mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C(=O)C=CC(=O)C2=C1</smiles> is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene.
The molecule <smiles>OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1</smiles> is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has the role of iron chelator. It is a conjugate acid of ferrozine(2-). It is also related to or classified as pyridines, arenesulfonic acid, 1,2,4-triazines.
The molecule <smiles>CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxyoctadecanoate that is the conjugate base of (9S,10R)-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-epoxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxyoctadecanoate.
The molecule <smiles>O=C1OC(C2=CC(OC)=C(O)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C=CC([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Territrem E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCNC(=O)C)C(C([O-])=O)[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+).
The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C4=C([C@@H](O)CC4=O)C=C3C=C2O</smiles> is Lingustrone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-]C(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal having 2E,4Z,6E,8E-double bond geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite.
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)N</smiles> is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.
The molecule <smiles>[H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1</smiles> is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has the role of iron chelator. It is also related to or classified as organic sodium salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; 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 6-O-phosphono-D-glucono-1,5-lactone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-D-Glcp-(1->3)-D-Galp.
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O</smiles> is a C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has the role of NMR chemical shift reference compound. It has the role of reagent. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#24 and a (3R)-3,14-dihydroxymyristic acid.
The molecule <smiles>O[C@H](C/C=C\CCCCC)\C=C\C=C\CCC(=O)CCCC(O)=O</smiles> is 6,7-dihydro-5-oxo-12-epi-LTB4. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>O=CC(CCCCCCCC=C)C</smiles> is A monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is also related to or classified as 2-methyl-branched fatty aldehyde . It is also related to or classified as monounsaturated fatty aldehyde.
The molecule <smiles>CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human metabolite. It is an O-tetradecanoylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has the role of reagent. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 12-(phosphonooxy)octadecanoic acid.
The molecule <smiles>CC1=C(C=CC(=C1)S(=O)(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.
The molecule <smiles>C=1(C(CO)(O)C)C=CC=CC1</smiles> is A glycol that is cumene carrying two hydroxy substituents at positions 1 and 2. It is also related to or classified as glycol . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)C(C2=C(NC3=CC=CC=C32)Br)O)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
The molecule <smiles>O1C([C@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)C2O)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C(OC)=C(O)C4OC)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)CO</smiles> is Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl</smiles> is A hydrate that is the hemipentahydrate form of cadmium dichloride. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C/C(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-icosenoyl-CoA. It is a conjugate base of a trans-2-icosenoyl-CoA.
The molecule <smiles>C#C[C@H](O)/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCCCCCC/C=C/[C@@H](O)C#C</smiles> is an enyne that is (4E,15Z,21Z,32E)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne substituted by hydroxy groups at positions 3 and 34 (the 3R,34R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
The molecule <smiles>CC(=O)N1CCC[C@@H]1C(O)=O</smiles> is N-acetyl-D-proline. It is also related to or classified as pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, D-proline derivative.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O</smiles> is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite.
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C=3C(OC)=C(OC)C(O)=CC3OC</smiles> is Lonchocarpan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine. It has the role of adenosine A2A receptor antagonist.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as furans, aromatic ether, quinazolines, quinoxaline derivative, aromatic amide.
The molecule <smiles>C[C@@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O</smiles> is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
The molecule <smiles>CCCCCCCCC(C(=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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydecanoic acid. It is a conjugate acid of a 2-hydroxydecanoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O</smiles> is the ammonium ion resulting from the protonation of the amino group of psychosine. It has a role as a human metabolite. It is a conjugate acid of a psychosine.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
The molecule <smiles>C[C@H]1CC[C@@H](C[C@@H]1O)C(=C)C</smiles> is a dihydrocarveol with (1S,2S,4S)-stereochemistry. It has a role as a plant metabolite. It is an enantiomer of a (-)-dihydrocarveol.
The molecule <smiles>Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1</smiles> is A hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has the role of alpha1B-adrenoceptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C</smiles> is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has the role of human blood serum metabolite. It is a conjugate acid of N-acetyl-1-methyl-L-histidinate. It is also related to or classified as N-acetyl-L-amino acid, L-histidine derivative.
The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound.
The molecule <smiles>S(CCNC1CCCCC1)(O)(=O)=O</smiles> is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has the role of Good's buffer substance.  It is also related to or classified as secondary aliphatic amine . It is also related to or classified as alkanesulfonic acid.
The molecule <smiles>C1=CNC(=C1)C(=O)O</smiles> is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)[OH+]</smiles> is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.
The molecule <smiles>Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O</smiles> is A phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has the role of chelator. It is also related to or classified as arenesulfonic acid, phenanthrolines.
The molecule <smiles>[NH3+][C@H](Cc1ccccc1)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C([C@H](C(=O)CO)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate.
The molecule <smiles>CCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is tridecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a tridecanoic acid.
The molecule <smiles>OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is A 1-monoglyceride in which the acyl group is specified as (9E)-octadecenoyl. Its functional parent is elaidic acid. It is also related to or classified as 1-acylglycerol 18:1 .
The molecule <smiles>CCCCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is tetradecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol, a fatty alcohol 14:0 and a primary alcohol.
The molecule <smiles>CC1=CC(=O)C(=C(C1=O)O)OC</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.
The molecule <smiles>C(CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O)CCO</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.
The molecule <smiles>C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cystine anion. It is an enantiomer of a D-cystine. It is a tautomer of a L-cystine zwitterion.
The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antineoplastic agent. It has the role of immunological adjuvant. It has the role of allergen. It has the role of epitope. It has the role of antigen. Its functional parent is alpha-D-galactose. It is also related to or classified as N-acyl-beta-D-galactosylphytosphingosine . It is also related to or classified as glycophytoceramide.
The molecule <smiles>CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O</smiles> is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. Its functional parent is menadione. It is a conjugate acid of menadione sulfonate. It is also related to or classified as organosulfonic acid .
The molecule <smiles>C=1C=CC=C(C1N)OS(O)(=O)=O</smiles> is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 2-aminophenol. It is a conjugate acid of 2-aminophenyl sulfate. It is also related to or classified as aryl sulfate, substituted aniline.
The molecule <smiles>C[C@H](/C=C/CC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.
The molecule <smiles>CC(C)c1ccccc1</smiles> is an alkylbenzene that is benzene carrying an isopropyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>[Na+].[Na+].[O-][Se]([O-])=O</smiles> is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has the role of nutraceutical. It is also related to or classified as inorganic sodium salt, selenite salt.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)O</smiles> is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It derives from a glycerol.
The molecule <smiles>CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\\C</smiles> is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It derives from a beta-D-gentiobiosyl crocetin and a gentiobiose.