The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is isobutyric acid . Its functional parent is decanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-).


The molecule <smiles>CC(=O)O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>CC(=O)O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as acetate ester  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> <smiles>CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is also related to or classified as aldehyde  . It is also related to or classified as ergot alkaloid , organic heterotricyclic compound .


The molecule <smiles>CCOC(=O)N1CC(CC1C(=O)O)O</smiles> is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.


The molecule <smiles>OP(=O)(O)OP(=O)(O)O</smiles> is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoacid and an acyclic phosphorus acid anhydride. It is a conjugate acid of a diphosphate(1-).


The molecule <smiles>CC[C@H](N)C(O)=O</smiles> <smiles>CC[C@H](N)C(O)=O</smiles> is an optically active form of alpha-aminobutyric acid having L-configuration. It has the role of human metabolite . It is a conjugate acid of L-2-aminobutyrate . It is also related to or classified as alpha-aminobutyric acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 5-phospho derivative of D-ribitol. Its functional parent is ribitol . It is a conjugate acid of D-ribitol 5-phosphate(2-) . It is also related to or classified as ribitol 5-phosphate .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is isobutyric acid . Its functional parent is dodecanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .    It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone .


The molecule <smiles>CC(=O)O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>CC(=O)O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as acetate ester  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is A UDP-2-acetamido-2-deoxy-D-glucuronate(3-) having alpha-configuration at the anomeric centre. It is also related to or classified as UDP-2-acetamido-2-deoxy-D-glucuronate(3-)  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O</smiles> is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-).


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6' and a 3-methylbut-2-en-1-yl group at position 3'. It has a role as a plant metabolite. It is a member of chalcones and a 2-acyl-4-prenylphloroglucinol. It derives from a trans-chalcone. It is a conjugate acid of a desmethylxanthohumol(1-).


The molecule <smiles>NCCOC[C@H](N)C(O)=O</smiles> <smiles>NCCOC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-serine derivative .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C</smiles> is Quercetin 3-(2''-galloylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of  Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is decanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18.[I-].[I-].[I-].[I-]</smiles> is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+).


The molecule <smiles>O[C@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3R- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[Li+].[Li+].[O-]C([O-])=O</smiles> <smiles>[Li+].[Li+].[O-]C([O-])=O</smiles> is lithium carbonate. It has the role of antimanic drug . It is also related to or classified as lithium salt , carbonate salt .


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]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)O)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages.


The molecule <smiles>C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2</smiles> is the cationic form of 3,7-diaminophenothiazine. It has a role as a fluorochrome. It is an organic heterotricyclic compound and an organic cation.


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O</smiles> is A glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate).  It is also related to or classified as octanoate ester  . It is also related to or classified as glycerophosphoinositol phosphate .


The molecule <smiles>O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> is A ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. Its functional parent is D-ribose . It is a conjugate acid of D-ribose 1,5-bisphosphate(4-) . It is also related to or classified as ribose bisphosphate .


The molecule <smiles>C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O</smiles> is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose.


The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). Its functional parent is aniline . It is also related to or classified as dihydroxypyrrolidine .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a conjugate acid of beta-muricholate . It is also related to or classified as muricholic acids  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 6beta-hydroxy steroid .


The molecule <smiles>O[C@@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@@H](CC\C=C\c1ccccc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3S- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C</smiles> is A cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is also related to or classified as ergot alkaloid , organic cation .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is dodecanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of D-ribose 5-phosphate. It is a conjugate acid of aldehydo-D-ribose 5-phosphate(2-) . It is also related to or classified as D-ribose 5-phosphate .


The molecule <smiles>O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C</smiles> is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is also related to or classified as ergot alkaloid .


The molecule <smiles>CN(C)C1=CC=CC=C1</smiles> is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.


The molecule <smiles>C1=CC(=CC=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It derives from a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate.


The molecule <smiles>C1=CC(=CC=C1OCC(CO)O)Cl</smiles> is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A  resin glycoside that is  the pentasaccharide derivative of  jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is dodecanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO</smiles> is 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13</smiles> <smiles>[H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13</smiles> is A cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is also related to or classified as ergot alkaloid , organic cation .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])CO)O)O</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.


The molecule <smiles>C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O</smiles> is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.


The molecule <smiles>CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O</smiles> is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid.


The molecule <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> <smiles>C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23</smiles> is A cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of dihydrochanoclavine-I aldehyde . It is also related to or classified as ergot alkaloid , organic cation , ammonium ion derivative .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O</smiles> is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is a conjugate base of a 7-methylguanosine 5'-diphosphate.


