The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3cc(O)ccc23)cc1)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3cc(O)ccc23)cc1)C(O)=O</smiles> is Herdmanine B. It has the role of metabolite . It is also related to or classified as N-acyl-D-amino acid  . It is also related to or classified as guanidines , indoles , heteroarenecarboxylate ester , D-arginine derivative .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](OCC(=O)NCC(O)=O)c1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](OCC(=O)NCC(O)=O)c1cc(O)ccc21</smiles> is A steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position. Its functional parent is 17beta-estradiol . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1)C(O)=O</smiles> is Herdmanine A. It has the role of metabolite . It is also related to or classified as N-acyl-D-amino acid  . It is also related to or classified as guanidines , indoles , heteroarenecarboxylate ester , D-arginine derivative .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has the role of metabolite . Its functional parent is androstane . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COc1cc(\C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1</smiles> <smiles>COc1cc(\C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has the role of metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C=Cc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C=Cc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COc1cc(\C=C\C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1</smiles> <smiles>COc1cc(\C=C\C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>[H][C@]12CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COc1cc(\C=C\C(C)=C\C(C)=C/c2ccccc2)oc(=O)c1</smiles> <smiles>COc1cc(\C=C\C(C)=C\C(C)=C/c2ccccc2)oc(=O)c1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5Z stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 11beta-hydroxy substituent. Its functional parent is 17beta-estradiol . It is also related to or classified as 11beta-hydroxy steroid  .


The molecule <smiles>COc1cc(\C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1C</smiles> <smiles>COc1cc(\C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1C</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@H](O)c1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@H](O)c1cc(O)ccc21</smiles> is A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 6alpha-hydroxy substituent. Its functional parent is 17beta-estradiol . It is also related to or classified as 6alpha-hydroxy steroid .


The molecule <smiles>COc1cc(\C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1</smiles> <smiles>COc1cc(\C=C\C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>Cl[Be]Cl</smiles> <smiles>Cl[Be]Cl</smiles> is A compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2. It has the role of genotoxin . It has the role of carcinogenic agent . It is also related to or classified as beryllium molecular entity , inorganic chloride .


The molecule <smiles>COc1cc(\C=C\C(C)=O)oc(=O)c1C</smiles> <smiles>COc1cc(\C=C\C(C)=O)oc(=O)c1C</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as methyl ketone , 2-pyranones .


The molecule <smiles>[Be]=O</smiles> <smiles>[Be]=O</smiles> is A beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has the role of carcinogenic agent . It is also related to or classified as metal oxide , beryllium molecular entity .


The molecule <smiles>COc1cc(\C=C\C(C)=C\C(C)=O)oc(=O)c1C</smiles> <smiles>COc1cc(\C=C\C(C)=C\C(C)=O)oc(=O)c1C</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as methyl ketone , 2-pyranones .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)[C@@H](N)CS)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)[C@@H](N)CS)[C@@H](C)O</smiles> is A heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has the role of hapten . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>COc1cc(\C=C\C(C)=C\C(C)=O)oc(=O)c1</smiles> <smiles>COc1cc(\C=C\C(C)=C\C(C)=O)oc(=O)c1</smiles> is A member of the class of  2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as methyl ketone , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a conjugate acid of 1-lauroyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>COc1cc(oc(=O)c1C)-c1cc(C)cc(C)c1-c1ccccc1</smiles> <smiles>COc1cc(oc(=O)c1C)-c1cc(C)cc(C)c1-c1ccccc1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as ring assembly , 2-pyranones .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O1</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O1</smiles> is A 1-acyl-sn-glycerol 2,3-cyclic phosphate having oleoyl as the 1-O-acyl group. It is also related to or classified as 1-acyl-sn-glycerol 2,3-cyclic phosphate  .


