anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@]31[H] [H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@]31[H] is A  polycyclic cage compound isolated from Streptomyces platensis. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid , polycyclic cage , dicarboxylic acid monoamide , cyclic ether , cyclic ketone .
The molecule CC(=CCOP(=O)([O-])[O-])C is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.
The molecule COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O is A quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has the role of metabolite . It has the role of radical scavenger . It has the role of anti-HSV agent .  It is also related to or classified as ether  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as benzamides , quinoline alkaloid .
The molecule C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
The molecule C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](CC7=CC(=O)CC[C@]67C)O)C is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
The molecule C[C@H]([C@@H](C(=O)O)N)O is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion.
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)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule C[C@H](C(=O)N[C@@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,S)-fenoxanil.
The molecule C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)O is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has the role of mouse metabolite . It is a conjugate acid of 12-HEPE(1-) . It is also related to or classified as HEPE .
The molecule C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline.
The molecule CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C=O)O)C=CC(O2)(C)C)C is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde.
The molecule C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)O)C)C)\\C)/C=C/C(C(C)(C)O)OC is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an ether, an oxo monocarboxylic acid and a diol. It is a conjugate acid of a globostellatate D(1-).
The molecule O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC(=O)[C@]1(C(O)(C)C)[H])[H] O1[C@@]2(C([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])=CC(=O)[C@]1(C(O)(C)C)[H])[H] is Dehydroxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C/C(=C\\CC[C@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)C)C=CC1=O)C)/C(=O)N[C@@H](CCC(=O)N)C(=O)OC is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A.
The molecule C(CC(=O)OP(=O)([O-])[O-])[C@@H](C(=O)[O-])[NH3+] is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl phosphate.
The molecule CCCC(CC)O is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
The molecule CC(=CC=O)C is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid.
The molecule CCC(C)CCCCCCCCCCC(=O)OC is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid.
The molecule C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)O)O is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, an acetate ester and a diol. It derives from a onetine.
The molecule C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl is a chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has a role as a persistent organic pollutant and a human xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorophenylethylene.
The molecule O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO is A 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl. It is also related to or classified as 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol  .
The molecule COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)CCC4=C3C=CC(=C4)O is a 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).
The molecule C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-] is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid.
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a 4alpha-formyl steroid. It is a tautomer of a 4alpha-formyl-5alpha-cholest-7-en-3beta-ol.
The molecule CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).
The molecule CC(=O)[C@@H]1C[N+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-] is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite.
The molecule CCC(=O)CC(O)=O CCC(=O)CC(O)=O is 3-oxopentanoic acid. It is a conjugate acid of 3-oxopentanoate . It is also related to or classified as 3-oxo fatty acid , oxopentanoic acid .
The molecule CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-pentadecylbenzene-1,2,4-triol.
The molecule C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has a role as a herbicide and a synthetic auxin. It is a member of pyrimidines, a member of cyclopropanes and an organochlorine pesticide. It contains a primary amino group. It is a conjugate acid of an aminocyclopyrachlor(1-).
The molecule CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC is a phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine and a tert-butanol.
The molecule C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It derives from a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion.
The molecule C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a 2-furoyl substituent at position 17. Used in combination with vilanterol trifenate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as an anti-allergic agent, a prodrug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a corticosteroid, a fluorinated steroid, a steroid ester, a 2-furoate ester, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
The molecule CN=[N+](CC[C@@H](C(=O)O)N)[O-] is a non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is an azoxy compound and a non-proteinogenic alpha-amino acid.
The molecule C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])O C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])O is A HEPE(1-) that is the conjugate base of 12-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HEPE(1-) .
The molecule C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.
The molecule C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)[O-])(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)[O-])CO)C)[C@H](C5=COC=C5)O is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is a conjugate base of a limonoic acid.
The molecule [O-]S[O] is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).
The molecule CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC is the O-debenzoyl analogue of cocaine. It has a role as a central nervous system depressant, a peripheral nervous system drug, an analgesic, a metabolite, an opioid analgesic and a mouse metabolite. It is a tropane alkaloid, a methyl ester and a tertiary amino compound. It derives from an ecgonine. It is a conjugate base of an ecgoninium methyl ester(1+).
The molecule CSCCCCCCC(C(=O)O)NO is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N-hydroxytetrahomomethioninate.
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope.
The molecule C/C(=C\\C(=C\\C1=CC=CC=C1)\\C)/C=C/C2=CC(=CC(=O)O2)OC 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 a role as an Aspergillus metabolite.
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O is a linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has a role as an epitope.
The molecule O=O is a diatomic oxygen, a gas molecular entity and an elemental molecule. It has a role as an anti-inflammatory drug, a reagent, a nutrient, a micronutrient, an oxidising agent, a human metabolite, a member of food packaging gas and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydridodioxygen(1+).
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite.
The molecule CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2 is a camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a camphorsulfonate salt and an azepinoindole. It contains a (S)-camphorsulfonate and a rucaparib(1+).
The molecule CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).
The molecule C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)N is a tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of an Asp-Gly-Glu(3-).
The molecule CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. It derives from a L-asparagine and a L-methionine.
The molecule CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose.
The molecule COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-] is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a 9-HPODE(1-). It is a conjugate base of a linoleic acid.
The molecule CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It derives from a (2S)-flavanone.
The molecule CC1=C(SC(=N1)NC(=O)C2=CC=CC=C2)C3=CC(=NN3)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N is a hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has a role as an angiotensin receptor agonist. It is a biaryl, an oligopeptide, a member of benzamides, a member of 1,3-thiazoles and a member of pyrazoles.
The molecule CSCCCCCCCC[C@@H](C(=O)[O-])NO is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine.
The molecule CC(=CCC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)O)O)C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)COC(=O)C)O is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin and a disaccharide derivative.
The molecule CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C=C\\C(CCCCCC(=O)O)O)O is a docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T4(1-).
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O is a zwitterion derived from heparosan D-glucuronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan D-glucuronic acid.
The molecule CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC is A phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has the role of human metabolite . It is also related to or classified as phosphatidylethanolamine zwitterion  .
The molecule C1=C(C(=NC(=O)C1=O)Cl)[O-] is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is a conjugate base of a 6-chloro-3-hydroxypyridine-2,5-dione.