mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C=O)S(=O)[O-]</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is a conjugate base of a sulfinoacetaldehyde.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a monocarboxylic acid, a member of acetamides and an enol.
The molecule <smiles>ClC1=CC=C(NCCC(OC)=O)C=C1</smiles> is Methyl 3-(4-chloroanilino)propanoate. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl. It has a role as a human metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> is A 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. Its functional parent is tetradecanoic acid. It is a conjugate acid of (R)-3-hydroxytetradecanoate. It is also related to or classified as 3-hydroxytetradecanoic acid . It is also related to or classified as (3R)-3-hydroxy fatty acid .
The molecule <smiles>[H]C(=C([H])CCCCCC)CCC([H])=C([H])CCCCCCCCCCCCC</smiles> is (7Z,11Z)-pentacosa-7,11-diene. It has the role of animal metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CNC1=NC2=C(C(=O)N(C=CC2=N1)C)CC3=CC(=C(C(=C3)Br)OC)Br</smiles> is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C</smiles> is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol.
The molecule <smiles>FC(F)(F)C1=NC(=C(C=C1)C#N)C</smiles> is 2-Methyl-6-(trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)O)C(=O)N1</smiles> is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])C(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is a monocarboxylic acid anion, an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0009.
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a vitamin, a cofactor, a plant metabolite and a human metabolite.
The molecule <smiles>S1C2=C(N=CNC2=O)C(=C1)C</smiles> is 7-Methyl-3,4-dihydrothieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is a fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.
The molecule <smiles>[209Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 208.982404 and half-life of 102 years. It is also related to or classified as polonium atom .
The molecule <smiles>CC(=CCC1=C2C(=C(C(=C1O)O)O)OC3=CC4=C(CC(O4)C(=C)C)C(=C3C2=O)O)C</smiles> is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. 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 an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.
The molecule <smiles>CC(CCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-pentadecenoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-pentadecenoic acid.
The molecule <smiles>CC1=C(C=CC=C1Cl)[N+](=O)[O-]</smiles> is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.
The molecule <smiles>COC1=CC=CC=C1OCC(COC(=O)N)O</smiles> is a carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester. It is a carbamate ester, a secondary alcohol and an aromatic ether.
The molecule <smiles>S(C=1N=CC=CC1C(O)=O)C</smiles> is 2-(Methylthio)nicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has the role of lymphocyte function-associated antigen-1 antagonist. It has the role of anti-inflammatory drug.  It is also related to or classified as sulfone . It is also related to or classified as isoquinolines, 1-benzofurans, N-acyl-L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)CC=O)C)\\C)C</smiles> is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide.
The molecule <smiles>[210Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium. It is also related to or classified as polonium atom .
The molecule <smiles>CCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.
The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C#N</smiles> is a dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of phenols, a dibromobenzene and a hydroxynitrile. It derives from a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-oxidobenzonitrile(1-).
The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is a conjugate acid of 2-deoxystreptamine(1+). It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O(C1=C(O)C=C(C=C1)C)C</smiles> is 2-Methoxy-5-methylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(CCCCCCCCCCCCCC)CCC(O)=O</smiles> is DL-4-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O=C1N=C(O)CC12C(=O)N(C(=O)C3=CC=CN32)CC4=CC=C(Br)C=C4F</smiles> is ranirestat. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1C=CC(=C(C1=O)C(=O)[O-])OC</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)C(OC)=O</smiles> is 6-Methoxyluteolin 7-glucuronide methyl ester. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. It derives from a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-).
The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC</smiles> is trans-selacholeic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
The molecule <smiles>FC(F)(F)COC=1C(=C(OC)C=CC1)C#N</smiles> is 2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=CN=CN1</smiles> is an imidazole tautomer which has the migrating hydrogen at position 1. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and an imidazole. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole.
The molecule <smiles>CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O</smiles> is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.
The molecule <smiles>C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N</smiles> is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C)CCCCCC</smiles> is 7-methyltricosane. It has the role of pheromone. It has the role of animal metabolite. It is also related to or classified as alkane .
The molecule <smiles>C([N+](=O)[O-])(Cl)(Cl)Cl</smiles> is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound.
The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C(OC)=O</smiles> is Methyl 4-(trifluoromethyl)nicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)[Sb+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium.
The molecule <smiles>c1ccc2nc3ncncc3nc2c1</smiles> is benzo[g]pteridine. It is also related to or classified as mancude organic heterotricyclic parent, polycyclic heteroarene, benzopteridine, azaarene.
The molecule <smiles>CC/C=C\\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</smiles> is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-).
The molecule <smiles>S1C(=C(N=C1)C)C(O)=O</smiles> is 4-Methyl-thiazole-5-carboxylic acid. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>[205Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 204.981165 and half-life of 1.66 h. It is also related to or classified as polonium atom .
The molecule <smiles>CC(C)CC(C)CC(C)CC=C</smiles> is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene.
The molecule <smiles>C1=CC(=C(C=C1O)[O-])C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid.
The molecule <smiles>CNC1=CC=C(C=C1)O</smiles> is the phenol that is the N-methyl derivative of 4-aminophenol. It has a role as an allergen. It derives from a 4-aminophenol.
The molecule <smiles>ClC1=CC(=C(O)C=C1)C(OC)=O</smiles> is Methyl 5-chloro-2-hydroxybenzoate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
The molecule <smiles>[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1</smiles> is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antipruritic drug. It is also related to or classified as N-alkylpyrrolidine, monochlorobenzenes.
The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)C</smiles> is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate.
The molecule <smiles>CCC1(CC(=O)NC1=O)C</smiles> is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide.
The molecule <smiles>O=C(C1=C(O)C=C(OC)C(=C1)C=O)/C=C/C=C/C</smiles> is 5′-formyl-2′-hydroxyl-4′-methoxy-(E,E)-sorbophenone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
The molecule <smiles>Cl.S1[C@H](NCC1)C(OC)=O</smiles> is Methyl 1,3-thiazolane-2-carboxylate hydrochloride. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4</smiles> is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a member of cyclopropanes, a ketone, a member of monofluorobenzenes, a tertiary amino compound and a thienopyridine.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol.
The molecule <smiles>C1CNCCNCCNCCN1</smiles> is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is also related to or classified as saturated organic heteromonocyclic parent, crown amine, azacycloalkane.
The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)O</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
The molecule <smiles>OC(=O)C=1N=CC=CC1C</smiles> is 3-Methylpicolinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA.
The molecule <smiles>CC1(OC[C@@H]2CC3=CC(=C(C(=C3[C@@H]([C@H]2CO1)C4=CC(=C(C(=C4)OC)O)OC)OC)O)OC)C</smiles> is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)CO)O)O</smiles> is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
The molecule <smiles>[Ho+3]</smiles> is holmium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as holmium molecular entity.
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@H](O)[C@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin E. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.