mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O</smiles> is A 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.
The molecule <smiles>CCCC(=C(C(=C(C(=C(CCC1=CC=C(O1)O)[H])[H])[H])[H])[H])[H]</smiles> is A member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as furans.
The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
The molecule <smiles>CCCC/C=C\\CCCCCCCCCC(=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 a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-CoA(4-).
The molecule <smiles>CCCCC\C=C/C\C=C/CC(=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)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-vancosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-vancosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.
The molecule <smiles>S(OC=1C(O)=CC(C=2OC=3C4=C(C2OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)C=C(OC4=CC(=O)C3)C)=CC1O)(O)(=O)=O</smiles> is [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=C(C=C1C=2C=C(C=C(C2C(=O)O)O)OC)O)O</smiles> is A carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria  and several other fungal species. It has the role of antifungal agent. It has the role of fungal metabolite.  It is also related to or classified as hydroxybiphenyls .  It is also related to or classified as catechols . It is also related to or classified as carboxybiphenyl, polyphenol, aromatic ether.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)OC(=O)C</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C(CCC(=O)[O-])CC[NH3+]</smiles> is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid.
The molecule <smiles>CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has a role as a metabolite. It is a member of cytidines, a member of acetamides and a secondary carboxamide.
The molecule <smiles>CC[Pb](CC)(CC)CC</smiles> is an organolead compound consisting of four ethyl groups joined to a central lead atom. It is also related to or classified as organolead compound.
The molecule <smiles>CC(=O)C(C)=O</smiles> is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as alpha-diketone.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (+)-gallocatechin.
The molecule <smiles>C(C1CCCCC1)C1=NC=CN=C1</smiles> is A member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a cyclohexylmethyl group. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as pyrazines.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OCCCCCN)O)O</smiles> is A trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N</smiles> is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.
The molecule <smiles>COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> is A dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of nephrotoxic agent. It has the role of environmental contaminant. Its functional parent is glycerol. Its functional parent is isophthalamide.  It is also related to or classified as organoiodine compound . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>[O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(CN2CCS(=O)(=O)CC2)C=C1</smiles> is A member of the class of thiomorpholines that is benzene substituted by (1,1-dioxidothiomorpholin-4-yl)methyl and 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl groups at positions 1 and 4, respectively.  It is also related to or classified as sulfone . It is also related to or classified as benzenes, thiomorpholines, boronate ester.
The molecule <smiles>CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O)NC(=O)C)O)O)O.[Na+]</smiles> is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.
The molecule <smiles>OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O</smiles> is A benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. Its functional parent is uracil. It is also related to or classified as primary alcohol . It is also related to or classified as hydroxyether . It is also related to or classified as benzyl ether.
The molecule <smiles>C=12C=3C(C=CC1)=CC=CC3O[C@@]4(O2)C=C(C([C@@]56[C@@]4(C(CC[C@H]5O)=O)O6)=O)Cl</smiles> is palmarumycin C8. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as naphthalenes, organic molecular entity.
The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C(C)C)C=C1</smiles> is 4-(Propan-2-yl)benzenesulfonic acid. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>S1C(CSC(C1)(O)C(O)=O)(C(O)=O)O</smiles> is A member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has the role of prodrug. It has the role of antidote to cyanide poisoning. It is also related to or classified as dicarboxylic acid, dithianes, monothiohemiketal.
The molecule <smiles>C[C@H](CCC(=O)C(C)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1([C@]2([C@@](OC1=O)([C@@](OC2=O)([H])CCCCCC)[H])[H])=C</smiles> is A furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as furofuran.
