anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=C3C=CC(=C4)O)O 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 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1 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 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 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 C1=COC=CO1 is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.
The molecule 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 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 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 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 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 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 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 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 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 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 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 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 C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 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 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 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 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 N[C@H](C[SeH])C(O)=O N[C@H](C[SeH])C(O)=O 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 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 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 is kanamycin A. It has the role of bacterial metabolite . It is also related to or classified as kanamycins .
The molecule [H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 [H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12 is the hydrochloride hydrate salt of ziprasidone. It is also related to or classified as hydrate , hydrochloride .
The molecule CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1 CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1 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 [C@@H](CC(C)=O)(C(=O)[O-])[NH3+] [C@@H](CC(C)=O)(C(=O)[O-])[NH3+] 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 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 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 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 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 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 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 C=1(C(=CNC(N1)=O)C)OC C=1(C(=CNC(N1)=O)C)OC 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 Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1 Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1 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 [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 [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 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 [N+](CCCl)(C)(C)C [N+](CCCl)(C)(C)C 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 P([C@H](NC(=O)C)C)([O-])(=O)O P([C@H](NC(=O)C)C)([O-])(=O)O 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 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 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 is Pneumatopterin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CSCCS([O-])(=O)=O CSCCS([O-])(=O)=O 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 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 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 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 C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O 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 P([C@H]([NH3+])C)([O-])(=O)[O-] P([C@H]([NH3+])C)([O-])(=O)[O-] 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 [H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21 [H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21 is (-)-folicanthine. Its functional parent is (-)-chimonanthine . It is also related to or classified as folicanthine  .
The molecule O[C@H]1CC[C@@H](CC1)C([O-])=O O[C@H]1CC[C@@H](CC1)C([O-])=O 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 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 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 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 CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21 CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21 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 C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O 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 C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3 C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3 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 O=C1N2C=CNC2=NC2=C1N=CN2 O=C1N2C=CNC2=NC2=C1N=CN2 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 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 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 is Artabotryside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H][As](O)O [H][As](O)O is arsonous acid. It is a conjugate acid of arsonite(1-) . It is also related to or classified as arsonous acids .
The molecule 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 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 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 [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 [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 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 O=C1NC=2N(C=3NC=NC31)C=CN2 O=C1NC=2N(C=3NC=NC31)C=CN2 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 NC(CO)C([O-])=O NC(CO)C([O-])=O 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 CCOP(=S)(OCC)SCSC(C)(C)C CCOP(=S)(OCC)SCSC(C)(C)C 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 Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O 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 COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 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 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 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 is Bryophyllin A. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .
The molecule P(CNC(=O)C)([O-])(=O)O P(CNC(=O)C)([O-])(=O)O 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 Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1 Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1 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 Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O is 6-bromo-tricosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule [H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O [H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O 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 [H][Sb+]([H])[H] [H][Sb+]([H])[H] is trihydridoantimony(.1+). It is also related to or classified as inorganic radical cation , antimony hydride .
The molecule [As+](CCO)(C)(C)C [As+](CCO)(C)(C)C 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 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 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 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 [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 [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 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 O=C1O[C@@H](CC=CC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C O=C1O[C@@H](CC=CC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C is Ilyoresorcy I. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .
The molecule OC1CCC(CC1)C(O)=O OC1CCC(CC1)C(O)=O is A 4-hydroxy monocarboxylic acid that is cyclohexane substituted by a carboxy group at position 1 and a hydroxy group at position 4. It has the role of human urinary metabolite . Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as 4-hydroxy monocarboxylic acid .
The molecule OCC(=O)COP(O)(O)=O OCC(=O)COP(O)(O)=O is A member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is dihydroxyacetone . It is a conjugate acid of glycerone phosphate(2-) . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as glycerone phosphates .
The molecule CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O is A disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. Its functional parent is alpha-D-galactose . It is also related to or classified as methyl glycoside , disaccharide derivative .
The molecule O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C is Rhamnazin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .