mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE.
The molecule <smiles>OC(=O)CCC=C</smiles> is A pentenoic acid having the double bond at position 4. It is a conjugate acid of pent-4-enoate. It is also related to or classified as pentenoic acid.
The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE(1-) .
The molecule <smiles>C[Se]C[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is also related to or classified as Se-methylselenocysteinate .
The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)CC[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)CCC2=O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as lactam . It is also related to or classified as organic disulfide . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.
The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])[C@@H](O)CC[C@H](O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@H](O)CC[C@@H]2O</smiles> is an organic disulfide  isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as lactam .  It is also related to or classified as organic disulfide . It is also related to or classified as secondary alcohol . It is also related to or classified as tetrol, bridged compound, organic heterohexacyclic compound.
The molecule <smiles>C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has a role as a metabolite. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribose 5-phosphate(2-).
The molecule <smiles>COC1=CC(CC[NH3+])=CC=C1O</smiles> is A primary ammonium ion that is the conjugate acid of 3-methoxytyramine resulting from the protonation of the primary amino group; Major microspecies at pH 7.3. It is a conjugate acid of 3-methoxytyramine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> is A polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE .
The molecule <smiles>COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C</smiles> is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antileishmanial agent.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as monomethoxybenzene, organic heterotricyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=C3C=CC(=C4)O)O</smiles> is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 6. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 6beta-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A  biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from  Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is robustaflavone. It is also related to or classified as hydroxyflavone, methoxyflavone, ring assembly, biflavonoid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has a role as a carbohydrate allergen.
The molecule <smiles>C1=COC=CO1</smiles> is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO</smiles> is Quercetin 3,4'-dimethyl ether 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotetraose comprised of four D-galactose residues connected sequentially by alpha(1->3), beta(1->4) and alpha(1->3) linkages. It is also related to or classified as galacotetraose.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])[NH3+])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O</smiles> is 4'-adenylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is a conjugate acid of 4'-adenylkanamycin A. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)CC(C)C)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-leucine(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. Its functional parent is guanosine 5'-monophosphate. It is a conjugate acid of 7-methylguanosine 5'-phosphate(1-). It is also related to or classified as ammonium betaine, guanosine 5'-phosphate.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose in which the three D-galactosyl residues are connected via sequential alpha-(1->3)- and beta-(1->4)-linkages. It is also related to or classified as galactotriose.
The molecule <smiles>N[C@H](C[SeH])C(O)=O</smiles> is D-selenocysteine. It is a conjugate acid of D-selenocysteinate(1-). It is also related to or classified as D-alpha-amino acid . It is also related to or classified as selenocysteine .
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is kanamycin A. It has the role of bacterial metabolite. It is also related to or classified as kanamycins.
The molecule <smiles>[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> is the hydrochloride hydrate salt of ziprasidone. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1</smiles> is A secondary ammonium ion that is the conjugate acid of N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine resulting from the protonation of the secondary amino group; Major species at pH 7.3. It is a conjugate acid of N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>[C@@H](CC(C)=O)(C(=O)[O-])[NH3+]</smiles> is A 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is also related to or classified as 2-amino-4-oxopentanoic acid zwitterion .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has alpha-configuration. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->2)-D-Galp .
The molecule <smiles>C=1(C(=CNC(N1)=O)C)OC</smiles> is A methylthymine in which the methyl group is located at the O4-position. It has the role of human metabolite. It is also related to or classified as methylthymine, aromatic ether.
The molecule <smiles>Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1</smiles> is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has the role of protein kinase inhibitor. Its functional parent is 4-benzoylpyrazole. Its functional parent is monofluorobenzene.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzoylpyrazole . It is also related to or classified as propane-1,2-diols, primary amino compound.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O</smiles> is A compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. Its functional parent is L-cysteine. Its functional parent is benzylpenicillin. It is also related to or classified as thiazolidinedicarboxylic acid, dicarboxylic acid.
