mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N12CCCCN1C(N(C2=S)C=3C(=CC(=C(C3)SCC(=O)OC)Cl)F)=O</smiles> is A triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl  and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as methyl ester .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as aryl sulfide, triazolopyridazine, thiocarbonyl compound, monochlorobenzenes.
The molecule <smiles>C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of drug metabolite. It is also related to or classified as beta-D-glucosiduronate .
The molecule <smiles>CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1[O]</smiles> is an aminooxyl that is pyrroline substituted by an oxidanediyl group at position 1, by methyl groups at positions 2, 2, 5 and 5, and by a [(methylsulfonyl)sulfanyl]methyl group at position 3. It is a highly reactive thiol-specific spin label. It has the role of spin label. It is also related to or classified as pyrroline .  It is also related to or classified as thiosulfonate ester . It is also related to or classified as aminoxyls.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CCC</smiles> is Phenylmethyl butanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>O1/C(/C[C@]2([C@@]1(C[C@H]([C@@H]2/C=C/[C@H](CCCC(C)O)O)O)[H])[H])=C\CCCC(O)=O</smiles> is A prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin I2. It is a conjugate acid of 19-hydroxyprostaglandin I2(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as prostaglandins I . It is also related to or classified as triol, hydroxy monocarboxylic acid.
The molecule <smiles>O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O</smiles> is A quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has the role of plant metabolite. It is also related to or classified as quinate.
The molecule <smiles>[Y+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of yttrium(III). It has the role of NMR chemical shift reference compound. It is also related to or classified as yttrium molecular entity, inorganic nitrate salt.
The molecule <smiles>C=1C(=CC(=CC1)C=2C=CC=C(C2)C(=O)C)C3=NN(C=C3)CCN4CCOCC4</smiles> is A member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has the role of LRH-1 antagonist. It is also related to or classified as pyrazoles, ring assembly, morpholines, methyl ketone, aromatic ketone.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)C(O)=C(O)C(O)=C2</smiles> is Quercetagetin 3-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC=C(CCC(C=CC1(O)C)C(C)C)C</smiles> is A germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as alicyclic compound, germacrane sesquiterpenoid, olefinic compound.
The molecule <smiles>FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F</smiles> is perfluoro-N-(4-methylcyclohexyl)piperidine. It has the role of blood substitute. Its functional parent is N-cyclohexylpiperidine. It is also related to or classified as organofluorine compound .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-L-glycero-D-manno-heptose(2-).
The molecule <smiles>[H+].[O-]C(=O)c1cccnc1C([O-])=O</smiles> is A carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of quinolinate(2-).  It is also related to or classified as carboxypyridinecarboxylate . It is also related to or classified as quinolinate.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O</smiles> is conjugate base of prostaglandin I2. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a conjugate acid of bradykinin. It is also related to or classified as peptide cation.
The molecule <smiles>OC(=O)CNC(=O)C1=NC=C(C=C1O)C1=CC(=NO1)C1=CC(Cl)=CC=C1</smiles> is A member of the class of isoxazoles that is 1,2-oxazole substituted by 3-chlorophenyl and 6-[(carboxymethyl)carbamoyl]-5-hydroxypyridin-3-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of factor inhibiting HIF (FIH) and a potential treatment for obesity. It has the role of anti-obesity agent. It is also related to or classified as secondary carboxamide .    It is also related to or classified as isoxazoles . It is also related to or classified as monocarboxylic acid, pyridinecarboxamide, monohydroxypyridine, monochlorobenzenes.
The molecule <smiles>O(C1=C(OC)C=C(OC(=O)C)C=C1OC)C</smiles> is 3,4,5-Trimethoxyphenyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is a sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a 16,17-didehydropregnenolone.
The molecule <smiles>O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as 14-methyl-hexadecanoyl and 12-methyl-tetradecanoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>C1(=CC(=CC(=C1)OC)C)OC</smiles> is A member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as toluenes, methoxybenzenes.
The molecule <smiles>Oc1ccc(Br)cc1Cl</smiles> is A halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is also related to or classified as organobromine compound . It is also related to or classified as halophenol . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C=1(C[C@@]2([C@H](C(CC2)=C(C)C)CCC1)C)C</smiles> is sesquiterpene from T. versicolor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CNCCC1=CNC2=C1C=C(C=C2)OC</smiles> is a tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. It derives from a serotonin.
The molecule <smiles>C[Cd]C</smiles> is an organocadmium compound that is cadmium substituted by two methyl groups. It has the role of NMR chemical shift reference compound. It is also related to or classified as organocadmium compound.
The molecule <smiles>OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is 4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z-octacosaoctaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(=CN=C2)N)O)O)COP(=O)(O)O</smiles> is A 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has the role of bacterial metabolite. It is a conjugate acid of 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium. It is also related to or classified as aminoimidazole, 1-(phosphoribosyl)imidazole.
The molecule <smiles>S(=O)(=O)(NC1=NOC(=C1)CO)C2=CC=C(N)C=C2</smiles> is 5-Hydroxysulfamethoxazole.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C(CCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is A differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has the role of signalling molecule. It has the role of eukaryotic metabolite. It is also related to or classified as dichlorobenzene . It is also related to or classified as monomethoxybenzene, resorcinols, differentiation-inducing factor.
The molecule <smiles>CC(=O)O.C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N.O.O.O</smiles> is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It contains a desmopressin acetate (anhydrous).
The molecule <smiles>O1C[C@]([C@H](C1=O)O)(O)CO</smiles> is D-apionolactone. Its functional parent is D-apiofuranose. It is also related to or classified as gamma-lactone .
