mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.
The molecule <smiles>O=C(CCCCCCCCCCCC)CCCCC(O)=O</smiles> is 6-keto stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C</smiles> is A sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has the role of proinsecticide. It has the role of proacaricide. It has the role of oxidative phosphorylation inhibitor. Its functional parent is diafenthiuron. It is also related to or classified as sulfoxide . It is also related to or classified as aromatic ether, thiourea insecticide, thiourea acaricide.
The molecule <smiles>S1C(SC(NC1C)C)C(C)C</smiles> is Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
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)NCCSC(=O)C[C@H](CCCCCCCCCCCCC(=O)[O-])O)O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxyhexadecanedioyl-CoA.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=C(OC4OC(C(O)C(O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)CO)C(=O)C3=C(O)C2)C6=CC=C(O)C=C6)CO)C7OC(C(O)C(O)C7O)CO</smiles> is 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C1C(OCC)=O)C2=CC=CC=C2</smiles> is Ethyl phenylglycidate. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)=O)[H])C</smiles> is A bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has the role of bacterial metabolite. Its functional parent is lithocholic acid. It is a conjugate acid of 7,12-dioxolithocholate.    It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as oxo-5beta-cholanic acid, bile acid, monohydroxy-5beta-cholanic acid, 12-oxo steroid.
The molecule <smiles>O(C=1C(CC=C)=CC(OC)=C(O)C1)C</smiles> is 2,5-Dimethoxy-4-(2-propenyl)phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC</smiles> is 9-hexacosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O(C=1C=C(CC)C=CC1O)C</smiles> is 4-Ethyl-2-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O</smiles> is 3,6-anhydro-D-glucose. Its functional parent is D-glucose. It is also related to or classified as aldehyde . It is also related to or classified as anhydrohexose .
The molecule <smiles>CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1</smiles> is A sesquiterpene that is 1,2,3,7,8,8a-hexahydronaphthalene which is substituted at positions 1 and 6 by methyl groups and at position 4 by an isopropyl group (the 1S-isomer). It has the role of volatile oil component. It has the role of plant metabolite. It has the role of fungal metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as hexahydronaphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)O</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones and a hexol.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CC(=O)C</smiles> is Benzyl acetoacetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>O(C1=CC=C(O)C=C1)CC</smiles> is 4-Ethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>OC(C(COC(=O)C(C)C)(C)C)C(C)C</smiles> is Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester. It is also related to or classified as carboxylic ester .
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OC(=O)N</smiles> is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is a tautomer of an O-carbamoyl-L-serine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N</smiles> is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a member of benzodioxoles, a member of pyrroles, a nitrile and an organofluorine compound.
The molecule <smiles>O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Quercetin 3,3'-dimethyl ether 4'-isovalerate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC(C1=CC=C(OC(=O)C)C=C1)C=C</smiles> is 1'-Hydroxychavicol acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C</smiles> is a steroid alkaloid fundamental parent, an alkaloid, an organic heterohexacyclic compound and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a plant metabolite.
The molecule <smiles>O1C(C(C2=C1C=C(O)C3=C2N(C4=C(C3=O)C=CC=C4O)C)C=5C(O)=C6C(NC7=C(C6=O)C=CC(OC)=C7OC)=CC5OC)C(O)(C)C</smiles> is 2-[5,10-Dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>FF</smiles> is difluorine. It is also related to or classified as gas molecular entity, diatomic fluorine.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2</smiles> is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a biotin.
The molecule <smiles>[C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1</smiles> is fenbufen. It has the role of non-steroidal anti-inflammatory drug. It is also related to or classified as biphenyls, 4-oxo monocarboxylic acid.
The molecule <smiles>C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole.
The molecule <smiles>N[C@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> is the D-enantiomer of 4-bromophenylalanine. It is also related to or classified as 4-bromophenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>[H]C(CC([O-])=O)=CC</smiles> is A pentenoate having the double bond at the 3-position. It is also related to or classified as pentenoate .
