mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCC(O)=O</smiles> is A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of algal metabolite. It is a conjugate acid of dodecanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCC(=O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. Its functional parent is trans-sinapic acid. It is a conjugate acid of 16-sinapoyloxypalmitate.  It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as guaiacols .  It is also related to or classified as aromatic primary alcohol .    It is also related to or classified as enone . It is also related to or classified as pentacyclic triterpenoid, carbopolycyclic compound, oxo monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> is the trans-isomer of 2-hexacosenoic acid. It is also related to or classified as 2-hexacosenoic acid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is an anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin. Its functional parent is doxorubicin. It is a conjugate acid of 4'-epidoxorubicin. It is also related to or classified as anthracycline cation.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has the role of estrogen. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human metabolite. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.
The molecule <smiles>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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc. It is also related to or classified as beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-) . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C</smiles> is A 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has the role of human urinary metabolite. Its functional parent is estriol. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C[C@H](C(=O)[O-])[NH2+][C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O</smiles> is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]</smiles> is A bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is also related to or classified as 3-oxo-5alpha-steroid .  It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as bile acid, 5alpha-cholanic acids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C</smiles> is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.
The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]</smiles> is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator. It is also related to or classified as organic calcium salt.
The molecule <smiles>[C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C</smiles> is 3a,7b,21-trihydroxy-5b-cholanoic acid. It has the role of androgen.  It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 21-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O</smiles> is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.
The molecule <smiles>O=C(NCCCCNC(=O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> is JBIR-94. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(=O)CNC(=O)Cc1ccc(O)cc1</smiles> is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has the role of mouse metabolite. Its functional parent is phenylacetylglycine. It is also related to or classified as N-acylglycine .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octol. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .    It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 6alpha-hydroxy steroid, 26-hydroxy steroid, 4-hydroxy steroid.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C</smiles> is deoxycholic acid 3-glucuronide. Its functional parent is deoxycholic acid. It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)N</smiles> is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative.
The molecule <smiles>[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate acid of EDTA(3-). It is also related to or classified as tetracarboxylic acid anion.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)c(OC)c41</smiles> is 19(E)-18-demethoxygardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C</smiles> is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as sialyl 6-sulfo Lewis X. It is also related to or classified as sialopentaosylceramide, oligosaccharide sulfate.
The molecule <smiles>C([C@H]1C(=O)NC(=O)N1)C(=O)O</smiles> is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O</smiles> is A member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. Its functional parent is zebularine. It is also related to or classified as pyrimidone, pyrimidine ribonucleosides.
The molecule <smiles>OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O</smiles> is A lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has the role of metabolite. It is also related to or classified as lyxonate.
The molecule <smiles>CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O</smiles> is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCOC(=O)[C@@H](C)O</smiles> is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. Its functional parent is L-arginine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).
The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.
The molecule <smiles>O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)O)=CC2=CC=C1)C=C(O)CC</smiles> is Streptoketide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]</smiles> is A magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator. It is also related to or classified as magnesium salt.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O</smiles> is A disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. Its functional parent is alpha-mannobiose. It is also related to or classified as disaccharide derivative.
The molecule <smiles>COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO</smiles> is Genipin. It has the role of uncoupling protein inhibitor. It has the role of antioxidant. It has the role of cross-linking reagent. It has the role of hepatotoxic agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCN4CCN(CC4)CCO</smiles> is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug.
The molecule <smiles>O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C</smiles> is geranyl isobutyrate.  It is also related to or classified as carboxylic ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A 5,8,11-eicosatrienoic acid in which all three double bonds adopt cis-configuration. It is a conjugate acid of (5Z,8Z,11Z)-icosatrienoate. It is also related to or classified as 5,8,11-eicosatrienoic acid .
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)N(C)C)O</smiles> is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.
The molecule <smiles>C1(OC(=O)CC1)CCCCCC</smiles> is A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has the role of flavouring agent. It has the role of anticonvulsant. It has the role of food additive. It is also related to or classified as gamma-lactone . It is also related to or classified as tetrahydrofuranone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O</smiles> is A N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has the role of epitope. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-). It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>C=12C(N=CN(C1N=CN2)C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 3. It is also related to or classified as methylhypoxanthine .
The molecule <smiles>C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
The molecule <smiles>C1(OC(=O)CC1)CCCC</smiles> is A gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has the role of insect attractant. It has the role of flavouring agent. It has the role of mammalian metabolite. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as volatile organic compound, tetrahydrofuranone.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> is the cis-isomer of 2-hexacosenoic acid. It is also related to or classified as 2-hexacosenoic acid .
The molecule <smiles>[139La]</smiles> is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2.
The molecule <smiles>Oc1ccc(Cl)cc1C([O-])=O</smiles> is conjugate base of 5-chlorosalicylic acid. It is also related to or classified as chlorobenzoate, hydroxybenzoate.
The molecule <smiles>C=12C(NC=NC1N=CN2C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 7. It is also related to or classified as methylhypoxanthine .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C4[C@@H](O[C@@H]5OC(C(O)(C(=O)C)C(C5)O)C)[C@@]6(O[C@]7([C@H](C4=C3O)C6)NC8=NCCC8=C7)C</smiles> is Isoquinocycline B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C=12C(NC=NC1N(C=N2)C)=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 9. It is also related to or classified as methylhypoxanthine .
The molecule <smiles>C1=C(C(=O)NC(=O)N1)C=O</smiles> is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldehyde and a nucleobase analogue. It derives from a 5-hydroxymethyluracil and a thymine.
The molecule <smiles>OC(/C(=C\N)/C)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. Its functional parent is methacrylic acid. It is a conjugate acid of (Z)-3-amino-2-methylacrylate. It is also related to or classified as enamine . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.