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1</smiles> is A flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O</smiles> is A guanidinium ion obtained by protonation of both guanidino groups of streptidine; major species at pH 7.3. It is a conjugate acid of streptidine. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC1=CC(=O)C(C1(C)C)CC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclic ketone. It derives from an acetic acid. It is a conjugate acid of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate.
The molecule <smiles>CC(O)=CC(O)=O</smiles> is 3-hydroxybut-2-enoic acid. It is also related to or classified as 3-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O(C1=CC=C(COC=O)C=C1)C</smiles> is 4-Methoxybenzyl formate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>[C@@H]1([C@@](OC(C(O)=O)=C[C@@H]1O)([C@@H]([C@@H](CNC(CCCC(=O)O)=O)O)O)[H])NC(C)=O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has the role of hapten. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-acetylneuraminic acids, acetamides.
The molecule <smiles>S1C(C1)CCCC#N</smiles> is Thiiranebutanenitrile. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>C(N)(=O)[C@@H](O)C1=CC=CC=C1</smiles> is A mandelamide in which the stereocentre at position 2 has S-configuration. It is also related to or classified as mandelamide .
The molecule <smiles>C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
The molecule <smiles>C1CCC2CCCCC2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is the decahydro- derivative of naphthalene. It has the role of solvent. It is also related to or classified as ortho-fused bicyclic hydrocarbon.
The molecule <smiles>O1C[C@]([C@H](C1O)O)(O)CO</smiles> is the furanose form of D-apiose. It is also related to or classified as carbohydrate .
The molecule <smiles>O1C(C(=O)NCC)=CC=C1</smiles> is N-ethyl-2-Furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO)OO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. It is a 2-monoglyceride and a lipid hydroperoxide. It derives from a 15(S)-HPETE.
The molecule <smiles>CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> is pyraclofos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organochlorine insecticide, organothiophosphate insecticide, pyrazoles, organosulfur compound, organic thiophosphate, monochlorobenzenes.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O</smiles> is A 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has the role of estrogen. It has the role of carcinogenic agent. It has the role of human urinary metabolite. Its functional parent is estrone. It is also related to or classified as phenolic steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as catechols . It is also related to or classified as 4-hydroxy steroid, 3-hydroxy steroid.
The molecule <smiles>OC(=O)CCC#CCC#CCC#CCC#CCCCCCCCC</smiles> is 4,7,10,13-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C=1(C=C(C(=C(C1)I)OC=2C=CC(=CC2)O)I)CCC(O)=O</smiles> is A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine.  It is also related to or classified as phenols .  It is also related to or classified as organoiodine compound . It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>C=1(C=CC(=CC1S(C)(=O)=O)C(F)(F)F)C(C(C(C2CC2)=O)C#N)=O</smiles> is A beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as sulfone . It is also related to or classified as cyclopropanes, beta-diketone, aromatic ketone, (trifluoromethyl)benzenes.
The molecule <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(OC)=C4OC)C)(C)C</smiles> is 4-[(3,3-Dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-alanine.
The molecule <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1O</smiles> is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. Its functional parent is pseudooxynicotinium(1+). It is a conjugate acid of 2,6-dihydroxypseudooxynicotine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)C[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of leucinium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-leucine. It is also related to or classified as leucinium .
The molecule <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCCCCC</smiles> is 7,10,13,16-Docosatetraynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CS(C=1C=C(C=CC1C(C=2C=NOC2C3CC3)=O)C(F)(F)F)(=O)=O</smiles> is A member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has the role of proherbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as sulfone .  It is also related to or classified as isoxazoles . It is also related to or classified as cyclopropanes, aromatic ketone, (trifluoromethyl)benzenes.
The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C[C@]4([C@@H](O4)C[C@@H]1OC(=O)C)C)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.
The molecule <smiles>O(C1=CC=2N(C=3C(C(=O)C2C(O)=C1)=CC=CC3)C)C</smiles> is 1-Hydroxy-3-methoxy-10-methylacridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is also related to or classified as O-glycosyl-L-serine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C([C@H](CCCC[NH3+])[NH3+])(=O)OC[C@@H](COP(OC[C@H](OC(CCCCCCCCCCC(CC)C)=O)COC(CCCCCCCCCCCCC(CC)C)=O)(=O)[O-])O</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as 14-methyl-hexadecanoyl and 12-methyl-tetradecanoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+) .
The molecule <smiles>C[C@@H](C=O)C([O-])=O</smiles> is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is also related to or classified as 2-methyl-3-oxopropanoate .
The molecule <smiles>O(C(=O)CCCC1=CC=CC=C1)C</smiles> is Methyl 4-phenylbutanoate. It is also related to or classified as fatty acid methyl ester .
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]([C@H](O[C@@H]2O)CO)O)O)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</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)[H])C</smiles> is taurochenodeoxycholate 3-sulfate. It is also related to or classified as bile acid anion, steroid sulfate oxoanion.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OCC=C(C)C)C2)C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3</smiles> is 5,4'-Dihydroxy-3,6,3'-trimethoxy-7-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=CCC[NH2+]CCCC[NH2+]CCC=O</smiles> is major microspecies at pH 7.3. Its functional parent is spermine(4+). It is a conjugate acid of Spermine dialdehyde. It is also related to or classified as aldehyde .
The molecule <smiles>[4He]</smiles> is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It is also related to or classified as helium atom .
The molecule <smiles>CC(C=O)C([O-])=O</smiles> is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>CNCCCC(=O)c1cccnc1</smiles> is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is also related to or classified as pyridine alkaloid, aminoacylpyridine.
The molecule <smiles>C1C2=C(C=CC(=C2)O)OC1=O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic alcohol.
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A taxifolin that has (2S,3R)-configuration. It has the role of metabolite. It is a conjugate acid of (+)-epitaxifolin(1-). It is also related to or classified as taxifolin .