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is docosanoic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylethanolamine 37:0 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
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)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C(C2=CC(OC)=C(OC(=O)C(CC)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate). It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is the (S)-enantiomer of 13-HPODE It has a role as a human metabolite. It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(S)-HPODE(1-). It is an enantiomer of a (13R)-HPODE.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> is conjugate base of gibberellin A44. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC5OC(C(O)C(O)C5O)CO)C(O)=C(O)C4)CO</smiles> is 2-(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is icosanoic acid. Its functional parent is tetradecanoic acid. It is also related to or classified as phosphatidylcholine 34:0 .
The molecule <smiles>[F+][H]</smiles> is fluoridohydrogen(.1+). It is also related to or classified as hydrogen halide . It is also related to or classified as inorganic radical cation.
The molecule <smiles>Oc1cnn(c1)-c1ccc(Cl)cc1</smiles> is 1-(4-chlorophenyl)-1H-pyrazol-4-ol. It is also related to or classified as pyrazoles, heteroaryl hydroxy compound, monochlorobenzenes.
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin A. It is a conjugate acid of a colistimethate A(5-).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A bile acid taurine conjugate derived from 7-oxolithocholic acid. Its functional parent is 7-oxolithocholic acid. It is a conjugate acid of 7-oxotaurolithocholate.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1</smiles> is inositol hexanicotinate. Its functional parent is nicotinic acid. It is also related to or classified as inositol nicotinate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC(OP([O-])([O-])=O)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-) .
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O)NC(=O)C</smiles> is A linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CC</smiles> is 4-Methoxybenzyl propanoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)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)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has the role of anti-inflammatory drug. It has the role of human xenobiotic metabolite. Its functional parent is 17beta-estradiol. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as phenolic steroid . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as phenols . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)OCC)O)[N+](=O)[O-])/C#N</smiles> is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and pentadecanoyl respectively. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is docosanoic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylethanolamine 37:0 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O)O)CO)COP(=O)(O)O)O)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> is Comptonin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3OC(C(=O)C3C=C2)=CC4=CC=C(O)C=C4)C)C</smiles> is 6,4'-Dihydroxy-7-methylaurone 6-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O</smiles> is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-).
The molecule <smiles>CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O</smiles> is A fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has the role of fluorochrome. It is also related to or classified as iminium betaine, cyanine dye, organic heteroheptacyclic compound.
The molecule <smiles>O(CC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> is Isobutyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O(C1C(C=2[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)CC2)C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO</smiles> is Momorcharaside B.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>OC(CCCCCCCC(OC)=O)/C=C/C(O)C(=O)CCCCC</smiles> is methyl 9,12-dihydroxy-13-oxo-10-octadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is tetradecanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylethanolamine 36:0 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)=O)CCC(=O)O)C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO)CCC(O)=O)=O)=O)CC(=O)O)=O)CC1=CC=CC=C1</smiles> is A fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of DSGEGDFLAEGGGVR(3-). It is also related to or classified as polypeptide .
The molecule <smiles>O(C(CN(C)C)C)C(=O)C</smiles> is 2-Propanol, 1-(dimethylamino)-, acetate (ester). It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(C)CCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (7-methyloctyl)sulfamic acid.
The molecule <smiles>OCC(O)[C-]1OC(=O)C(=O)C1=O</smiles> is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the  C-2 position; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as organic anion.
The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C([H])C([H])=C([H])CC</smiles> is A polyunsaturated fatty aldehyde that is nonanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is also related to or classified as medium-chain fatty aldehyde . It is also related to or classified as enal . It is also related to or classified as polyunsaturated fatty aldehyde.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 13-dihydrodaunorubicin.
The molecule <smiles>C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has the role of mouse metabolite. It has the role of rat metabolite. Its functional parent is hexadecanoic acid. Its functional parent is icosanoic acid. It is also related to or classified as phosphatidylethanolamine 36:0 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Rhamnazin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F</smiles> is perfluoro-N-methyldecahydroisoquinoline. It has the role of blood substitute. It is also related to or classified as organofluorine compound .
The molecule <smiles>O(C1=CC(=CC(OC)=C1O)/C=C/C)C</smiles> is 2,6-Dimethoxy-4-(1-propenyl)phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCC[C@H](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)O</smiles> is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyhexadecanoyl-CoA.