The molecule <smiles>CCC(C)C(=O)C(O)=O</smiles> <smiles>CCC(C)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has the role of human metabolite . Its functional parent is valeric acid . It is a conjugate acid of 3-methyl-2-oxovalerate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as branched-chain keto acid .


The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[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]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[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]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 6'''-hydroxyneomycin C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-).


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(=O)CO</smiles> is the D-stereoisomer of ribulose. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as ribulose  .


The molecule <smiles>[23Na]</smiles> is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2.


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N</smiles> is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.


The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is kampanol A. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of N-myristoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .


The molecule <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> <smiles>O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> is A diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is A quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 2'''-acetyl-6'''-hydroxyneomycin C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[NH2+][C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl</smiles> is an ammonium ion resulting from the protonation of the amino group of sertraline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sertraline.


The molecule <smiles>C[C@H](OP(O)(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(O)=O)C(O)=O</smiles> is the (S)-enantiomer of 2-phospholactic acid. It is a conjugate acid of 2-phospho-L-lactate . It is a conjugate acid of 2-phosphonato-L-lactate(3-) . It is also related to or classified as 2-phospholactic acid  . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>c1cnc2c(c1)ccc1cccnc21</smiles> <smiles>c1cnc2c(c1)ccc1cccnc21</smiles> is 1,10-phenanthroline. It has the role of EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor . It has the role of EC 2.7.1.1 (hexokinase) inhibitor . It is also related to or classified as phenanthroline  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O</smiles> <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O</smiles> is Phomoarcherin C. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.


The molecule <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> <smiles>O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1</smiles> is A  diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is lisinopril dihydrate. It has the role of antihypertensive agent . It is also related to or classified as hydrate .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4O)O</smiles> is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA.


The molecule <smiles>CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> <smiles>CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is also related to or classified as alanine derivative , C-nitro compound , aryl phosphonate .


The molecule <smiles>NC(CSSCC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CSSCC(N)C(O)=O)C(O)=O</smiles> is A sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has the role of mouse metabolite . It has the role of human metabolite .   It is also related to or classified as organic disulfide  . It is also related to or classified as cysteine derivative , sulfur-containing amino acid .


The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is Phomoarcherin B. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N</smiles> is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO</smiles> is Rotungenic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol . It is also related to or classified as primary amino compound , trihydroxycyclohexanone .


The molecule <smiles>CC(C)CC(C)(C)C</smiles> is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> <smiles>[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41</smiles> is Phomoarcherin A. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O</smiles> is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> is Rotundic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as indolyl carbohydrate , O-acyl carbohydrate .


The molecule <smiles>C1=CC(=C(C=C1[NH3+])Cl)[NH3+]</smiles> is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.


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]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)[O-])O)O)CO)O)O)O)O)O</smiles> is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin I.


The molecule <smiles>[H]C(=O)[C@H](O)COP(O)(O)=O</smiles> <smiles>[H]C(=O)[C@H](O)COP(O)(O)=O</smiles> is D-glyceraldehyde 3-phosphate. It has the role of mouse metabolite . Its functional parent is D-glyceraldehyde . It is a conjugate acid of D-glyceraldehyde 3-phosphate(2-) . It is also related to or classified as glyceraldehyde 3-phosphate  .


The molecule <smiles>C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O</smiles> is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.


The molecule <smiles>O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12</smiles> <smiles>O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12</smiles> is Marinoquinoline F. It has the role of metabolite . It is also related to or classified as pyrroloquinoline  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O</smiles> is 23-Aldehydepomolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as indolyl carbohydrate .


The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O</smiles> is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).


The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br</smiles> is the anionic form of ethyl eosin. It has a role as a fluorochrome. It is an organobromine compound and an organic anion.


The molecule <smiles>O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6</smiles> <smiles>O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6</smiles> is Primflaside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(N)C([O-])=O</smiles> <smiles>CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has the role of metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the 6-O-phospho derivative of D-glucitol. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glucitol . It is a conjugate acid of D-glucitol 6-phosphate(2-) . It is also related to or classified as glucitol phosphate , alditol 6-phosphate .


The molecule <smiles>c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc21</smiles> <smiles>c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc21</smiles> is Marinoquinoline E. It has the role of metabolite . It is also related to or classified as pyrroloquinoline  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Tormentic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC1(C(=O)Nc2ccccc12)c1nccs1</smiles> <smiles>OC1(C(=O)Nc2ccccc12)c1nccs1</smiles> is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has the role of metabolite . Its functional parent is indolin-2-one . It is also related to or classified as tertiary alcohol  . It is also related to or classified as 1,3-thiazoles , oxindoles .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid.


The molecule <smiles>CC1=CC(=CC(=C1O)C/C=C(\\C)/CC(=O)/C=C(/C)\\CCCC(C)C(=O)C(C=C(C)C)O)OC</smiles> is a meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has a role as a metabolite, an antifouling biocide and an antibacterial agent. It is a meroterpenoid, a member of phenols, an aromatic ether, an enone, a secondary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC[C@@H](C)C(=O)C(O)=O</smiles> <smiles>CC[C@@H](C)C(=O)C(O)=O</smiles> is the (R)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of (R)-3-methyl-2-oxovalerate . It is also related to or classified as 3-methyl-2-oxovaleric acid  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1</smiles> <smiles>Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1</smiles> is Marinoquinoline D. It has the role of metabolite . It is also related to or classified as pyrroloquinoline  .


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


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@H](O)[C@H](O)C2(C)C</smiles> is 2beta-hydroxypomolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O</smiles> is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has the role of metabolite . Its functional parent is indole-3-acetonitrile . Its functional parent is gamma-glutamylcysteine . It is also related to or classified as nitrile  .  It is also related to or classified as dipeptide  . It is also related to or classified as indoles , S-conjugate .


The molecule <smiles>CC1=CC2=C(C=C1C)N=CN2</smiles> is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O</smiles> is an amino oligosaccharide (heptadecasaccharide) in which two alpha-D-mannose residues, each of which has linked to it a trisaccharide sequence of two beta-D-galactose residues and an N-acetyl-beta-D-glucosamine residue, are linked (1->4) and (1->6) to the mannose residue of a trisaccharide sequence of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>N[C@H](CO)C(O)=O</smiles> <smiles>N[C@H](CO)C(O)=O</smiles> is the R-enantiomer of serine. It has the role of NMDA receptor agonist . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of D-serinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as serine  .


The molecule <smiles>CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has the role of human metabolite . Its functional parent is glutamic acid . Its functional parent is leucine . It is a conjugate acid of gamma-Glu-Leu(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>C(c1ccccc1)c1nc2ccccc2c2cc[nH]c12</smiles> <smiles>C(c1ccccc1)c1nc2ccccc2c2cc[nH]c12</smiles> is Marinoquinoline C. It has the role of metabolite . It is also related to or classified as pyrroloquinoline  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)C(=C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)C(=C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid F. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(OC(=O)c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as indolyl carbohydrate , O-acyl carbohydrate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C=C/C=C/1\\C2C(=C(C1=O)O)C=CCO2</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterobicyclic compound, an enol, an enone and a cyclic ether.


The molecule <smiles>CC(C)CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> <smiles>CC(C)CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> is A pyrroloquinoline that is 3H-pyrrolo[2,3-c]quinoline substituted by an isobutyl group at position 4. It is a natural product found in Ohtaekwangia kribbensis. It has the role of bacterial metabolite . It is also related to or classified as pyrroloquinoline  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@H](C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@H](C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid E. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1</smiles> <smiles>OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1</smiles> is A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4. It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr.


The molecule <smiles>C[C@H](CCC(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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.


The molecule <smiles>C[C@H](N)C[C@H](N)CC([O-])=O</smiles> <smiles>C[C@H](N)C[C@H](N)CC([O-])=O</smiles> is A diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group. Its functional parent is hexanoate . It is also related to or classified as diamino acid anion .


The molecule <smiles>CCCCCC(=O)/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O</smiles> is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-).


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It derives from a chrysophanol.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21</smiles> is A terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has the role of prodrug . It has the role of xenoestrogen . Its functional parent is 17beta-estradiol . It is also related to or classified as 17beta-hydroxy steroid  .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is Euscaphic acid D. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>COC(=O)c1c[nH]c2ccccc12</smiles> <smiles>COC(=O)c1c[nH]c2ccccc12</smiles> is the methyl ester of indole-3-carboxylic acid. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as indoles .


The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>CC1=CC[C@H](CC1)C2=CCCC(C2)(C)C</smiles> is a sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer). It is a cyclic hydrocarbon and a sesquiterpene.


