mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-amino-3-hydroxy-4-methylbenzoic acid. It has the role of bacterial metabolite. Its functional parent is adenosine 5'-monophosphate. Its functional parent is 3-hydroxy-4-methylanthranilic acid. It is a conjugate acid of 2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, acyclic mixed acid anhydride.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has a role as an antibacterial drug. It is a conjugate acid of a cefmenoxime(1-).
The molecule <smiles>C1=CC=C(C(=C1)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.
The molecule <smiles>[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12</smiles> is ethidium homodimer. It has the role of intercalator. It has the role of fluorochrome. Its functional parent is ethidium. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(=O)NC(CCP(C)([O-])=O)C([O-])=O</smiles> is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC4C=CC(=O)C4C/C=C\\CC</smiles> is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid. Its functional parent is palmitoleic acid. It is a conjugate acid of 9-[(9Z)-hexadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(R)-DiHETE(1-).
The molecule <smiles>C1CCNCC1</smiles> is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.
The molecule <smiles>OC(O)C(Cl)Cl</smiles> is 2,2-Dichloro-1,1-ethanediol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>I\C=C\C(OCC)=O</smiles> is Ethyl 3-iodo-2E-acrylate. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide unit. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[S@@](C[C@@H](C(O)=O)N)(CC=C)=O</smiles> is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has the role of antioxidant. It has the role of antimicrobial agent. It has the role of neuroprotective agent. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as sulfoxide . It is also related to or classified as olefinic compound, L-cysteine derivative, non-proteinogenic alpha-amino acid, L-alanine derivative.
The molecule <smiles>OC(CCCCCCCCCCCCCC(O)O)C(O)=O</smiles> is 2,15,16-trihydroxy palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. Its functional parent is beta-D-Gal-(1->3)-alpha-D-GalNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)OO</smiles> is a bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.
The molecule <smiles>C1=CC=C(C=C1)CC=NC2=C(C=C(C(=C2)C[C@@H](C(=O)O)N)O)O</smiles> is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has a role as a metabolite. It is a L-tyrosine derivative, an imine and a non-proteinogenic L-alpha-amino acid. It derives from a 2-phenylethylamine.
The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> is Mohangic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C</smiles> is a sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18. It is an oxaspiro compound, an enal, a cyclic ketone, a tertiary alcohol and a sesterterpenoid. It derives from a hydride of an ophiobolane.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has the role of cofactor. It has the role of micronutrient. It has the role of nutraceutical. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It has the role of EC 3.1.3.11 (fructose-bisphosphatase) inhibitor. It has the role of adenosine A1 receptor agonist. It has the role of fundamental metabolite. It is a conjugate acid of adenosine 5'-monophosphate(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>CC(=O)NCCCC(=O)O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of maleic acid. It has a role as an algal metabolite, a mouse metabolite and a plant metabolite. It contains a maleate(2-).
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1[NH3+])O)O)OP(=O)([O-])[O-])O)O</smiles> is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate.
The molecule <smiles>C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a (2S,3S)-3-hydroxy-2-methylbutanoic acid and a butyryl-CoA. It is a conjugate acid of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-).
The molecule <smiles>O1[C@@H]([C@@H](O)C(=O)C=2C1=CC(O)=C(OC)C2)C3=CC=CC=C3</smiles> is 7-Hydroxy-6-methoxydihydroflavonol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C/C/1=C\\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN(C)C)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a tertiary amine.
The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O</smiles> is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a morphine.
The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholestanoid, a steroid acid and a monocarboxylic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-4-cholestenoate.
The molecule <smiles>FC(F)(F)C1=CC(N2CCN(C(=O)C3=C4C(=NC(O)=C3)C=CC=C4)CC2)=CC=C1</smiles> is 4-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent. It is also related to or classified as quinolines.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is an anthocyanin cation, a rutinoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O</smiles> is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic ether and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-).
The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/C[N+]3=C(C4=C(N=C3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N)/C)CCCC2(C)C</smiles> is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](OC[C@H]4O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl unit linked (1->3). It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>Cc1ccc(C(O)=O)c(N)c1O</smiles> is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has the role of bacterial metabolite. Its functional parent is anthranilic acid. It is a conjugate acid of 3-hydroxy-4-methylanthranilate. It is also related to or classified as aminobenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3. It is a conjugate base of a CoA-disulfide.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-mannopyranose residue and two beta-D=glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-cellobiose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>O1C=2C(C(=CC1=O)CC)=CC=C(OC(=O)C=3OC=CC3)C2</smiles> is (4-Ethyl-2-oxochromen-7-yl) furan-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as coumarins.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH group of any N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is an anionic phospholipid and a N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O</smiles> is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-acetyl-beta-neuraminic acid.
The molecule <smiles>P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O([C@H]1[C@@H](O)C(O[C@@H](OC2=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC(OC)=C2OC)C1O)CC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Scutellarein 6,7,4'-trimethyl ether 5-(6'''-acetylglucosyl)(1->3)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. Its functional parent is erythronolide A. It is also related to or classified as cyclic ketone, erythromycin.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O</smiles> is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate.
The molecule <smiles>CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N</smiles> is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor.
The molecule <smiles>Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,2',3,3',4',5,5'-heptachloro-4-biphenylol.  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
The molecule <smiles>CC(C(C)C(O)=O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 3 respectively. It has the role of chelator. Its functional parent is succinic acid. It is a conjugate acid of 2,3-dimethylsuccinate(2-). It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-L-fucopyranoside. Its functional parent is alpha-D-galactose. It is also related to or classified as beta-L-fucoside .
The molecule <smiles>OC(CCCCCCCCCCCC(CCCCC)O)=O</smiles> is A hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of 13-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O</smiles> is a spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. It derives from a 4-coumaric acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCSSCCS(=O)(=O)O)OP(=O)(O)O</smiles> is an organic disulfide and a S-substituted coenzyme M. It derives from an O-phospho-L-threonine. It is a conjugate acid of a CoM-S-S-CoB(4-).
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has the role of vasodilator agent. It has the role of human blood serum metabolite. It is also related to or classified as oligopeptide .
The molecule <smiles>CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4CCOCC4)CN2C1=O)CO)C(=O)OC</smiles> is LSM-14673.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrrolidinecarboxylic acid.
The molecule <smiles>[O-]C(CCCCCCCCCCCC(CCCCC)O)=O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 13-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy saturated fatty acid anion.
The molecule <smiles>CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=C(C(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)O)C)C</smiles> is a limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol. It derives from an azadiradione.