]31CCCN2O</smiles> <smiles>[H][C@]12CC[C@@]3(O1)C(=O)C[C@@]1([H])C[C@H](C)CC(=O)[C@@]31CCCN2O</smiles> is Sieboldine A(rel). It has the role of metabolite . It is also related to or classified as furans , organonitrogen compound .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups.   It is also related to or classified as dipeptide  . It is also related to or classified as N-acyl-beta-D-glucosamine  . It is also related to or classified as benzoic acids , C-nitro compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5S,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC</smiles> is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.


The molecule <smiles>CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1</smiles> <smiles>CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1</smiles> is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has the role of plant metabolite . It is also related to or classified as quinoline alkaloid .


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a polyphenol, an aromatic ester and a methyl ester.


The molecule <smiles>CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123</smiles> <smiles>CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123</smiles> is A terpenoid trilactone found in extracts of Ginkgo biloba. It is also related to or classified as sesquiterpene lactone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=C[C@H]1C\C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1</smiles> <smiles>CC(C)=C[C@H]1C\C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1</smiles> is A monoterpene glycoside that is geraniol-5,10-olide glycosylated at position 1 by a beta-D-glucopyranosyl group. Isolated from the aerial parts of Sibiraea angustata, it exhibits anti-obesity activity. It has the role of metabolite . It has the role of anti-obesity agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as gamma-lactone  . It is also related to or classified as terpene lactone , monosaccharide derivative , monoterpene glycoside .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Iso-ustilaginoidin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.


The molecule <smiles>COc1ccc(C=O)cc1OC</smiles> <smiles>COc1ccc(C=O)cc1OC</smiles> is A dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has the role of antifungal agent . It is also related to or classified as benzaldehydes , dimethoxybenzene .


The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)\C=C\CCCCCCCCCCCCC</smiles> is A hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is also related to or classified as 2-hexadecenal  . It is also related to or classified as trans-2,3-unsaturated fatty aldehyde  .


The molecule <smiles>C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> <smiles>C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)=CCc1cc2c(cc1O)[nH]c1ccc(C)cc21</smiles> <smiles>CC(C)=CCc1cc2c(cc1O)[nH]c1ccc(C)cc21</smiles> is A carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as phenols  . It is also related to or classified as carbazole alkaloid .


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


The molecule <smiles>OS(=O)S(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-).


The molecule <smiles>CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC</smiles> is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a dihydropyridine, a methyl ester, a C-nitro compound and a member of (trifluoromethyl)benzenes.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O</smiles> is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a conjugate acid of O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-) . It is also related to or classified as N-acyl-D-glucosamine 1-phosphate , O-phosphoamino acid , L-serine derivative .


The molecule <smiles>[H][C@]1(CC(=O)OC(C)(O)[C@H](C)N1)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@]1([H])Cc2cccc(O)c2C(=O)O1</smiles> <smiles>[H][C@]1(CC(=O)OC(C)(O)[C@H](C)N1)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@]1([H])Cc2cccc(O)c2C(=O)O1</smiles> is A member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as isocoumarins .


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl.   It is also related to or classified as N-acyl-beta-D-glucosamine  . It is also related to or classified as benzoic acids , C-nitro compound .


The molecule <smiles>CC1=CCCC1(C)C</smiles> <smiles>CC1=CCCC1(C)C</smiles> is A cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is also related to or classified as cycloalkene  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O</smiles> is a glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has a role as an epitope.


The molecule <smiles>C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)O)C)C(=O)CC3)C</smiles> is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol and a sesquiterpenoid.


The molecule <smiles>CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1</smiles> is 1,2-bis(4-hydroxyphenyl)propan-2-ol. It has the role of mouse metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5=CC6=C(C=C5)OCO6</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5=CC6=C(C=C5)OCO6</smiles> is N-[(5S,6R,9R)-8-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@@]2(C)CO</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as terpene lactone , organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide , deoxy oligosaccharide derivative .


The molecule <smiles>C/C(=N\\N=C(N)N)/C=N/N=C(N)N.Cl.Cl</smiles> is a hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone(2+).


The molecule <smiles>C[C@]1([C@@H](CC(=O)O1)O)C[C@](C)(CCCCCCCC/C=C/C=C/C2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. 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@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)CO)O)O)O)O)O</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. It derives from a 2'-fucosyllactose and an alpha-L-fucose.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@]2(C)CO</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as terpene lactone , organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O</smiles> <smiles>CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O</smiles> is A three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide , deoxy oligosaccharide derivative .


The molecule <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1O)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1O)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> is Quercetagetin 3-methyl ether 7-O-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(O)CO</smiles> <smiles>CC(O)CO</smiles> is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has the role of protic solvent . It has the role of allergen . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite .  It is also related to or classified as glycol  . It is also related to or classified as propane-1,2-diols .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O</smiles> is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol.


The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O</smiles> <smiles>[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O</smiles> is A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has the role of antitubercular agent . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic .


The molecule <smiles>NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> <smiles>NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> is 2-(3-amino-3-carboxypropyl)-L-histidine. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-D-galactopyranose. Its functional parent is D-galactopyranose . It is also related to or classified as 2-deoxy-2-fluorohexopyranose  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as terpene lactone , organic heteropentacyclic compound , scalarane sesterterpenoid .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)OC2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)O</smiles> is a disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a 4,5-dehydro-D-glucuronic acid.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O</smiles> is a D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is a tautomer of an alpha-D-galactosamine 1-phosphate zwitterion.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannotriose .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](CCC(COO)=C1CC[C@@H]2C)C(C)=C</smiles> <smiles>[H][C@@]12C[C@@H](CCC(COO)=C1CC[C@@H]2C)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It is also related to or classified as guaiane sesquiterpenoid .


The molecule <smiles>CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1</smiles> <smiles>CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1</smiles> is an organic cation that is the conjugate acid of fingolimod. It is a conjugate acid of fingolimod . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)/C=C/C=O</smiles> is a lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a monomethoxybenzene, an enal and a member of hydroxybiphenyls. It derives from an (E)-cinnamaldehyde.


The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCC=O)C(O)=O</smiles> is A glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. Its functional parent is L-glutamic 5-semialdehyde . It is a conjugate acid of 2-acetamido-5-oxopentanoate . It is also related to or classified as acetamides , glutamic semialdehyde .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. It derives from a glycerol.


The molecule <smiles>CC(O)COP(O)(O)=O</smiles> <smiles>CC(O)COP(O)(O)=O</smiles> is A hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. Its functional parent is propane-1,2-diol . It is a conjugate acid of 2-hydroxypropyl phosphate(2-) . It is also related to or classified as hydroxyalkyl phosphate .


The molecule <smiles>C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](CCC(=C)[C@@]1(CC[C@@H]2C)OO)C(C)=C</smiles> <smiles>[H][C@@]12C[C@@H](CCC(=C)[C@@]1(CC[C@@H]2C)OO)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It is also related to or classified as peroxol  . It is also related to or classified as guaiane sesquiterpenoid .


The molecule <smiles>Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> <smiles>Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has the role of immunosuppressive agent . It has the role of prodrug . It has the role of sphingosine-1-phosphate receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCOCCOC(=O)C</smiles> is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has a role as a metabolite. It is an acetate ester and an ether.


The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C.


The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.


The molecule <smiles>CC1CCC(CC1O)C(C)=C</smiles> <smiles>CC1CCC(CC1O)C(C)=C</smiles> is A p-menthane monoterpenoid that is the dihydro derivative of  carveol. It has the role of acaricide . It has the role of volatile oil component . It has the role of plant metabolite . Its functional parent is carveol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@](C)(OO)C1=CC[C@@H]2C)C(C)=C</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@](C)(OO)C1=CC[C@@H]2C)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug . It is also related to or classified as peroxol  . It is also related to or classified as guaiane sesquiterpenoid .


The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1</smiles> <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1</smiles> is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is a conjugate acid of (S,S)-formoterol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It derives from an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O</smiles> is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+).


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has the role of antioxidant . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of mouse metabolite . It has the role of bacterial metabolite . It has the role of human metabolite . It is a conjugate acid of N-acetylneuraminate . It is also related to or classified as N-acetylneuraminic acids .


The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)C(C)C)C=CC(=C2)F)CC(=O)O</smiles> is a sulindac-based non-steroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug. It derives from an acetic acid.


The molecule <smiles>C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C</smiles> <smiles>C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C</smiles> is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has the role of mutagen . It has the role of carcinogenic agent . It has the role of epitope . It has the role of antimitotic . It is also related to or classified as 2-acetamidofluorenes .


The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](C(=O)O)CC)C(C)C)/C=[N+](/OC)\[O-]</smiles> <smiles>O=C(N[C@H]([C@H](O)[C@H](C(=O)O)CC)C(C)C)/C=[N+](/OC)\[O-]</smiles> is Nitracidomycin B. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)C(C)(O)C(O)=O</smiles> <smiles>CC(=O)C(C)(O)C(O)=O</smiles> is A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has the role of mouse metabolite . Its functional parent is butyric acid . It is a conjugate acid of 2-acetyllactate . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3-oxo monocarboxylic acid , 2-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCC(O)\C=C/C#CC#CC(O)C=C</smiles> <smiles>CCCCCCCC(O)\C=C/C#CC#CC(O)C=C</smiles> is Seselidiol. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus.    It is also related to or classified as polyether  . It is also related to or classified as tetrapeptide  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O</smiles> is a steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1)O)O</smiles> is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.


The molecule <smiles>[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O</smiles> <smiles>[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O</smiles> is A five-membered rhamnonolactone having L-configuration. Its functional parent is rhamnonic acid . It is also related to or classified as rhamnonolactone .


The molecule <smiles>O1C(OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCCCN)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCCCN)N)=O)[C@H]3O</smiles> is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-lysyl ester , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 2-(perfluorohexyl)ethyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .


The molecule <smiles>C1=CC2=CC3=CC=CC3=CC2=C1</smiles> is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is an indacene and a member of s-indacenes.