anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is a conjugate base of an oscr#27-CoA.
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1 CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O is A member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cholic acid . It is a conjugate acid of hyodeoxycholate .   It is also related to or classified as 6alpha,20xi-murideoxycholic acid  . It is also related to or classified as C24-steroid , bile acid , 5beta-cholanic acids .
The molecule C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C is A steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as pregnane conjugate , steroid sulfate oxoanion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O is a disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a disaccharide derivative. It derives from an isovitexin and a trans-sinapic acid.
The molecule O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O is 3,4,5-trihydroxy-6-{[(2E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .
The molecule O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC is Pramanicin. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .
The molecule OC(=O)CCCCC(O)=O OC(=O)CCCCC(O)=O is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has the role of food acidity regulator . It has the role of human xenobiotic metabolite . It is a conjugate acid of adipate(1-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .
The molecule CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  .
The molecule CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+] is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains a cangrelor(4-).
The molecule O(CC(C)(C)C)C(=O)C(OCCCCCC)=O O(CC(C)(C)C)C(=O)C(OCCCCCC)=O is Oxalic acid, hexyl neopentyl ester. It is also related to or classified as dicarboxylic acid .
The molecule Oc1ccccc1 Oc1ccccc1 is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has the role of antiseptic drug . It has the role of disinfectant . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of phenolate . It is also related to or classified as phenols  .
The molecule CC(=O)OCCC([NH3+])C(=O)[O-] CC(=O)OCCC([NH3+])C(=O)[O-] is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O is an N-hydroxysuccinimide ester formed from adipic acid. Its functional parent is adipic acid . It is also related to or classified as N-hydroxysuccinimide ester  .
The molecule CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C is propetamphos. It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is isopropyl 3-hydroxybut-2-enoate .   It is also related to or classified as isopropyl ester  . It is also related to or classified as organophosphate insecticide , phosphoramidate ester .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCC(=O)O)O is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite.
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2 is A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has the role of geroprotector . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of lithocholate . It is also related to or classified as C24-steroid , bile acid , monohydroxy-5beta-cholanic acid .
The molecule C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C is A peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule O=C(CCCCCCCCCCCCCC)CCC(O)=O O=C(CCCCCCCCCCCCCC)CCC(O)=O is 4-keto stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule CCCCC(CC)COC(=O)c1ccccc1C([O-])=O CCCCC(CC)COC(=O)c1ccccc1C([O-])=O is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as benzoates .
The molecule C(=C\\C(=O)[O-])\\C=C(C(=O)[O-])C(=O)[O-] is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid.
The molecule O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO is 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO is Myricetin 3-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O [C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O is A branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.). It is also related to or classified as oligosaccharide derivative .
The molecule CSc1ccc(O)cc1 CSc1ccc(O)cc1 is 4-(methylsulfanyl)phenol. It is also related to or classified as phenols  . It is also related to or classified as aryl sulfide .
The molecule 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)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)CO)OCCCCCN)NC(=O)C)CO)O)O)O is a branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 is A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has the role of human blood serum metabolite . It is a conjugate acid of deoxycholate . It is also related to or classified as C24-steroid , dihydroxy-5beta-cholanic acid , bile acid .
The molecule O(CC(C)(C)C)C(=O)C(OCC(C)C)=O O(CC(C)(C)C)C(=O)C(OCC(C)C)=O is Oxalic acid, isobutyl neopentyl ester. It is also related to or classified as dicarboxylic acid .
The molecule C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C2N3 is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-).
The molecule CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has the role of proinsecticide . It has the role of oxidative phosphorylation inhibitor . Its functional parent is diphenyl ether . It is also related to or classified as aromatic ether , thiourea insecticide , thiourea acaricide .
The molecule S1C(NC(SC1C)C)C(C)C S1C(NC(SC1C)C)C(C)C is Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule N[C@@H](CC1=CC=C(Br)C=C1)C(O)=O N[C@@H](CC1=CC=C(Br)C=C1)C(O)=O is the L-enantiomer of 4-bromophenylalanine. It is also related to or classified as 4-bromophenylalanine  . It is also related to or classified as L-phenylalanine derivative .
The molecule C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+] 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 O=C(CCCCCCCCCCCC)CCCCC(O)=O O=C(CCCCCCCCCCCC)CCCCC(O)=O is 6-keto stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C O(C=1C=CC=CC1)C=2C=C(C(=C(C2)C(C)C)NC(NC(C)(C)C)=S=O)C(C)C 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 S1C(SC(NC1C)C)C(C)C S1C(SC(NC1C)C)C(C)C 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 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 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 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 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 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 O1C(C1C(OCC)=O)C2=CC=CC=C2 O1C(C1C(OCC)=O)C2=CC=CC=C2 is Ethyl phenylglycidate. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .
The molecule 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 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 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 O(C=1C(CC=C)=CC(OC)=C(O)C1)C O(C=1C(CC=C)=CC(OC)=C(O)C1)C 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 OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC OC(=O)CCCCCCC\C=C\CCCCCCCCCCCCCCCC is 9-hexacosenoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule O(C=1C=C(CC)C=CC1O)C O(C=1C=C(CC)C=CC1O)C 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 [H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O [H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O 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 CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1 CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1 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 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 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 O(CC1=CC=CC=C1)C(=O)CC(=O)C O(CC1=CC=CC=C1)C(=O)CC(=O)C is Benzyl acetoacetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule O(C1=CC=C(O)C=C1)CC O(C1=CC=C(O)C=C1)CC is 4-Ethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .
The molecule OC(C(COC(=O)C(C)C)(C)C)C(C)C OC(C(COC(=O)C(C)C)(C)C)C(C)C is Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester. It is also related to or classified as carboxylic ester  .
The molecule C([C@@H](C(=O)[O-])[NH3+])OC(=O)N 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 [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 [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 is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .
The molecule C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N 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 O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O O1C(C2=CC(OC)=C(OC(=O)CC(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O 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 OC(C1=CC=C(OC(=O)C)C=C1)C=C OC(C1=CC=C(OC(=O)C)C=C1)C=C 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 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 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 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 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 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 FF FF is difluorine. It is also related to or classified as gas molecular entity , diatomic fluorine .
The molecule C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)[O-])NC(=O)N2 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 [C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O [C@@]1(C)(CO)CC[C@@H](C(=C1\C=C\C(=C\C=C\C(=C\C(=O)[O-])\C)\C)C)O 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 OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1 OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1 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 C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N 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 N[C@H](CC1=CC=C(Br)C=C1)C(O)=O N[C@H](CC1=CC=C(Br)C=C1)C(O)=O 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 [H]C(CC([O-])=O)=CC [H]C(CC([O-])=O)=CC is A pentenoate having the double bond at the 3-position. It is also related to or classified as pentenoate  .
The molecule P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O P(OC[C@@H](COC(CCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O 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  .