The molecule <smiles>COc1cc(oc(=O)c1)-c1cc(C)cc(C)c1-c1ccccc1</smiles> <smiles>COc1cc(oc(=O)c1)-c1cc(C)cc(C)c1-c1ccccc1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has the role of Aspergillus metabolite . It is also related to or classified as ring assembly , 2-pyranones .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having oleoyl as the 1-O-acyl group. It is a conjugate acid of 1-oleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>C\C=C\c1ccc2oc(c(C)c2c1)-c1ccc(O)cc1</smiles> <smiles>C\C=C\c1ccc2oc(c(C)c2c1)-c1ccc(O)cc1</smiles> is A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzofurans .


The molecule <smiles>COc1ccc(-c2cc3cc(\C=C\C)ccc3o2)c(O)c1</smiles> <smiles>COc1ccc(-c2cc3cc(\C=C\C)ccc3o2)c(O)c1</smiles> is A member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzofurans .


The molecule <smiles>O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O</smiles> <smiles>O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having 18-mercaptooctadecanoyl as the 1-O-acyl group. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  . It is also related to or classified as thiol  .


The molecule <smiles>COc1cc(O)ccc1-c1cc2cc(\C=C\C)ccc2o1</smiles> <smiles>COc1cc(O)ccc1-c1cc2cc(\C=C\C)ccc2o1</smiles> is A member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzofurans .


The molecule <smiles>O(C[C@H](COP(=O)(O)O)O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O(C[C@H](COP(=O)(O)O)O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of 1-linoleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>C\C=C\c1ccc2oc(cc2c1)-c1ccc(O)cc1</smiles> <smiles>C\C=C\c1ccc2oc(cc2c1)-c1ccc(O)cc1</smiles> is A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group. It is a conjugate acid of 1-myristoyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C\C=C\c1ccc2O[C@@H]([C@@H](C)c2c1)c1ccc(O)cc1</smiles> <smiles>C\C=C\c1ccc2O[C@@H]([C@@H](C)c2c1)c1ccc(O)cc1</smiles> is A member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as benzofurans .


The molecule <smiles>C\C=C\c1ccc2oc(cc2c1)-c1ccc(O)cc1O</smiles> <smiles>C\C=C\c1ccc2oc(cc2c1)-c1ccc(O)cc1O</smiles> is A member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as resorcinols , benzofurans .


The molecule <smiles>Cc1c(C)c(=O)n2n1c(C)c(C)c2=O</smiles> <smiles>Cc1c(C)c(=O)n2n1c(C)c(C)c2=O</smiles> is A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing four methyl substituents at positions 2, 3, 5 and 6. It is also related to or classified as pyrazolopyrazole .


The molecule <smiles>C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2</smiles> <smiles>C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2</smiles> is A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has the role of xenobiotic . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of bacterial metabolite . It has the role of environmental contaminant . It is also related to or classified as microcystin .


The molecule <smiles>Cc1c(CBr)n2c(CBr)c(C)c(=O)n2c1=O</smiles> <smiles>Cc1c(CBr)n2c(CBr)c(C)c(=O)n2c1=O</smiles> is A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5. It has the role of fluorochrome . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazolopyrazole .


The molecule <smiles>COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1</smiles> <smiles>COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1</smiles> is A member of the class of  benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of  Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzofurans .


The molecule <smiles>Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O</smiles> <smiles>Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O</smiles> is A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has the role of fluorochrome . It is also related to or classified as organobromine compound  . It is also related to or classified as pyrazolopyrazole .


The molecule <smiles>C\C=C\c1ccc2O[C@@H]([C@H](CO)c2c1)c1ccc(O)cc1</smiles> <smiles>C\C=C\c1ccc2O[C@@H]([C@H](CO)c2c1)c1ccc(O)cc1</smiles> is A member of the class of  benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as benzofurans .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H](CO)OC(CO)CO</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H](CO)OC(CO)CO</smiles> is A triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is also related to or classified as 2-aminopurines  . It is also related to or classified as oxopurine , triol .


The molecule <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1[C@@H](C)[C@@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes .


The molecule <smiles>[O-][N+](=O)c1ccc(CBr)cc1</smiles> <smiles>[O-][N+](=O)c1ccc(CBr)cc1</smiles> is A C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has the role of sensitiser . It has the role of allergen . It is also related to or classified as C-nitro compound , benzyl bromides .


The molecule <smiles>C[C@H]1[C@@H](C)[C@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>C[C@H]1[C@@H](C)[C@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A  lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as phenols  . It is also related to or classified as oxolanes .


The molecule <smiles>OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> <smiles>OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> is A two-membered oligosaccharide sulfate that consists of 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucose having an alpha-L-idopyranuronosyl residue attached at the 4-position. It is also related to or classified as oligosaccharide sulfate .


The molecule <smiles>COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1</smiles> <smiles>COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1</smiles> is A member of the class of  benzofurans that is  1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of anti-inflammatory agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , benzofurans .


The molecule <smiles>OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> <smiles>OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O</smiles> is A three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages. It is also related to or classified as oligosaccharide sulfate .


The molecule <smiles>C=1N=CC(/C=C/C=C/C=C(/C=C/C=2OC(C(=C(C2)OC)C)=O)\C)=CC1</smiles> <smiles>C=1N=CC(/C=C/C=C/C=C(/C=C/C=2OC(C(=C(C2)OC)C)=O)\C)=CC1</smiles> is Pyridinopyrone C. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>OC1O[C@H]([C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> <smiles>OC1O[C@H]([C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> is A two-membered oligosaccharide sulfate that consists of 2-O-sulfo-L-idopyranuronic acid having a 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl residue attached at the 4-position. It is also related to or classified as oligosaccharide sulfate .


The molecule <smiles>C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C(=C(C2)OC)C)=O)\C)=CC1</smiles> <smiles>C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C(=C(C2)OC)C)=O)\C)=CC1</smiles> is Pyridinopyrone B. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@@]3(C)O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has the role of cofactor . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C=C(C2)OC)=O)\C)=CC1</smiles> <smiles>C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C=C(C2)OC)=O)\C)=CC1</smiles> is Pyridinopyrone A. It has the role of metabolite . It is also related to or classified as 2-pyranones .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@]3(C)O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>[H][C@@]12CCc3c(C(C)C)c(O)ccc3[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCc3c(C(C)C)c(O)ccc3[C@@]1(C)CCCC2(C)C</smiles> is totarol. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@]3(C)O</smiles> is A metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. Its functional parent is ferroheme b . It is a conjugate acid of heme d trans-diol(2-) . 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 dicarboxylic acid , ferroheme , metallochlorin .


The molecule <smiles>C([C@]1(C)CCC[C@]2([C@]1(CCC=3[C@@]2(CC[C@](C)(C=C)C3)[H])[H])C)(O)=O</smiles> <smiles>C([C@]1(C)CCC[C@]2([C@]1(CCC=3[C@@]2(CC[C@](C)(C=C)C3)[H])[H])C)(O)=O</smiles> is A pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid , pimarane diterpenoid , tricyclic diterpenoid .


The molecule <smiles>COC(=O)CCc1c(C)c2=CC3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7[N+]8=C(C=c1n2[Fe--]48n56)[C@]1(CCC(=O)O1)[C@@]7(C)O)C(C=C)=C3C</smiles> <smiles>COC(=O)CCc1c(C)c2=CC3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7[N+]8=C(C=c1n2[Fe--]48n56)[C@]1(CCC(=O)O1)[C@@]7(C)O)C(C=C)=C3C</smiles> is A carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. Its functional parent is methanol . Its functional parent is cis-heme d hydroxychlorin gamma-spirolactone . It is also related to or classified as methyl ester  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as azaspiro compound , oxaspiro compound , ferroheme , metallochlorin .


The molecule <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(C=O)[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(C=O)[C@@H](O)CC[C@]21C</smiles> is sandaracopimaradienolal. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(CO)[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(CO)[C@@H](O)CC[C@]21C</smiles> is sandaracopimaradienediol. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O</smiles> is A metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a conjugate acid of trans-heme d hydroxychlorin gamma-spirolactone(1-) .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as monocarboxylic acid , azaspiro compound , oxaspiro compound , ferroheme , metallochlorin .