The molecule <smiles>CCCCCCCCC=O</smiles> <smiles>CCCCCCCCC=O</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is nonanoic acid . It is also related to or classified as n-alkanal  . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as medium-chain fatty aldehyde  .


The molecule <smiles>CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> <smiles>CC1=NC2=CC=CC=C2C2=C1NC=C2</smiles> is A pyrroloquinoline that is 3H-pyrrolo[2,3-c]quinoline substituted by a methyl group at position 4. It is a natural product found in Ohtaekwangia kribbensis and Rapidithrix thailandica. It has the role of bacterial metabolite . It is also related to or classified as pyrroloquinoline  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group. It has a role as a nonionic surfactant.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is Euscaphic acid C. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. Its functional parent is alpha-D-glucose . Its functional parent is 2-deoxystreptamine . It is also related to or classified as aminoglycoside .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (9R)-9-hydroxydecanoic acid. It is a conjugate acid of an ascr#16(1-).


The molecule <smiles>C[C@H](OP(O)([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP(O)([O-])=O)C([O-])=O</smiles> is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is also related to or classified as carboxylic acid dianion , organophosphate oxoanion .


The molecule <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is conjugate base of D-tagaturonic acid. It has the role of Escherichia coli metabolite . It is also related to or classified as tagaturonate .


The molecule <smiles>C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+).


The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C</smiles> <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C</smiles> is ent-4beta,10alpha-dihydroxyaromadendrane. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H](O)[C@@H](N)C(O)=O</smiles> <smiles>C[C@H](O)[C@@H](N)C(O)=O</smiles> is an optically active form of threonine having D-configuration. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of D-threoninate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as threonine  .


The molecule <smiles>C[C@H](C(=O)[O-])[C@@](CC(=O)[O-])(C(=O)[O-])O</smiles> is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is a conjugate base of a (2S,3S)-2-methylcitric acid.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO</smiles> is Euscaphic acid B. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of 6'-oxoparomamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3</smiles> is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is a monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose It has a role as an epitope. It derives from an alpha-L-idopyranose and a (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid.


The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has the role of mouse metabolite . Its functional parent is D-ribulose . It is a conjugate acid of D-ribulose 5-phosphate(2-) . It is also related to or classified as ribulose 5-phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CCC2=C)C1(C)C</smiles> <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CCC2=C)C1(C)C</smiles> is ent-spathulenol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CCC=C(C)C</smiles> is A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has the role of Aspergillus metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as class I yanuthone .


The molecule <smiles>N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the D-enantiomer of tryptophan. It has the role of bacterial metabolite . It is a conjugate acid of D-tryptophanate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as tryptophan  .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Euscaphic acid A, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O</smiles> is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of paromamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CC=C(C=C2)O</smiles> is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.


The molecule <smiles>C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)C=C</smiles> is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and an ambiguine.


The molecule <smiles>C/C/1=C\\CC/C(=C\\CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid.


The molecule <smiles>COC(=O)[C@@]12Cc3occc3C(=O)[C@]1(C)CC[C@H]2C</smiles> <smiles>COC(=O)[C@@]12Cc3occc3C(=O)[C@]1(C)CC[C@H]2C</smiles> is norpinguisone methyl ester. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C</smiles> <smiles>O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C</smiles> is 3-alpha-Hydroxydeoxygedinin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is erythro-carolignan E. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4. It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O</smiles> is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).


The molecule <smiles>[Pd]</smiles> is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen.


The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Pseudobaptigenin 7-O-laminaribioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O</smiles> <smiles>C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O</smiles> is norpinguisone acetate. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O</smiles> <smiles>Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O</smiles> is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is threo-carolignan E. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)c1nccs1</smiles> <smiles>[H]C(=O)Nc1ccccc1C(=O)c1nccs1</smiles> is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has the role of metabolite . Its functional parent is 2-formylphenylformamide . It is also related to or classified as 1,3-thiazoles , aromatic ketone .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).


The molecule <smiles>C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-S-lactoylglutathionate(1-).


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O</smiles> is norpinguisone. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.


The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O</smiles> is Boehmenan. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O</smiles> <smiles>OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O</smiles> is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has the role of biological pigment . Its functional parent is 2,3,6-trihydroxypyridine . It is a conjugate acid of nicotine blue(2-) . It is also related to or classified as extended quinone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O)O)O)O)O</smiles> is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.


The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)NC</smiles> is a member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.


The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O</smiles> is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.


The molecule <smiles>C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C</smiles> <smiles>C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C</smiles> is pinguisenol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCC(C)CCCC(C)CCCC(C)C</smiles> is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 3beta-O-trans-caffeoylbetulinic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is a conjugate acid of 2'-N-acetylparomamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC</smiles> is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.


The molecule <smiles>CC(C)(CC1=CC=C(C=C1)OC)[NH2+]C[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O</smiles> is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an olodaterol.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is fusicoauritone. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 3beta-O-cis-caffeoylbetulinic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O</smiles> is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. Its functional parent is paromamine . It is also related to or classified as aldehyde  . It is also related to or classified as triamine  . It is also related to or classified as aminoglycoside , primary amino compound .


The molecule <smiles>C1CS(=O)(=O)C2=C(N1)C(=O)C3=C(C2=O)C=CC(=N3)C(=O)O</smiles> is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.


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]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is A ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-ribulose . It is a conjugate acid of D-ribulose 1,5-bisphosphate(4-) . It is also related to or classified as ribulose phosphate .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-glucose.


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO</smiles> is A hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has the role of mouse metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 21-hydroxy steroid , hydroxypregnenolone .


The molecule <smiles>[H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is anadensin. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CO[C@@H]1CC(=O)C=CC[C@]1(/C=C\\C2=CC=CC=C2)O</smiles> is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O</smiles> is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1</smiles> <smiles>CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1</smiles> is (-)-(7'R,8'S)-erythro-carolignan Y. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12</smiles> <smiles>COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12</smiles> is A tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has the role of metabolite . Its functional parent is indole-3-methanol .   It is also related to or classified as tripeptide  . It is also related to or classified as glutathione derivative , indoles , S-conjugate .


The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)CCC(O3)(C)C)C(=O)C(=C(O2)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)C</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.


The molecule <smiles>C[NH+](C)[C@@H](CC1=CN=CN1)C(=O)[O-]</smiles> is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO)OO</smiles> is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).


The molecule <smiles>[H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O</smiles> <smiles>[H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O</smiles> is rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(C)CC(=O)O</smiles> is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate.


The molecule <smiles>CO[C@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1</smiles> <smiles>CO[C@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1</smiles> is (-)-(7'S,8'S)-threo-carolignan Y. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O</smiles> is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has the role of antidepressant . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as secoisolariciresinol .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.


The molecule <smiles>CCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]</smiles> is a cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrohexadecasphinganine.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C</smiles> is rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is an alditol 5-phosphate and an arabinitol phosphate. It derives from a L-arabinitol and a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).


The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid.


The molecule <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O</smiles> is (-)-(7'R,8'S)-erythro-carolignan X. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is a conjugate acid of 2-deoxy-scyllo-inosamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C</smiles> <smiles>Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO</smiles> is the 2(1)-phospho derivative of D-hamamelose. Its functional parent is D-hamamelose . It is a conjugate acid of D-hamamelose 2(1)-phosphate(2-) . It is also related to or classified as phosphomethylribose  .


The molecule <smiles>[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O</smiles> <smiles>[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O</smiles> is A 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively. It has the role of fluorochrome . It is also related to or classified as 1-benzofurans .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)[O-])(C)O</smiles> is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid.


The molecule <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is kanamycin A sulfate. It has the role of geroprotector . It has the role of antibacterial drug . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>[9Be]</smiles> <smiles>[9Be]</smiles> is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as beryllium(0)  .


The molecule <smiles>C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a polyamino carboxylic acid and a tetracarboxylic acid.


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has the role of Escherichia coli metabolite . It is a conjugate acid of 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-) . It is also related to or classified as AMP-sugar  .


The molecule <smiles>C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)OCCl)O)CCC4=CC(=O)C=C[C@]34C)O</smiles> is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an androstanoid, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an antilipemic drug.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C)CO)O)O</smiles> is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CCCCCc1cc(O)cc(O)c1C</smiles> <smiles>CCCCCc1cc(O)cc(O)c1C</smiles> is A resorcinol having methyl and pentyl groups at positions 4 and 5 respectively. It has the role of antineoplastic agent . It is also related to or classified as resorcinols .


The molecule <smiles>C(CN(CCO)CCO)O.Cl</smiles> <smiles>C(CN(CCO)CCO)O.Cl</smiles> is A hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has the role of surfactant . It is also related to or classified as hydrochloride .


The molecule <smiles>CCN(CC)/C(=N/P(=O)(OC)F)/C</smiles> is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine.