mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@](C(C2)=C)(C)O)=O)(CC3)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite. Its functional parent is jacozine.  It is also related to or classified as tertiary amine oxide . It is also related to or classified as tertiary alcohol . It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone.
The molecule <smiles>SCC(NC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(O)=O</smiles> is Cysteine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C(N[C@H](C([O-])=O)CC1=CC=CC=C1)([C@@H](NC([H])=O)CCSC)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. Its functional parent is 2,6-dibromophenol. Its functional parent is pyruvic acid. It is also related to or classified as phenols . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as organobromine compound .
The molecule <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl)N</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-). It is also related to or classified as organochlorine compound .
The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@](C(C2)=C)(C)O)=O)CC3)[H])=O</smiles> is A pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has the role of Jacobaea metabolite. Its functional parent is seneciphylline.  It is also related to or classified as tertiary alcohol . It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,20R)-20-hydroxyhenicos-2-enoic acid. It is a conjugate acid of ascr#37(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O</smiles> is A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has the role of metabolite. It has the role of insulin-sensitizing drug. It has the role of electrophilic reagent. Its functional parent is prostaglandin J2. It is a conjugate acid of 15-deoxy-Delta(12,14)-prostaglandin J2(1-). It is also related to or classified as prostaglandins J .
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C</smiles> is the conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of cocaine. It is also related to or classified as ammonium ion derivative, tropane alkaloid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1</smiles> is A steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position. Its functional parent is bufanolide. It is also related to or classified as 8-hydroxy steroid, steroid lactone.
The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite. Its functional parent is jaconine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as diol .  It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone.
The molecule <smiles>C[C@H](O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has the role of mouse metabolite. Its functional parent is arachidonic acid. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is also related to or classified as HETE.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#37. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has the role of Jacobaea metabolite. Its functional parent is jacoline. It is also related to or classified as diol .  It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CO)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Serine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#36-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1NC(C(=O)NC1CC=2C=3C(NC2)=CC=CC3)C</smiles> is 3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[66Zn]</smiles> is A stable isotope of zinc with relative atomic mass 65.92603, 27.7 atom percent natural abundance and nuclear spin 0. It is also related to or classified as zinc atom .
The molecule <smiles>CC(O)CCCCCCCCO</smiles> is A diol that is decane substituted by hydroxy groups at position 1 and 9. It is a natural product found in rice root exudates and acts as an effective biological nitrification inhibitor for soil ammonia-oxidizing bacteria and archaea. It has the role of nitrification inhibitor. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as aliphatic alcohol . It is also related to or classified as secondary alcohol .
The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3([N+](CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)(CC2)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite. Its functional parent is jacoline. It is also related to or classified as tertiary amine oxide . It is also related to or classified as organic heterotricyclic compound, triol, pyrrolizine alkaloid, macrocyclic lactone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(NCCCCCC(=O)NC=1C=CC=CC1N)C2=CC=C(C=C2)C</smiles> is RG-2833. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[60Ni]</smiles> is A stable isotope of nickel with relative atomic mass 59.93079, 26.223 atom percent natural abundance and nuclear spin 0. It is also related to or classified as nickel atom .
The molecule <smiles>CC1(C)C=CC2=CC3=C(C=C2O1)OC4C=5C=CC(=CC5OCC34O)O</smiles> is tuberosin. It is also related to or classified as flavonoid . It is also related to or classified as pterocarpan .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of ascr#36(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1</smiles> is A member of the class of aziridines that is 1,3,5,2,4,6-triazatriphosphinine substituted by aziridin-1-yl groups at positions 2,2,4,4,6, and 6. It is an insect sterilant. It has the role of alkylating agent. It has the role of insect sterilant. Its functional parent is 1,3,5,2,4,6-triazatriphosphinine. It is also related to or classified as aziridines, ring assembly.
The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is an  oligosaccharide derivative consisting of a linear trisaccharide backbone of a beta-D-mannosyl residue, an N-acetyl-beta-D-glucosyl residue and (at the reducing end) an N-acetyl-beta-D-glucose residue, all linked through (1->4) glycosidic linkages, to the mannosyl residue of which are linked two separate N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide derivative.
The molecule <smiles>[H]\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]</smiles> is A pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has the role of plant metabolite. Its functional parent is senecionan. It is also related to or classified as lactone . It is also related to or classified as tertiary alcohol . It is also related to or classified as pyrrolizidine alkaloid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)CO</smiles> is Phlorizine. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C1(CCC2([H])C3([H])C(O)CC4([H])CC(O)CCC4(C)C3([H])CC(O)C12C)C(C)CCCC(C)(O)CO</smiles> is the 5alpha-stereoisomer of bufol. It has the role of animal metabolite. It is also related to or classified as bufol .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has the role of Jacobaea metabolite. Its functional parent is senecionine. It is also related to or classified as organic heterotricyclic compound, triol, pyrrolizine alkaloid, tertiary amino compound, macrocyclic lactone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#35-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(CCCCC)=C([H])CCCCCCCC(O)=O</smiles> is A pentadecenoic acid having its double bond in the 9-position. It is also related to or classified as pentadecenoic acid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (Z)-hexadec-7-enoic acid with methanol. It has the role of nitrification inhibitor. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of algal metabolite. Its functional parent is (Z)-hexadec-7-enoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@]([C@@H](C2)C)(C)O)=O)(CC3)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite. It has the role of insecticide. Its functional parent is jacobine.  It is also related to or classified as tertiary amine oxide . It is also related to or classified as tertiary alcohol . It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#35. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyadenosine 5'-monophosphate(2-). It is also related to or classified as organochlorine compound .
The molecule <smiles>CN(CCCC(O)=O)N=O</smiles> is A nitrosamine that has methyl and 3-carboxypropyl substituents. It is a tobacco-derived nitrosamino acid that is a known animal and potential human carcinogen. It induces bladder transitional cell carcinomas in rats and has recently been identified as a contaminant in certain blood pressure medications. It has the role of carcinogenic agent. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It has the role of rat metabolite.  It is also related to or classified as nitrosamine . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>OC[C@@H](NC(=O)C=1C(O)=CC=CC1)C(O)=O</smiles> is Madurastatin B2. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of ascr#35(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[C@H](C(C([O-])=O)=O)(C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion . It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>[59Co]</smiles> is A stable isotope of cobalt with relative atomic mass 58.93319, 100 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as cobalt atom .
The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite. Its functional parent is seneciphylline. It is also related to or classified as tertiary amine oxide .   It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#35. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CC(C(C=C1)O)O</smiles> is cyclohex-3-ene-1,2-diol. Its functional parent is 3,4-epoxy-1-cyclohexene. It is also related to or classified as ethanediol derivative . It is also related to or classified as cycloalkene .
The molecule <smiles>O=C(NC(C)C(O)=O)C=1C(N)=CC=CC1</smiles> is 2-[(2-Aminobenzoyl)amino]propanoic acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#34-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1</smiles> is A 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. Its functional parent is algestone.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, cyclic ketal.
The molecule <smiles>[55Mn]</smiles> is A stable isotope of manganese with relative atomic mass 54.93804, 100 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as manganese atom .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>B1NBNBN1</smiles> is borazine. It is also related to or classified as inorganic heterocyclic compound, inorganic aromatic compound.
The molecule <smiles>OC12C3(C(CC4C(C4(C)C)C(C3=O)C=C(C1OC(=O)/C=C/C=C/C=C\CCC)COC(=O)C)C)C=C(C2O)C</smiles> is Ingenol O-Decatrienoyl, O-Ac or isomer putative. It is also related to or classified as diterpenoid .
The molecule <smiles>C1(CC=[N+](O)[O-])=CC=C(C=C1)O</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is also related to or classified as aci-nitro compound . It is also related to or classified as phenols .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (18R)-18-hydroxynonadecanoic acid. It is a conjugate acid of ascr#34(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>[NH3+][C@@H]([C@H](O)CO)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol B.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C1=CC=CC=2C(=CNC12)CC=[N+](O)[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is also related to or classified as aci-nitro compound . It is also related to or classified as indoles.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCF</smiles> is 16-Fluorohexadecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as fluoro fatty acid.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(C(O)C(O)C6O)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OCC(O)C(O)C8OC9OC(C(O)C(O)C9O)C)C(O)=O</smiles> is Soyasapogenol B base + O-HexA-dHex-dHex-Pen. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a conjugate acid of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-). It is also related to or classified as N-hydroxyimidothioate . It is also related to or classified as glutathione conjugate, indoles.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#33-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC([O-])=O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion . It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as dipeptide zwitterion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-) .