The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC</smiles> <smiles>[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC</smiles> is pinusolide. It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CC1C2=[N+]3C(=Cc4c(C)c(CCC([O-])=O)c5C=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C</smiles> <smiles>CC1C2=[N+]3C(=Cc4c(C)c(CCC([O-])=O)c5C=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COc1cc(\C=N/O)nc(c1)-c1ccccn1</smiles> <smiles>COc1cc(\C=N/O)nc(c1)-c1ccccn1</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (Z)-(hydroxyimino)methyl group at position 6. It has been isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as pyridine alkaloid , aromatic ether , bipyridines .


The molecule <smiles>CC1C2=[N+]3C(=Cc4c(C)c(CCC(O)=O)c5C=C6C(CCC(O)=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C</smiles> <smiles>CC1C2=[N+]3C(=Cc4c(C)c(CCC(O)=O)c5C=C6C(CCC(O)=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C</smiles> is A metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a conjugate acid of iron methylchlorin(2-) . It is also related to or classified as dicarboxylic acid , ferroheme , metallochlorin .


The molecule <smiles>COc1cc(nc(c1)-c1ccccn1)C#N</smiles> <smiles>COc1cc(nc(c1)-c1ccccn1)C#N</smiles> is A pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as nitrile  . It is also related to or classified as pyridine alkaloid , aromatic ether , bipyridines .


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


The molecule <smiles>COc1cc(nc(c1)-c1ccccn1)C(N)=O</smiles> <smiles>COc1cc(nc(c1)-c1ccccn1)C(N)=O</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as pyridinecarboxamide , pyridine alkaloid , aromatic ether , bipyridines .


The molecule <smiles>[H][C]([H])C([H])([H])[H]</smiles> <smiles>[H][C]([H])C([H])([H])[H]</smiles> is an organic radical derived from ethane. It is also related to or classified as organic radical .


The molecule <smiles>COc1cc(\C=N\O)nc(-c2ccccn2)c1OC</smiles> <smiles>COc1cc(\C=N\O)nc(-c2ccccn2)c1OC</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted by methoxy groups at positions 3 and 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as pyridine alkaloid , aromatic ether , bipyridines .


The molecule <smiles>OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[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](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of three alpha-L-arabinose units connected via (1->5) linkages. It is also related to or classified as alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-L-Araf  .


The molecule <smiles>COc1cc(\C=N\O)nc(c1)-c1ccccn1</smiles> <smiles>COc1cc(\C=N\O)nc(c1)-c1ccccn1</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as pyridine alkaloid , aromatic ether , bipyridines .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is also related to or classified as alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp  . It is also related to or classified as glucotriose .


The molecule <smiles>COc1cc(\C=N\O)nc(c1)-c1ccccc1</smiles> <smiles>COc1cc(\C=N\O)nc(c1)-c1ccccc1</smiles> is A pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as pyridine alkaloid , aromatic ether .


The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of three beta-D-xylose units connected via (1->4)-linkages. It is also related to or classified as beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-D-Xylp  .


The molecule <smiles>CC(=O)NCc1cc(O)cc(n1)-c1ccccn1</smiles> <smiles>CC(=O)NCc1cc(O)cc(n1)-c1ccccn1</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6.  Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as acetamides , pyridine alkaloid , monohydroxypyridine , bipyridines .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of three beta-D-mannose units connected via (1->4) linkages. It is also related to or classified as beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp  .


The molecule <smiles>CONC(=O)c1cc(OC)cc(n1)-c1ccccn1</smiles> <smiles>CONC(=O)c1cc(OC)cc(n1)-c1ccccn1</smiles> is A pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as pyridinecarboxamide , pyridine alkaloid , aromatic ether , bipyridines .


The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O</smiles> <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O</smiles> is A 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is also related to or classified as 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate .


The molecule <smiles>O\N=C\c1cc(O)cc(n1)-c1ccccn1</smiles> <smiles>O\N=C\c1cc(O)cc(n1)-c1ccccn1</smiles> is A pyridine alkaloid that is  2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as aldoxime  . It is also related to or classified as pyridine alkaloid , monohydroxypyridine , bipyridines .