The molecule <smiles>N(C([C@@H](N)CC(O)=O)=O)[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC2=CNC3=C2C=CC=C3)C(N[C@@H](CCSC)C(N[C@@H](CC(=O)O)C(N[C@@H](CC4=CC=CC=C4)C(N)=O)=O)=O)=O)=O)=O)=O</smiles> is an eight-membered oligopeptide consisting of Asp, Tyr, Met, Gly, Trp, Met, As and Phe-NH2 residues joined in sequence. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as oligopeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>[H]C(=NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O)C1=CC=C(O1)[N+]([O-])=O</smiles> is nifursol. It is also related to or classified as carbohydrazide . It is also related to or classified as dinitrophenol . It is also related to or classified as nitrofuran antibiotic.
The molecule <smiles>[He]</smiles> is helium atom. It is also related to or classified as noble gas atom, s-block element atom.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent.
The molecule <smiles>C1(=C2C(C=C(C1=O)OC)(OC(C3=C2C=C(C=C3O)OC)=O)C)O</smiles> is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is 6H-dibenzo[b,d]pyran-6-one. It is also related to or classified as delta-lactone . It is also related to or classified as enol .   It is also related to or classified as enol ether . It is also related to or classified as aromatic ether, benzochromene, organic heterotricyclic compound, organic hydroxy compound.
The molecule <smiles>[C@]12(CC[C@H]([C@@]3(C([C@@]1(C2(C)C)[H])(C(CC3)C)O)[H])C)[H]</smiles> is A tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene. Its functional parent is (-)-alpha-gurjunene.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O</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->3), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C</smiles> is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.
The molecule <smiles>C1C(O1)CCl.C(CNCCN)N</smiles> is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule.
The molecule <smiles>Oc1ccc(CC(=O)C([O-])=O)cc1I</smiles> is A phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. Its functional parent is pyruvic acid. It is also related to or classified as organoiodine compound .
The molecule <smiles>C1=CC(=CN=C1)C(=O)N</smiles> is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid.
The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)(C[C@@](CC3)(C)C=C)O)[H])C)[H])(C)C</smiles> is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has the role of antioxidant. It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as isopimarane diterpenoid, carbotricyclic compound, olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O</smiles> is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in dermatan 4',6'-disulfate; major species at pH 7.3. It derives from a dermatan sulfate polyanion and a dermatan 6'-sulfate anion.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)[O-])NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of an angiotensin I.
The molecule <smiles>CC(O)(CC(O)=O)CC([O-])=O</smiles> is A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is glutarate(1-). It is a conjugate acid of 3-hydroxy-3-methylglutarate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CC1Cc2cccc(O)c2C(=O)O1</smiles> is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. Its functional parent is isocoumarin. It is also related to or classified as isochromanes.
The molecule <smiles>[O-]Br(=O)=O</smiles> is bromate. It is also related to or classified as bromine oxoanion, monovalent inorganic anion.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)C\C(C)=C1\CC[C@H]2C</smiles> is A bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has the role of bacterial metabolite. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is an icosenoic acid having a cis- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite.
The molecule <smiles>O(C(C)C(=O)C)C(=O)C</smiles> is Acetoin acetate. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC(=O)C(CC)C)C(=O)C(OC)=C1C3=CC=C(O)C=C3</smiles> is Pratensin B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=NC(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)C([O-])=O)O)NC(C)=O)([O-])=O)([O-])=O)[C@H]([C@H]1O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as UDP-sugar . It is also related to or classified as carboxylic acid anion .
The molecule <smiles>OC1C(C)OC(C2=C1C=CC=C2O)=O</smiles> is an isochromane that is mellein bearing a hydroxy group at position 4. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of animal metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is mellein. It is also related to or classified as delta-lactone . It is also related to or classified as phenols . It is also related to or classified as isochromanes.
The molecule <smiles>OC1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp. Its functional parent is alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp. It is also related to or classified as glucopentaose.
The molecule <smiles>S(O)(=O)(=O)C=1C(=CC=CC1)C</smiles> is 2-Methylbenzenesulfonic acid. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F.[Na+]</smiles> is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>O(C(OC)=O)C(OC)=O</smiles> is Velcorin. Its functional parent is carbonic acid. It is also related to or classified as organooxygen compound.