The molecule <smiles>[N+](CCCl)(C)(C)C</smiles> is A quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has the role of plant growth retardant. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>P([C@H](NC(=O)C)C)([O-])(=O)O</smiles> is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>O1[C@@H](OC2=C3[C@H](O)C[C@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=CC=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Pneumatopterin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, 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>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O</smiles> is A leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has the role of mouse metabolite. Its functional parent is leukotriene B4. It is a conjugate acid of 18-hydroxyleukotriene B4(1-). It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>P([C@H]([NH3+])C)([O-])(=O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> is (-)-folicanthine. Its functional parent is (-)-chimonanthine. It is also related to or classified as folicanthine .
The molecule <smiles>O[C@H]1CC[C@@H](CC1)C([O-])=O</smiles> is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. Its functional parent is cyclohexanecarboxylate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino hexasaccharide, which is a constituent of human breast milk. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> is folicanthine. Its functional parent is chimonanthine. It is also related to or classified as aminal . It is also related to or classified as organonitrogen heterocyclic compound, calycanthaceous alkaloid.
The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O</smiles> is A leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is leukotriene B4. It is a conjugate acid of 19-hydroxyleukotriene B4(1-). It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3</smiles> is 5-Ph-IAA is a bumped auxin-inducible degron (AID) ligand that induces Skp1-Cul1-F-box (SCF) E3 ligase complex-mediated ubiquitinaton of Arabidopsis IAA17-derived mini-AID (mAID) degron-fused target proteins in cells expressing a hole-modified Oryza sativa TIR1 (OsTIR1) mutant (F74G or F74A). It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N2C=CNC2=NC2=C1N=CN2</smiles> is A nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. Its functional parent is guanine. It is also related to or classified as imidazopurine, nucleobase analogue.
The molecule <smiles>O([C@H]1C(O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Artabotryside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][As](O)O</smiles> is arsonous acid. It is a conjugate acid of arsonite(1-). It is also related to or classified as arsonous acids.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has the role of coenzyme. It has the role of cofactor. It has the role of prosthetic group. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as corrinoid . It is also related to or classified as cobalamins.
The molecule <smiles>O=C1NC=2N(C=3NC=NC31)C=CN2</smiles> is A nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. Its functional parent is guanine. It is also related to or classified as imidazopurine, nucleobase analogue.
The molecule <smiles>NC(CO)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of serine. It has the role of fundamental metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCOP(=S)(OCC)SCSC(C)(C)C</smiles> is terbufos. It has the role of nematicide. 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 organothiophosphate insecticide, organosulfur compound, organic thiophosphate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) .
The molecule <smiles>COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](OC(C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> is Bryophyllin A. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>P(CNC(=O)C)([O-])(=O)O</smiles> is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is phosphonate(1-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has the role of diagnostic agent. It has the role of acid-base indicator. It has the role of two-colour indicator. It is also related to or classified as phenols .  It is also related to or classified as sultone . It is also related to or classified as 2,1-benzoxathiole, arenesulfonate ester.
The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-tricosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O</smiles> is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury.  It is also related to or classified as benzylpenicillenic acid . It is also related to or classified as arylmercury compound, monocarboxylic acid.
The molecule <smiles>[H][Sb+]([H])[H]</smiles> is trihydridoantimony(.1+). It is also related to or classified as inorganic radical cation, antimony hydride.
The molecule <smiles>[As+](CCO)(C)(C)C</smiles> is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has the role of xenobiotic. It has the role of marine metabolite. It has the role of human urinary metabolite. It is also related to or classified as organoarsenic compound, arsonium ion.
The molecule <smiles>OC[C@H]1OC(CO)(O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown. It is also related to or classified as tetrasaccharide .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is A 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain. It has the role of biomarker. It has the role of mouse metabolite. It has the role of human blood serum metabolite. It is also related to or classified as 24-hydroxycholesterol .
The molecule <smiles>O=C1O[C@@H](CC=CC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C</smiles> is Ilyoresorcy I. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.