The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group. Its functional parent is 3-nonaprenyl-4,5-dihydroxybenzoic acid . It is a conjugate acid of 3-nonaprenyl-4-hydroxy-5-methoxybenzoate .   It is also related to or classified as phenols  . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>COc1cc(CO)nc(-c2ccccn2)c1OC</smiles> <smiles>COc1cc(CO)nc(-c2ccccn2)c1OC</smiles> is A pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at positions 3 and 4 by methoxy groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as pyridine alkaloid , aromatic ether , monohydroxypyridine , bipyridines .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O</smiles> is A 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is also related to or classified as 3,4-dihydroxy-5-polyprenylbenzoate .


The molecule <smiles>COc1cc(CO)nc(c1)-c1ccccn1</smiles> <smiles>COc1cc(CO)nc(c1)-c1ccccn1</smiles> is A  pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as pyridine alkaloid , aromatic ether , monohydroxypyridine , bipyridines .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> is A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a conjugate acid of 3-nonaprenyl-4,5-dihydroxybenzoate .  It is also related to or classified as catechols  . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1</smiles> <smiles>CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1</smiles> is A terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is 8-OH guanylated form of the deazaflavin coenzyme F420. It has the role of coenzyme . Its functional parent is guanosine 5'-monophosphate . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotriose consisting of three mannose units connected via beta-(1->4) linkages. It is also related to or classified as mannotriose .


The molecule <smiles>CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]42C)[C@@H]3C1</smiles> <smiles>CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]42C)[C@@H]3C1</smiles> is A terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has the role of metabolite . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is 8-OH adenylated form of the deazaflavin coenzyme F420. It has the role of coenzyme . Its functional parent is adenosine 5'-monophosphate . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12)C(O)=O</smiles> <smiles>CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A xylotriose consisting of three D-xylose units connected via beta-(1->4)-linkages. It is also related to or classified as xylotriose .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of three L-arabinose units connected via alpha-(1->5) linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has the role of metabolite . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of three glucose units connected via alpha-(1->3) linkages. Also known as nigerotriose. It is also related to or classified as glucotriose .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has the role of antibacterial agent . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of two glucose residues and one fructose (at the reducing end, connected by sequential alpha-(1->4)-linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has the role of plant metabolite .   It is also related to or classified as sulfuric ester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid .


The molecule <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1</smiles> <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1</smiles> is an organic radical cation derived from 5,6,7,8-tetrahydrobiopterin. Its functional parent is 5,6,7,8-tetrahydrobiopterin . It is also related to or classified as organic radical cation .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of anti-HBV agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diester  .


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC</smiles> is ethyl tumonoate A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)OC</smiles> <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)OC</smiles> is methyl tumonoate B. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F</smiles> is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.


The molecule <smiles>C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O</smiles> <smiles>C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC(=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC(=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cyclic terpene ketone , cembrane diterpenoid .


The molecule <smiles>CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine.


The molecule <smiles>O=C1N([C@H](C(=O)NC1=C)[C@@H](OC)C)C</smiles> <smiles>O=C1N([C@H](C(=O)NC1=C)[C@@H](OC)C)C</smiles> is Xestostreptin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O)O)O</smiles> is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-).


The molecule <smiles>C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of D-octopine(1-) . It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> is A member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of 7,8-dihydromethanopterin(3-) . It is also related to or classified as methanopterins .


The molecule <smiles>CCCC(CC(O)=O)(C)O</smiles> <smiles>CCCC(CC(O)=O)(C)O</smiles> is A 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has the role of human metabolite . It is a conjugate acid of 3-hydroxy-3-methylhexanoate . It is also related to or classified as volatile organic compound , 3-hydroxy monocarboxylic acid .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-).


The molecule <smiles>C[NH2+]C</smiles> <smiles>C[NH2+]C</smiles> is an organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3. It is a conjugate acid of dimethylamine . It is also related to or classified as secondary aliphatic ammonium ion  . It is also related to or classified as organic cation .


