anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC(=O)/C(=C/C(=O)O)/CC(=O)O is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).
The molecule COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl.Cl.Cl is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).
The molecule N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl N1C2SC(=NN2C(=N1)C=3SN=NC3C)C(Cl)(Cl)Cl is A triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor . It has the role of fungicide .  It is also related to or classified as organochlorine compound  . It is also related to or classified as triazolothiadiazole , thiadiazoles .
The molecule [O-]C(=O)\C=C/C(Cl)=C\C([O-])=O [O-]C(=O)\C=C/C(Cl)=C\C([O-])=O is 3-chloro-cis,cis-muconate(2-). Its functional parent is cis,cis-muconate . It is also related to or classified as chlorocarboxylic acid anion .
The molecule CC1=CC(=NC(=N1)N)Cl is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor.
The molecule C1=C(C=C(C2=C1CC3=C(C2=O)C(=CC(=C3)O)O)O)C C1=C(C=C(C2=C1CC3=C(C2=O)C(=CC(=C3)O)O)O)C is A member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has the role of fungal metabolite .  It is also related to or classified as phenols  . It is also related to or classified as anthracenone .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C is N-[(3R,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent.
The molecule CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)[C@@H](C7=CC6C5C[C@@H]4CC3)O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)[C@@H](C7=CC6C5C[C@@H]4CC3)O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C is 22-hydroxylshearinine F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C is 11-deoxycorticosterone pivalate. Its functional parent is corticosterone .  It is also related to or classified as pivalate ester  . It is also related to or classified as mineralocorticoid .
The molecule [O-]Br(=O)=O.[Na+] is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.
The molecule S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)COS(O)(=O)=O is (2S,3R,4R)-2-[(2R,3S,4R,5R,6R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .
The molecule CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C is A trans-chrysanthemic acid in which both stereocentres have R configuration. Its functional parent is (R,R)-chrysanthemal . It is a conjugate acid of (R,R)-chrysanthemate . It is also related to or classified as trans-chrysanthemic acid .
The molecule CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-] is an aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an indoxyl sulfate.
The molecule [H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H] [H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H] is A diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has the role of metabolite . It is also related to or classified as diterpene alkaloid , pimarane diterpenoid , diterpene lactone , tertiary amino compound .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.
The molecule S([C@@]12N(C(=O)[C@@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C S([C@@]12N(C(=O)[C@@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C is Eutypellazine P. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C(CC(=O)N)C(C(=O)O)O is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.
The molecule CC[C@](C(=O)C)(C(=O)[O-])O is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic acid.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSCC[C@@H](C(=O)O)NC(=O)N is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine.
The molecule [H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC [H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC is hydrocortamate hydrochloride. Its functional parent is hydrocortamate . It is also related to or classified as hydrochloride .
The molecule C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. Its functional parent is (R,R)-chrysanthemol . It is also related to or classified as monoterpenoid , cyclopropanes , aliphatic aldehyde , olefinic compound .
The molecule CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O is A cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has the role of antibacterial agent . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of GABA reuptake inhibitor . It is also related to or classified as cyclic terpene ketone , carbobicyclic compound , sesquarterpenoid .
The molecule O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 is Imazalil nitrate. It is also related to or classified as conazole fungicide , imidazole fungicide .
The molecule CC(=O)CCC=O is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)O)O)O is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule COc1cccc(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)CC\C=C(/C)CCC=C(C)C)c1O COc1cccc(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)CC\C=C(/C)CCC=C(C)C)c1O is 2-decaprenyl-6-methoxyphenol. It has the role of human metabolite . It is also related to or classified as 2-methoxy-6-(all-trans-polyprenyl)phenol  .
The molecule C1(C(C1C=C(C)C)CO)(C)C C1(C(C1C=C(C)C)CO)(C)C is chrysanthemol. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as monoterpenoid , cyclopropanes .
The molecule C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as amino-acid betaine , indole alkaloid , L-tryptophan derivative .
The molecule C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O is A lysine derivative in which the alpha and epsilon nitrogens are substituted respectively with benzoylglycyl and 2-hydroxy-3-(quinoxalin-2-yl)propyl groups. It is also related to or classified as lysine derivative .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O)O is a glycosylgalactose consisting of alpha-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and an alpha-D-galactose.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
The molecule [O-]C(=O)[C@H]1CCC[NH2+]1 [O-]C(=O)[C@H]1CCC[NH2+]1 is A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .
The molecule C1([C@@H]([C@H]1C=C(C)C)CO)(C)C C1([C@@H]([C@H]1C=C(C)C)CO)(C)C is A chrysanthemol in which both chiral centres have R configuration. It is also related to or classified as chrysanthemol  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O)O)O)O is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-).
The molecule C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C C=1C(=CC(C)=CC1C)OCC(NC2=NC(=NC(=N2)N)C(C)(C)F)C is A diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively.  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , diamino-1,3,5-triazine , secondary amino compound .
The molecule O=C1N[C@@H](CO)[C@@H]([C@]1(O)C(=O)C=CC=CC=CCCC=CC)O O=C1N[C@@H](CO)[C@@H]([C@]1(O)C(=O)C=CC=CC=CCCC=CC)O is Virgaricin B. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .
The molecule C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)O)N)Cl)Cl is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion.
The molecule COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3)O is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule 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\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O 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\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O is A dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has the role of human metabolite . It is a conjugate acid of 3-decaprenyl-4,5-dihydroxybenzoate .  It is also related to or classified as catechols  . It is also related to or classified as dihydroxybenzoic acid .
The molecule [H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C [H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C is drospirenone. It has the role of contraceptive drug . It has the role of aldosterone antagonist . It has the role of progestin .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as steroid lactone .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane.
The molecule C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C C=1C(=CC(C)=CC1C)OC[C@@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (S)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule OC(CCCCCCCCCCCCCCC)C(O)C(O)=O OC(CCCCCCCCCCCCCCC)C(O)C(O)=O is 2,3-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule [C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.
The molecule O=C1C=2OC([C@H]3C[C@H](OC(=O)C)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C O=C1C=2OC([C@H]3C[C@H](OC(=O)C)C(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C is Unnamed naphterpin 2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.
The molecule C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (R)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine  .
The molecule [H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45 [H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45 is A morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It is also related to or classified as organic heteropentacyclic compound , morphinane-like compound .
The molecule CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has the role of antioxidant . It has the role of metabolite . It has the role of antibacterial drug . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as diketone  . It is also related to or classified as triol , cyclic ketone , aromatic ketone .
The molecule CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.
The molecule C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP.
The molecule [C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O [C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O is A lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has the role of mouse metabolite . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 16:0  .