mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has the role of protein synthesis inhibitor. It is also related to or classified as oligonucleotide .
The molecule <smiles>O=C(NCC(O)=O)C=1C(N)=CC=CC1</smiles> is 2-Aminohippuric acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea F/BA, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
The molecule <smiles>C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]</smiles> is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).
The molecule <smiles>O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O</smiles> is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12</smiles> is Mammea F/BB, (-)-. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC[C@H]1CCCCCC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is also related to or classified as UDP-monosaccharide(2-) . It is also related to or classified as UDP-N-acetyl-D-galactosamine(2-) .
The molecule <smiles>Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has the role of antioxidant. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of angiogenesis modulating agent. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O</smiles> is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.
The molecule <smiles>CCCCCCC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid.
The molecule <smiles>[O-][N+](=O)c1ncc[nH]1</smiles> is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has the role of antitubercular agent. Its functional parent is 1H-imidazole. It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1</smiles> is Agatharesinol acetonide. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC</smiles> is A dithiophosphatidylcholine that is sn-dithiophosphatidylcholine in which the acyl substituents at S-1 and S-2 are both heptanoyl. It is also related to or classified as dithiophosphatidylcholine.
The molecule <smiles>OC=1C=C(NCC)C(=CC1O)C(=O)N</smiles> is 2-(Ethylamino)-4,5-dihydroxybenzamide. Its functional parent is anthranilic acid. It is also related to or classified as benzamides.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1</smiles> is Sequosempervirin F. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine.
The molecule <smiles>CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O</smiles> is A polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine  with the alcohol group of the threonine residue. It has the role of calcium-dependent antibiotics. It has the role of antibacterial drug. It has the role of bacterial metabolite.   It is also related to or classified as macrolide .  It is also related to or classified as macrocycle . It is also related to or classified as heterodetic cyclic peptide, lipopeptide antibiotic, lipopeptide.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has the role of xenobiotic. It has the role of phytotoxin. It has the role of plant metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, triol, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>[H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(OC)c1</smiles> is Sequosempervirin D. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C1C=CC(=CN1[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)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD.
The molecule <smiles>CCOc1ccccc1</smiles> is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group. It is also related to or classified as aromatic ether.
The molecule <smiles>COc1cc(ccc1O)[C@H](\C=C\c1ccc(O)cc1)[C@H](O)CO</smiles> is Sequosempervirin B. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O</smiles> is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.
The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=O)C)O)(C)C</smiles> is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone.
The molecule <smiles>Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O</smiles> is A naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has the role of histological dye. It is also related to or classified as naphthols, C-nitro compound.
The molecule <smiles>[H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is 8beta-hydroxy-isopimar-15-en-19-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having linoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule <smiles>[O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O</smiles> is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is also related to or classified as biphenyls, C-nitro compound.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](\C=C\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=CC(=CC(=C1N)C)O</smiles> is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid.
The molecule <smiles>S1C(\C=C\CC(OC)=O)=CC=C1</smiles> is Methyl (3E)-4-(2-thienyl)-3-butenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)C1=NCCC1</smiles> is A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has the role of metabolite. It has the role of flavouring agent. It has the role of Maillard reaction product. It is also related to or classified as pyrroline . It is also related to or classified as acylimine, methyl ketone.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 12S,13S-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has the role of xenobiotic. It has the role of plant metabolite. It has the role of human urinary metabolite.  It is also related to or classified as tertiary alcohol .     It is also related to or classified as polyether . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, aromatic ether, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>[O-][N+](=O)c1cccc(I)c1</smiles> is A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.  It is also related to or classified as organoiodine compound . It is also related to or classified as C-nitro compound.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)[O-])O)O</smiles> is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has the role of xenobiotic. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It has the role of human urinary metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as pentol .  It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C(=O)O)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\C=C/c1ccc(O)cc1</smiles> is 8alpha-hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C[C@@H](CC1=CC=CC=C1)[NH2+]C</smiles> is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.
The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a L-alpha-phenylglycine.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O</smiles> is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate.
The molecule <smiles>Oc1ccc([N+]([O-])=O)c2cccnc12</smiles> is A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of antifungal agent. It has the role of renal agent. It is also related to or classified as C-nitro compound, monohydroxyquinoline.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C</smiles> is 3-acetoxylabda-8(20),13-dien-15-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)OC)O</smiles> is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
The molecule <smiles>O(C(C)(C)C)C(=O)N[C@@H](CCCCNC(OC(C)(C)C)=O)C(O)=O</smiles> is N2,N6-Bis{[(2-methyl-2-propanyl)oxy]carbonyl}lysine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>C1C[C@H](O[C@@H]1COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=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 a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO</smiles> is Quercetin 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3</smiles> is A naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. Its functional parent is 4-nitrophenol. It is also related to or classified as naphthoate ester.
The molecule <smiles>C1=C(C(=O)C(=CC1=O)Cl)O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).
The molecule <smiles>FC(F)(F)C1=CC=C(C=C1)C(O)C(Cl)(Cl)Cl</smiles> is 2,2,2-trichloro-1-[4-(trifluoromethyl)phenyl]ethanol. It has the role of insecticide. It is also related to or classified as organic molecular entity.