The molecule <smiles>[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O</smiles> <smiles>[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O</smiles> is dicarboxylate anion of trans-2,3-epoxysuccinic acid. Its functional parent is succinate(2-) . It is also related to or classified as epoxide  . It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> <smiles>OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is A monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is diclofenac . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , amino acid , secondary amino compound .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>C1=C[N+](=CC(=C1[C@H](C(=O)COP(=O)(O)O)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@]5(C=CC(=O)C([C@@H]5CC[C@]4(O3)C)(C)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@]5(C=CC(=O)C([C@@H]5CC[C@]4(O3)C)(C)C)C</smiles> is Arisugacin P. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CSSc1cccc[n+]1[O-]</smiles> <smiles>CSSc1cccc[n+]1[O-]</smiles> is A pyridine alkaloid that is pyridine N-oxide substituted by a methyldisulfanyl group at position 2. Isolated from Allium stipitatum, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is pyridine N-oxide .  It is also related to or classified as organic disulfide  . It is also related to or classified as pyridine alkaloid , pyridine N-oxides .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has the role of Mycoplasma genitalium metabolite . It has the role of Toll-like receptor 2 agonist . Its functional parent is hexadecanoic acid . It is also related to or classified as L-cysteine thioether .


The molecule <smiles>C[N+](C)(C)CCc1cc2OCOc2cc1C(=O)C(=O)c1ccc2OCOc2c1C(O)=O</smiles> <smiles>C[N+](C)(C)CCc1cc2OCOc2cc1C(=O)C(=O)c1ccc2OCOc2c1C(O)=O</smiles> is N-Methylnarceimicine. It has the role of metabolite . It is also related to or classified as stilbenoid .


The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C(C)C)[C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C)C</smiles> is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(C)cc4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(C)cc4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as rutinoside  . It is also related to or classified as phenols  . It is also related to or classified as chromones , disaccharide derivative .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose.


The molecule <smiles>CCNCC</smiles> <smiles>CCNCC</smiles> is A secondary aliphatic amine where both N-substituents are ethyl. It is also related to or classified as secondary aliphatic amine  .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of 1,3-thiazoles.


The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O</smiles> <smiles>COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O</smiles> is A disaccharide derivative that consists of 5,7-dihydroxy-6-methoxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from  Crossosoma bigelovii, 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 rutinoside  . It is also related to or classified as phenols  . It is also related to or classified as chromones , aromatic ether , disaccharide derivative .


The molecule <smiles>CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC</smiles> is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.


The molecule <smiles>C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid.


The molecule <smiles>O=C1N2[C@](O)(C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> <smiles>O=C1N2[C@](O)(C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12COc3cc(OC)c(CC=C(C)C)cc3[C@]1([H])Oc1cc(O)ccc21</smiles> <smiles>[H][C@@]12COc3cc(OC)c(CC=C(C)C)cc3[C@]1([H])Oc1cc(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from  Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has the role of anti-HIV agent . It has the role of plant metabolite . Its functional parent is (6aR,11aR)-pterocarpan . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O</smiles> is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide.


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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(O)=O</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(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(O)=O</smiles> is (3S)-3-Hydroxyadipyl-CoA. It is a conjugate acid of (3S)-hydroxyadipyl-CoA(5-) . It is also related to or classified as polyol .


The molecule <smiles>O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@]1(CSC(=N1)c1ccccc1O)C(O)=O</smiles> <smiles>C[C@@]1(CSC(=N1)c1ccccc1O)C(O)=O</smiles> is A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , 1,3-thiazoles .


The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)C(=O)O)O)O</smiles> is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid.


The molecule <smiles>Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is also related to or classified as anthocyanidin betaine  . It is also related to or classified as organic anion .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has the role of metabolite . 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 thymine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .


The molecule <smiles>COc1cc(O)c2c(oc3c(O)c(O)ccc3c2=O)c1C(=C)C(C)C</smiles> <smiles>COc1cc(O)c2c(oc3c(O)c(O)ccc3c2=O)c1C(=C)C(C)C</smiles> is A member of the class of xanthones  that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 3-methylbut-1-en-2-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is xanthone . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-).


The molecule <smiles>Cn1cnc(N)c2ncnc12</smiles> <smiles>Cn1cnc(N)c2ncnc12</smiles> is A  methyladenine that is adenine substituted with a methyl group at position N-3. It has the role of human metabolite . It has the role of autophagy inhibitor . It is also related to or classified as methyladenine .


The molecule <smiles>[C-]#[N+]C1CCCCC1</smiles> is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).


The molecule <smiles>COc1ccc2c(oc3c4c(OC(C)C4(C)C)cc(O)c3c2=O)c1O</smiles> <smiles>COc1ccc2c(oc3c4c(OC(C)C4(C)C)cc(O)c3c2=O)c1O</smiles> is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.


The molecule <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O</smiles> <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O</smiles> is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . Its functional parent is 12-methyl-5-dehydrohorminone .   It is also related to or classified as acetate ester  . It is also related to or classified as enol ether  . It is also related to or classified as p-quinones , abietane diterpenoid .


The molecule <smiles>CCCC(=O)OCCC</smiles> is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.


The molecule <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O</smiles> <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O</smiles> is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has the role of metabolite . It has the role of antitubercular agent . Its functional parent is horminone .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enol ether  . It is also related to or classified as p-quinones , abietane diterpenoid .


The molecule <smiles>CC(=C)CCOP(=O)(O)O</smiles> is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-).


The molecule <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)O</smiles> <smiles>C(CCCC)[C@@H]([C@@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has the role of human xenobiotic metabolite . It is a conjugate acid of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-) . It is also related to or classified as glutathione conjugate , fatty acid derivative .


The molecule <smiles>[H][C@@]12[C@@H](C[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](C[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C)OC(C)=O</smiles> is Vitex norditerpenoid 2. It has the role of metabolite . It is also related to or classified as oxolanes .


The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.


The molecule <smiles>NC(CCCNC(N)=N)C(O)=O</smiles> <smiles>NC(CCCNC(N)=N)C(O)=O</smiles> is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has the role of fundamental metabolite . It is a conjugate acid of argininate .  It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as guanidines .


The molecule <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)O1</smiles> <smiles>C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC(O)=O)O)O1</smiles> is A hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has the role of human xenobiotic metabolite . It is a conjugate acid of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-) .    It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , hepoxilin , epoxy fatty acid , trienoic fatty acid .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@]3(CC\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C</smiles> is Vitex norditerpenoid 1. It has the role of metabolite . It is also related to or classified as oxolanes .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O.[Ca+2].C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O</smiles> <smiles>C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O.[Ca+2].C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O</smiles> is Isoniazid calcium pyruvate. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC[C@H](C)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> <smiles>CC[C@H](C)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> is Viridamide A. It has the role of metabolite . It is also related to or classified as depsipeptide  .


The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate.


The molecule <smiles>Oc1ccc2[nH]cc(CC([O-])=O)c2c1</smiles> <smiles>Oc1ccc2[nH]cc(CC([O-])=O)c2c1</smiles> is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3. It has the role of human metabolite . It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2</smiles> is a benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has a role as a herbicide.


The molecule <smiles>CCCCCCC(C)C1OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=C)NC(=O)C1CCO)C(C)C</smiles> <smiles>CCCCCCC(C)C1OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(=C)NC(=O)C1CCO)C(C)C</smiles> is A 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It is also related to or classified as primary alcohol  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CNC(=O)[C@@]1(C2=C(C3=C(C4=C(N3C1=O)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O</smiles> is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc2c13)c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc2c13)c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is resveratrol .   It is also related to or classified as macrocycle  . It is also related to or classified as polyphenol , 1-benzofurans .


The molecule <smiles>CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2</smiles> is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.


The molecule <smiles>Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> <smiles>CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is A member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has the role of human metabolite . It is a conjugate acid of prostaglandin D3(1-) . It is also related to or classified as prostaglandins D  .


The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)C(=O)C(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)C(=O)C(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> is Vilmorrianone. It has the role of metabolite . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-).


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is semisynthetic derivative of erythromycin A. It has the role of antibacterial drug . Its functional parent is erythromycin A .   It is also related to or classified as macrolide  . It is also related to or classified as erythromycin derivative , semisynthetic derivative .


The molecule <smiles>[H][C@]12Nc3ccccc3[C@@]1([C@@H](O)[C@@]1(SS)N2C(=O)CN(C)C1=O)[C@]12[C@H](O)[C@]34SS[C@](N(C)C3=O)(C(C)=O)C(=O)N4[C@@]1([H])Nc1ccccc21</smiles> <smiles>[H][C@]12Nc3ccccc3[C@@]1([C@@H](O)[C@@]1(SS)N2C(=O)CN(C)C1=O)[C@]12[C@H](O)[C@]34SS[C@](N(C)C3=O)(C(C)=O)C(=O)N4[C@@]1([H])Nc1ccccc21</smiles> is Verticillin G. It has the role of metabolite . It is also related to or classified as pyrroloindole .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.


The molecule <smiles>C[C@@](O)(CCO)CC(O)=O</smiles> <smiles>C[C@@](O)(CCO)CC(O)=O</smiles> is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of (R)-mevalonate . It is also related to or classified as 3,5-dihydroxy-3-methylpentanoic acid  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC(C)=O)O[C@H]1[C@@H](O)CC[C@@]2(C)[C@]1([H])CC[C@@]1([H])[C@]3([H])CC[C@H](C=C)[C@@]3(C)CC[C@]21[H]</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC(C)=O)O[C@H]1[C@@H](O)CC[C@@]2(C)[C@]1([H])CC[C@@]1([H])[C@]3([H])CC[C@H](C=C)[C@@]3(C)CC[C@]21[H]</smiles> is Verrucoside. It has the role of metabolite . It is also related to or classified as steroid saponin .


The molecule <smiles>C(C=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleotide-alditol having cytidine-5'-diphosphate and glycerol as the nucleotide and alditol components respectively. It is also related to or classified as nucleotide-alditol  .


The molecule <smiles>C1=CC=C2N=C\\3C(=C(C(=O)/C3=C/C4=CC=C(C=C4)O)C5=C6C(=NC7=CC=CC=C67)/C(=C\\C8=CC=C(C=C8)O)/C5=O)C2=C1</smiles> is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.


The molecule <smiles>COc1ccc(C\C(=N/O)C(=O)NCCc2c[nH]cn2)cc1Br</smiles> <smiles>COc1ccc(C\C(=N/O)C(=O)NCCc2c[nH]cn2)cc1Br</smiles> is A  monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has the role of H3-receptor antagonist . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as ketoxime  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as imidazoles , monomethoxybenzene , bromobenzenes .


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


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


The molecule <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@H](NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2)[C@@H](C)O</smiles> <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@H](NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2)[C@@H](C)O</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from  Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has the role of metabolite . It has the role of antimalarial .    It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , 1,3-thiazoles , 1,3-oxazoles .


The molecule <smiles>CC(=O)NCP(=O)(O)O</smiles> is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-).


The molecule <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2</smiles> <smiles>CC(C)[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has the role of metabolite . It has the role of antimalarial .    It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide , 1,3-thiazoles , 1,3-oxazoles .


The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)N/C=C/C4=CC(=C(C=C4)Br)OC5=C(C(=C1C=C5)Br)O)Br)O)Br</smiles> is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.


The molecule <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(O)C=C(CC)C=C3C(=O)OC)O</smiles> <smiles>O=C1C(=O)C2=C(O)C=CC=C2C(=C1C3=C(O)C=C(CC)C=C3C(=O)OC)O</smiles> is WS-5995-D. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O(C[C@H]1O[C@@H](CC1)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@@H](CC1)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> is A 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 2-deoxyribose bisphosphate .


The molecule <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(O)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> <smiles>[H][C@]12Cc3cc(\C=C\c4cc(O)c(CC=C(C)C)c(O)c4)cc(O)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C</smiles> is A stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as stilbenoid , organic heterotricyclic compound , resorcinols , cyclic ether .


The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C</smiles> is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone.


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)C[C@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)C[C@H]5O)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin L. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .