The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O</smiles> is A cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a conjugate acid of (25S)-cholestenoate . It is also related to or classified as 3beta-hydroxycholest-5-en-26-oic acid  .


The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(O)cc5O)cc(O)c4Oc23)c1</smiles> <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(O)cc5O)cc(O)c4Oc23)c1</smiles> is A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . Its functional parent is phloroglucinol . Its functional parent is eckol . It is also related to or classified as aromatic ether , phlorotannin .


The molecule <smiles>O=S(Cl)Cl</smiles> is a sulfinyl halide in which both of the halide atoms are chorines. It is a sulfinyl halide and a chlorine molecular entity.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the trans,trans-stereoisomer of farnesyl diphosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2-trans,6-trans-farnesyl diphosphate(3-) . It is also related to or classified as farnesyl diphosphate  .


The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-S position. It is also related to or classified as protopanaxadiol  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has the role of plant metabolite . 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 pentacyclic triterpenoid .


The molecule <smiles>CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> <smiles>CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. Its functional parent is luteolin . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , malonate ester .


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


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


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has the role of geroprotector . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is A cholestanoid that is (5alpha,25R)-cholest-7-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of (25R)-Delta(7)-dafachronate . It is also related to or classified as monocarboxylic acid , steroid acid , cholestanoid , 3-oxo Delta(7)-steroid .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC[C@@]2(C)CO</smiles> is A labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial parts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as labdane diterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=CC(=CC=C1N)N</smiles> is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen.


The molecule <smiles>[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is a conjugate acid of trans-5-O-caffeoyl-D-quinate . It is also related to or classified as cinnamate ester , cyclitol carboxylic acid .


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C=O</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C=O</smiles> is A sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C(CC)(CC)=O</smiles> <smiles>C(CC)(CC)=O</smiles> is A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from  Triatoma brasiliensis and Triatoma infestans. It has the role of animal metabolite . It is also related to or classified as pentanone .


The molecule <smiles>[C@H]1([C@H](CCN1)O)C(O)=O</smiles> <smiles>[C@H]1([C@H](CCN1)O)C(O)=O</smiles> is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has the role of metabolite . It is also related to or classified as 3-hydroxy-L-proline  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> is A cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of (25R)-Delta(4)-dafachronate . It is also related to or classified as Delta(4)-dafachronic acid  .


The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@](C)(CO)CC[C@]3(CO)CC[C@]12C</smiles> <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@](C)(CO)CC[C@]3(CO)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CCSCC[C@@H](C(=O)O)N</smiles> is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has a role as an antimetabolite and a carcinogenic agent. It is an enantiomer of a D-ethionine.


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)CO</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)CO</smiles> is A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCC[C@H](O)CCCCCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)CCCCCCCCCC(O)=O</smiles> is A hydroxypalmitic acid that is palmitic acid substituted by hydroxy group at position 11 (the 11S stereoisomer). It is also related to or classified as hydroxypalmitic acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>Oc1ccc2C(=O)CC(Oc2c1O)c1ccccc1</smiles> <smiles>Oc1ccc2C(=O)CC(Oc2c1O)c1ccccc1</smiles> is A dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.


The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)O[C@@H]([C@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)O[C@@H]([C@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose residues and a galactopyranose residue joined in sequence by (1->2) glycosidic linkages. It is also related to or classified as galactotriose .


The molecule <smiles>CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> <smiles>CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antirheumatic drug . It has the role of peripheral nervous system drug . It has the role of prodrug . It has the role of anti-inflammatory agent . It has the role of cyclooxygenase 3 inhibitor . Its functional parent is antipyrine . It is a conjugate acid of metamizole(1-) . It is also related to or classified as pyrazoles , amino sulfonic acid .


The molecule <smiles>C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br</smiles> <smiles>C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br</smiles> is A benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is also related to or classified as benzoates , phenolate anion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1</smiles> <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>Oc1ccc(CS(=O)(=O)Cc2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(CS(=O)(=O)Cc2ccc(O)cc2)cc1</smiles> is A sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has the role of metabolite . It has the role of platelet aggregation inhibitor . It is also related to or classified as phenols  . It is also related to or classified as sulfone  .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is also related to or classified as phosphatidyl-L-serine  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CC(C)(CO)C(=O)C(O)=O</smiles> <smiles>CC(C)(CO)C(=O)C(O)=O</smiles> is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. Its functional parent is pantoic acid . It is a conjugate acid of 2-dehydropantoate . It is also related to or classified as hydroxy monocarboxylic acid , oxo monocarboxylic acid .


The molecule <smiles>C12(OC3(C(C(Cl)=C4C(C3([H])C1(C(OC(C2C)C)=O)[H])=COC(=C4)/C=C/C(C(C)O)C)=O)C)O</smiles> <smiles>C12(OC3(C(C(Cl)=C4C(C3([H])C1(C(OC(C2C)C)=O)[H])=COC(=C4)/C=C/C(C(C)O)C)=O)C)O</smiles> is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has the role of Chaetomium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as lactol  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1</smiles> <smiles>O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CC(C)=CCc1cc(c(O)cc1O)-c1cc2cc3OCOc3cc2o1</smiles> <smiles>CC(C)=CCc1cc(c(O)cc1O)-c1cc2cc3OCOc3cc2o1</smiles> is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organic heterotricyclic compound , resorcinols , oxacycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O</smiles> is a branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino pentasaccharide.


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)CC3=CC=NC=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)CC3=CC=NC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of 1,2-dimyrsitoylphosphatidate(2-) . It is also related to or classified as phosphatidic acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .


The molecule <smiles>CC(C)\C=C1/NC(=O)\C(NC1=O)=C\C1=CC=CC=C1</smiles> <smiles>CC(C)\C=C1/NC(=O)\C(NC1=O)=C\C1=CC=CC=C1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has the role of metabolite . It is also related to or classified as 2,5-diketopiperazines  .


The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)\C=C\C(O)=O</smiles> <smiles>CC(C)=CCc1cc(cc(O)c1O)\C=C\C(O)=O</smiles> is A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0).


The molecule <smiles>CCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is (2-trans,6-cis)-dodeca-2,6-dienoic acid . It is also related to or classified as unsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has the role of antigen . It has the role of mammalian metabolite . It is also related to or classified as N-glycoloylneuraminic acid  .


The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O</smiles> is A sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor . Its functional parent is abiraterone .  It is also related to or classified as sterol ester  . It is also related to or classified as pyridines .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has the role of metabolite . It is also related to or classified as 2,5-diketopiperazines  .


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(=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(=O)C2(C)C</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has the role of metabolite . It has the role of HIV protease inhibitor . It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as pentacyclic triterpenoid , oxo monocarboxylic acid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.


The molecule <smiles>S(O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O</smiles> is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .


The molecule <smiles>CC(C)S([O-])(=O)=O</smiles> <smiles>CC(C)S([O-])(=O)=O</smiles> is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid . It has the role of xenobiotic . It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1</smiles> <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1</smiles> is PoPo-3. It has the role of fluorochrome .  It is also related to or classified as PoPo-3(4+)  . It is also related to or classified as organic iodide salt , cyanine dye .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has the role of glucocorticoid receptor agonist . Its functional parent is dexamethasone . It is a conjugate acid of dexamethasone phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17-hydroxy steroid , steroid phosphate , fluorinated steroid .


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


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of (25S)-dafachronate . It is also related to or classified as (5alpha)-3-oxocholestan-26-oic acid  .


The molecule <smiles>[H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C[C@H](CCN)[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).


The molecule <smiles>CC(C)S(O)(=O)=O</smiles> <smiles>CC(C)S(O)(=O)=O</smiles> is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of propane-2-sulfonate . It is also related to or classified as alkanesulfonic acid .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=C([H])c1ccc(O)cc1)C(C)=O</smiles> <smiles>[H]C(=C([H])c1ccc(O)cc1)C(C)=O</smiles> is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is also related to or classified as phenols  . It is also related to or classified as enone  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O</smiles> <smiles>Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O</smiles> is A diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  . 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 enone  . It is also related to or classified as carbotricyclic compound , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino disaccharide consisting of two N-acetylneuraminic acid residues joined by an (alpha-2->8)-linkage. It is also related to or classified as amino disaccharide .


The molecule <smiles>COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 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>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> <smiles>COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has the role of metabolite . It has the role of antiplasmodial drug .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .


The molecule <smiles>CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O</smiles> is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as glycosylrhamnose .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O</smiles> is A steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a conjugate acid of cortisol phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as cortisol ester , 17alpha-hydroxy steroid , steroid phosphate .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]1CO)O)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]1CO)O)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is also related to or classified as acetamides , amino pentasaccharide .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CS(=O)c1cc(O)cc(CO)c1O</smiles> <smiles>CS(=O)c1cc(O)cc(CO)c1O</smiles> is A benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as sulfoxide  .  It is also related to or classified as hydroquinones  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-glutamine. It is an enantiomer of a N-acetyl-D-glutaminate.


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C</smiles> is the 8S-epimer of cedrol. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as cedrane sesquiterpenoid .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> <smiles>CC(\C=C\C=C1\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O</smiles> is A arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a conjugate acid of tetrasulfocyanine(3-) . It is also related to or classified as indoles , arenesulfonic acid , iminium betaine .


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)CC3=CC=NC=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)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is alpha. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc  .


The molecule <smiles>C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O</smiles> <smiles>C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O</smiles> is A ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid , bridged compound , ent-kaurane diterpenoid .


The molecule <smiles>CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of methotrexate. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It contains a methotrexate(2-).


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as deoxy oligosaccharide derivative .


The molecule <smiles>CC1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> <smiles>CC1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of carcinogenic agent . It is also related to or classified as organochlorine compound  . It is also related to or classified as N-nitrosoureas .


The molecule <smiles>CC(C)Cc1c2O[Fe]O[n+]2c(CC(C)C)c2O[Fe]O[n+]12</smiles> <smiles>CC(C)Cc1c2O[Fe]O[n+]2c(CC(C)C)c2O[Fe]O[n+]12</smiles> is A iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has the role of biological pigment . Its functional parent is pulcherriminic acid . It is also related to or classified as iron chelate .


The molecule <smiles>COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'. It is isolated from the aerial parts of   Ellipeiopsis cherrevensis  and exhibits antibacterial, antimalarial and antineoplastic activity. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols .


The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin.


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-cellobiose . It is also related to or classified as glucotriose .


The molecule <smiles>OC(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>OC(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is a conjugate acid of tartrazine(3-) . It is also related to or classified as monocarboxylic acid , pyrazoles , arenesulfonic acid , monoazo compound .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[H][C@]12C[C@@](C)(O)CCC1=C(CO)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@]12C[C@@](C)(O)CCC1=C(CO)CC[C@@H]2C(C)C</smiles> is A cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has the role of metabolite . It has the role of anti-HIV-1 agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cadinane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>COCO[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O[C@@H]1CC(=O)O</smiles> is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has a role as a hapten. It is a polycyclic ether and an organic heterotricyclic compound.


The molecule <smiles>N[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>N[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of (3R)-3-hydroxy-D-aspartate(1-) . It is also related to or classified as 3-hydroxy-D-aspartic acid  .


The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as deoxy oligosaccharide derivative .


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)NC3=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)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,10R)-12-[(2S)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> <smiles>[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(O)[n+]1[O-]</smiles> <smiles>CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(O)[n+]1[O-]</smiles> is A pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has the role of metabolite . It is a conjugate acid of pulcherriminate(2-) . It is also related to or classified as pyrazine N-oxide , hydroxypyrazine .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , dihydroagarofuran sesquiterpenoid .


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


The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as deoxy oligosaccharide derivative .


The molecule <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C([O-])=O</smiles> <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>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,9S,10R)-12-[(2S)-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>Oc1ccc2C[C@@H]3NC(=O)[C@H](Cc4ccc(O)c(c4)-c1c2)NC3=O</smiles> <smiles>Oc1ccc2C[C@@H]3NC(=O)[C@H](Cc4ccc(O)c(c4)-c1c2)NC3=O</smiles> is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has the role of metabolite . Its functional parent is cyclo(L-tyrosyl-L-tyrosyl) .   It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as polyphenol , organic heterotetracyclic compound .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1</smiles> <smiles>[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1</smiles> is A dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(C)C</smiles> <smiles>[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(C)C</smiles> is A bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has the role of metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCCCCCCCCCCC\C=C\CC(=O)C1=C(O)CC(O)CC1=O</smiles> <smiles>CCCCCCCCCCCC\C=C\CC(=O)C1=C(O)CC(O)CC1=O</smiles> is A polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-Galp-(1->3)-beta-D-Galp.


The molecule <smiles>O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O</smiles> <smiles>O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O</smiles> is A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate where the acrylic double bond has (E)-configuration. It is also related to or classified as 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate  .


The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](C\C=C(\C)C=C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](C\C=C(\C)C=C)[C@@]1(C)CCCC2(C)C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has the role of metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H](O[C@@H](O)[C@@H]([C@H]7O)NC(=O)C)CO)O[C@H](CO)[C@H]6O)NC(C)=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]%10O[C@@H]([C@@H]([C@@H]([C@H]%10O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(=O)C)O)CO)O)O)NC(=O)C)O[C@@H]%12O[C@H]([C@H]([C@H]([C@@H]%12O)O)O)C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H](O[C@@H](O)[C@@H]([C@H]7O)NC(=O)C)CO)O[C@H](CO)[C@H]6O)NC(C)=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]%10O[C@@H]([C@@H]([C@@H]([C@H]%10O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(=O)C)O)CO)O)O)NC(=O)C)O[C@@H]%12O[C@H]([C@H]([C@H]([C@@H]%12O)O)O)C</smiles> is NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-6)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc. It is also related to or classified as polysaccharide  . It is also related to or classified as N-acetylneuraminic acids , glucosamine oligosaccharide .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1c(O)cc3OC(C)(C)C(O)C(OC)c3c1O2</smiles> <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1c(O)cc3OC(C)(C)C(O)C(OC)c3c1O2</smiles> is A member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the   stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tephrosin . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as rotenones  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , cyclic ketone .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid anion.


The molecule <smiles>OC\C=C\Cl</smiles> <smiles>OC\C=C\Cl</smiles> is trans-3-chloroprop-2-en-1-ol. It has the role of mouse metabolite . It is also related to or classified as 3-chloroprop-2-en-1-ol  .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)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</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)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</smiles> is A UDP-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-mannosamine(2-)  .


The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as oligosaccharide  . It is also related to or classified as trisaccharide .


The molecule <smiles>COc1cc(CNC(=O)CCCCCCC(C)C)cc(c1O)-c1cc(CNC(=O)CCCC\C=C\C(C)C)cc(OC)c1O</smiles> <smiles>COc1cc(CNC(=O)CCCCCCC(C)C)cc(c1O)-c1cc(CNC(=O)CCCC\C=C\C(C)C)cc(OC)c1O</smiles> is A capsaicinoid that is a dimer obtained by replacement of the hydrogen at position 5' of capsaicin with 6'',7''-dihydrocapsaicin. It is isolated from the dried fruits of Capsicum annuum and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as guaiacols  .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as biphenyls , capsaicinoid .


The molecule <smiles>CC[Hg]Cl</smiles> is a highly toxic organomercury compound which is used as a fungicide for treating seeds. It has a role as a fungicide. It is a chlorine molecular entity and an organomercury compound.


The molecule <smiles>CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . It is a conjugate acid of trans-oct-2-enoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azide  . It is also related to or classified as deoxy oligosaccharide derivative .


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)NC3=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)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-12-[(2S)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of N-acetylneuraminic acid, beta-D-galactopyranose, 2-acetamido-2-deoxyglucopyranose and 2-acetamido-2-deoxygalactoyranose residues joined in sequence by (2->3), (1->4), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the 2-acetamido-2-deoxy-D-galactopyranose moiety bearing the anomeric hydroxy group has been converted to the corresponding beta-D-galactopyranoside. It is also related to or classified as acetamides , monocarboxylic acid , amino pentasaccharide .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as isoprenoid  . It is also related to or classified as L-serine derivative .


The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2o1</smiles> <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2o1</smiles> is A  biflavonoid that is  2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has the role of plant metabolite . Its functional parent is amentoflavone . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as hydroxyflavone , methoxyflavanone , methoxyflavone , biflavonoid .


The molecule <smiles>C1=CC2=C(C=C1Br)OC(=O)N2</smiles> is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is a benzoxazole and an organobromine compound.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide derivative that is the benzyl glycoside of alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C</smiles> <smiles>[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C</smiles> is A synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has the role of antiviral drug . It has the role of peptidomimetic . It has the role of hepatitis C protease inhibitor .  It is also related to or classified as tripeptide  . It is also related to or classified as ureas .


The molecule <smiles>CCCCCCCC\C=C/C=C/CC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/C=C/CC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1</smiles> <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1</smiles> is A phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has the role of metabolite . It has the role of radical scavenger . It has the role of anticoagulant . It has the role of hepatoprotective agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is phloroglucinol . It is also related to or classified as aromatic ether , oxacycle , phlorotannin .


The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.


The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosaminyl residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>NC(CCN1C(=O)CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O)C(O)=O</smiles> <smiles>NC(CCN1C(=O)CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O)C(O)=O</smiles> is A uridine that is 5,6-dihydrouridine substituted at position 3 by a 3-amino-3-carboxypropyl group. Its functional parent is dihydrouridine . It is also related to or classified as uridines .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CC#CCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CC#CCCCCC(O)=O</smiles> is A trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has the role of metabolite . It has the role of antibacterial agent . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as acetylenic fatty acid , straight-chain fatty acid , trienoic fatty acid .


The molecule <smiles>C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O</smiles> is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound.


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively. It is also related to or classified as oligosaccharide  .


The molecule <smiles>Oc1c(Br)c2Oc3c(Br)c(O)c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Oc1c(Br)c2Oc3c(Br)c(O)c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. Its functional parent is fluorescein (lactone form) . It is a conjugate acid of eosin b(2-) . It is also related to or classified as lactone  .  It is also related to or classified as organobromine compound  . It is also related to or classified as C-nitro compound , oxaspiro compound , 2-benzofurans , xanthenes .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-) . It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative , anthocyanidin glycoside .


The molecule <smiles>CCCCOC(=O)CCc1cc(OC)c(O)c(c1)-c1cc(CCC(=O)OCCCC)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCOC(=O)CCc1cc(OC)c(O)c(c1)-c1cc(CCC(=O)OCCCC)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has the role of anti-allergic agent . It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as carboxylic ester  . It is also related to or classified as biphenyls , neolignan .


The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N</smiles> is a chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a 1,3,5-triazinylamino nitrile and a chloro-1,3,5-triazine.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-galactofuranose in which the anomeric centre has beta configuration. It is also related to or classified as L-galactofuranose  .


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> is A disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end. It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1</smiles> <smiles>CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1</smiles> is A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has the role of hypoglycemic agent . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . Its functional parent is 7H-xanthine . It is also related to or classified as quinazolines , aminopiperidine .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent .  It is also related to or classified as acetate ester  . It is also related to or classified as polyphenol , xanthones , biaryl .


The molecule <smiles>CCOC(=O)[C@H](C)O</smiles> is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP(O)(O)=O</smiles> is A lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of eritoran(4-) . It is also related to or classified as lipid As .


The molecule <smiles>CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is trans-tetradec-2-enoyl-CoA. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is trans-2-tetradecenoic acid . It is a conjugate acid of trans-tetradec-2-enoyl-CoA(4-) .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as tetradecenoyl-CoA .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as polyphenol , xanthones , biaryl .


The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound and a sulfone.


The molecule <smiles>[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2</smiles> <smiles>[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2</smiles> is A monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. Its functional parent is biotinate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is trans-beta-D-glucosyl-2-hydroxycinnamic acid. It is a conjugate acid of trans-beta-D-glucosyl-2-hydroxycinnamate . It is also related to or classified as glucosyl hydroxycinnamic acid .


The molecule <smiles>Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> <smiles>Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as aminopyrimidine .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3,7-di-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as polyphenol , xanthones , biaryl .


The molecule <smiles>C[C@@H](C(=O)[O-])[NH2+]C</smiles> is zwitterionic form of N-methyl-L-alanine 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 N-methyl-L-alanine.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O</smiles> is A steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function.   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>[H+].Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> <smiles>[H+].Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of rilpivirine . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the all-trans-isomer of zeta-carotene. It has the role of plant metabolite . It is also related to or classified as zeta-carotene  .


The molecule <smiles>[H][C@@]1(CCC2=C3CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CCC2=C3CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>CCCCOc1ccc(o1)-c1ccc(OCCCC)o1</smiles> <smiles>CCCCOc1ccc(o1)-c1ccc(OCCCC)o1</smiles> is A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has the role of metabolite . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor .  It is also related to or classified as ether  . It is also related to or classified as furans , ring assembly .


The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O</smiles> is a macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and beta-D-mycaminosyl residues attached to two of its hydroxy groups.. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a demethyllactenocin(1+).


The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)[N+](=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)[O-])C2)C</smiles> <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)[N+](=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)[O-])C2)C</smiles> is Waikikiamide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O</smiles> is A steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function.   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has the role of immunosuppressive agent . It has the role of anti-inflammatory agent . Its functional parent is betamethasone . It is a conjugate acid of betamethasone phosphate(2-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , steroid phosphate , fluorinated steroid .