The molecule <smiles>O1C(COC=2C=3N(C4=C(C(=O)C3C=CC12)C(O)=CC(OC)=C4)C)(C)/C=C/C=5C=6OC(=O)C=CC6C=CC5O</smiles> <smiles>O1C(COC=2C=3N(C4=C(C(=O)C3C=CC12)C(O)=CC(OC)=C4)C)(C)/C=C/C=5C=6OC(=O)C=CC6C=CC5O</smiles> is Dioxinoacrimarine A. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide , glycosylmannose derivative .


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CC(C)C([NH3+])C(O)=O</smiles> <smiles>CC(C)C([NH3+])C(O)=O</smiles> is valinium. It is a conjugate acid of valine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[Na+].O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> <smiles>[Na+].O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is an organic sodium salt that is the monosodium salt of beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe. It is also related to or classified as organic sodium salt .


The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)O)O)O)O)CO</smiles> is A 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol in which the octanoyl group is located at position 1. It is also related to or classified as 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol  .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC(O)=C(OC)C=C2)CC(C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC(O)=C(OC)C=C2)CC(C)C</smiles> is 3-(3-hydroxy-4-methoxybenzyl)-6-isobutyl-2,5-diketopiperazine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)\C=C\CCCCCCCCCCCCC</smiles> is 2E-Hexadecenoyl-CoA.  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 2-enoyl-CoA .


The molecule <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1</smiles> <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1</smiles> is Hydroxyanigorufone. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCC/C=N/O)O)O</smiles> is an aldoxime isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a primary amino compound and an aliphatic aldoxime.


The molecule <smiles>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=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> <smiles>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=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> is 2-Feruloyl-1,2'-disinapoylgentiobiose. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>[H]B1B([H])B([H])B1[H]</smiles> <smiles>[H]B1B([H])B([H])B1[H]</smiles> is cyclotetraborane. It is also related to or classified as boranes , polyboron hydride , homomonocyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>S1SSCC(C1)N(C)C.Cl</smiles> <smiles>S1SSCC(C1)N(C)C.Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has the role of insecticide . It has the role of agrochemical . It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C1C=2O[C@]3(OC[C@@H]([C@H]3CC2C(=O)C4=C1C=C(O)C=C4O)/C=C/C)C</smiles> <smiles>O=C1C=2O[C@]3(OC[C@@H]([C@H]3CC2C(=O)C4=C1C=C(O)C=C4O)/C=C/C)C</smiles> is Astronyquinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])O</smiles> is the conjugate base of (R)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of a (R)-indole-3-lactic acid.


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic . Its functional parent is betamethasone . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as propanoate ester  .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , fluorinated steroid .


The molecule <smiles>CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I</smiles> <smiles>CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has the role of radioopaque medium .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzenedicarboxamide  . It is also related to or classified as benzoic acids .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is A beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. Its functional parent is beta-D-GlcpA-(1->3)-beta-D-Galp . It is a conjugate acid of beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-) . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>OC(=O)C([O-])=O</smiles> <smiles>OC(=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of oxalate(2-) . It is also related to or classified as oxalate , dicarboxylic acid monoanion .


The molecule <smiles>Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> <smiles>Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is also related to or classified as 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate  .


The molecule <smiles>Cl[C@@H](C(O)(C)C)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1</smiles> <smiles>Cl[C@@H](C(O)(C)C)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1</smiles> is Variecolorin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(OC)CCCCCCC/C=C/CCCCCC</smiles> <smiles>O=C(OC)CCCCCCC/C=C/CCCCCC</smiles> is Palmitelaidic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C</smiles> is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives from a hydride of a 5alpha-androstane.


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)C[C@@H](O)C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has the role of plant metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O=C(O)[C@@H](N)CC(=O)OCC1=CC=CC=C1</smiles> <smiles>O=C(O)[C@@H](N)CC(=O)OCC1=CC=CC=C1</smiles> is L-aspartic acid beta-benzyl ester. It is also related to or classified as aspartic acid derivative .


The molecule <smiles>F[Mo--](F)(F)(F)(F)(F)(F)F</smiles> <smiles>F[Mo--](F)(F)(F)(F)(F)(F)F</smiles> is octafluoromolybdate(2-). It is also related to or classified as molybdenum coordination entity , perfluorometallate anion .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC.[Na+].[Na+]</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe. It is also related to or classified as organic sodium salt .


The molecule <smiles>S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O</smiles> <smiles>S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O</smiles> is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has the role of insecticide . It has the role of agrochemical . It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as oxalate salt .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)O</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has a role as a member of oxidized luciferins. It is a member of pyrazines, a member of phenols and an aromatic amide. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).


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(=O)C[C@H](CCCCCCC/C=C\CCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCC/C=C\CCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>Cc1c(cc(NO)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(cc(NO)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has the role of xenobiotic metabolite . It is also related to or classified as hydroxylamines , nitrotoluene .


The molecule <smiles>C=Cc1cncc2C(=O)OCCc12</smiles> <smiles>C=Cc1cncc2C(=O)OCCc12</smiles> is gentianine. It is also related to or classified as lactone  . It is also related to or classified as pyridine alkaloid , pyranopyridine .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone, an acetate ester and a secondary alcohol.


The molecule <smiles>C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@H]1OC(C[C@@H](O)C1=O)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 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>S1SSCC(C1)N(C)C</smiles> <smiles>S1SSCC(C1)N(C)C</smiles> is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has the role of agrochemical . It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as organosulfur heterocyclic compound , nereistoxin analogue insecticide .


The molecule <smiles>[Rb+]</smiles> <smiles>[Rb+]</smiles> is rubidium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as alkali metal cation , rubidium molecular entity , monovalent inorganic cation .


The molecule <smiles>S(C=1C2=NC=CC3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> <smiles>S(C=1C2=NC=CC3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> is 4-(Methylthio)canthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>[Cn]</smiles> <smiles>[Cn]</smiles> is A zinc group element atom with a symbol Cn and atomic number 112. All its isotopes are intensely radioactive. Prior to its discovery, it had the placeholder name ununbium (in accordance with IUPAC recommendations). Following its discovery (in Darmstadt, 1996) and subsequent confirmation, the name copernicium was adopted in 2010. It is also related to or classified as zinc group element atom .


The molecule <smiles>CC(=O)N[C@@H](CCS(=N)(=O)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-methionine sulfoximine.


The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCCCC</smiles> is N-Stearoyl GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase. It is a conjugate acid of uridine 2'-phosphate(2-) . It is also related to or classified as uridine phosphate , pyrimidine ribonucleoside 2'-monophosphate .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)OC</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)OC</smiles> is A beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-) . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>S1SSCC(C1)[NH+](C)C</smiles> <smiles>S1SSCC(C1)[NH+](C)C</smiles> is an organic cation resulting from the protonation of the amino group of thiocyclam. It is a conjugate acid of thiocyclam . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C(OC)C1=C(C=C(CCC)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> <smiles>O=C(OC)C1=C(C=C(CCC)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> is Monasnicotinate D. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O</smiles> <smiles>O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O</smiles> is (6E,8E,10R,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid. It is also related to or classified as hydroxy fatty acid , octadecatrienoic acid , hydroxy monocarboxylic acid .


The molecule <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It is also related to or classified as calcium salt .


The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C(C)CC)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)COC(=O)C)(C)O</smiles> is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> is 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has the role of plant metabolite . It is a conjugate acid of gibberellin A4(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O[C@H]%13O[C@@H]([C@@H](O[C@H]%14O[C@@H]([C@@H](N[C@H]%15C=C([C@@H](O)[C@@H]([C@H]%15O)O)CO)[C@@H]([C@H]%14O)O)C)[C@@H]([C@H]%13O)O)CO)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C</smiles> <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O[C@H]%13O[C@@H]([C@@H](O[C@H]%14O[C@@H]([C@@H](N[C@H]%15C=C([C@@H](O)[C@@H]([C@H]%15O)O)CO)[C@@H]([C@H]%14O)O)C)[C@@H]([C@H]%13O)O)CO)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C</smiles> is Acarviostatin IV03. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>OC1[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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+].[Na+]</smiles> <smiles>OC1[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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc. It is also related to or classified as organic sodium salt .


The molecule <smiles>Cl[C@@H]1C(=O)N[C@@H]([C@@H]1OC2=CC=C(O)C=C2)COC(=O)C</smiles> <smiles>Cl[C@@H]1C(=O)N[C@@H]([C@@H]1OC2=CC=C(O)C=C2)COC(=O)C</smiles> is Aegyptolidine A. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)/C=C\C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)COC(=O)C</smiles> <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)/C=C\C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)COC(=O)C</smiles> is Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=CC(=C(C(=C1/C=C/C(=O)C2=C(C(=C(C(=C2OC)OC)OC)OC)O)OC)OC)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO</smiles> is 2',4',4-Trihydroxy-3',3-dimethoxychalcone 4'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1[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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C</smiles> <smiles>OC1[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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O=C([C@@H](N)CCCN=C(N)N)CCCCCCCCN=C(N)N</smiles> <smiles>O=C([C@@H](N)CCCN=C(N)N)CCCCCCCCN=C(N)N</smiles> is Muscarinic receptor antagonist 1. It is also related to or classified as ketone  . It is also related to or classified as organic amino compound .


The molecule <smiles>S(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(OP(O)(O)=O)(O)=O)N2C(=O)NC(=O)C=C2)(O[C@H]([C@H](O)[C@@H](N)C(=O)C(=O)C)[C@H](O)CO)(=O)=O</smiles> <smiles>S(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(OP(O)(O)=O)(O)=O)N2C(=O)NC(=O)C=C2)(O[C@H]([C@H](O)[C@@H](N)C(=O)C(=O)C)[C@H](O)CO)(=O)=O</smiles> is Uridine diphosphate acetylgalactosamine 4-sulfate. It is also related to or classified as pyrimidine ribonucleoside diphosphate .


The molecule <smiles>Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1</smiles> <smiles>Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-allergic agent . It has the role of anti-asthmatic agent . Its functional parent is dihydrochalcone . It is also related to or classified as polyphenol , dihydrochalcones .


The molecule <smiles>O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> <smiles>O(C1C(O)C(O)C(OC1C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)C=C2O)CO)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Isovitexin 2''-(6'''-feruloylglucoside) 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O</smiles> is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O=C1C=C2[C@]([C@H]3C(O)C[C@@]4([C@](O)(C)CC[C@H]4[C@@H]3CC2)C)(C)CC1</smiles> <smiles>O=C1C=C2[C@]([C@H]3C(O)C[C@@]4([C@](O)(C)CC[C@H]4[C@@H]3CC2)C)(C)CC1</smiles> is 11-hydroxy-17-methyltestosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)CO</smiles> is A 3-D-galactosyl glycerol in which the carbon bearing the anomeric hydrogen has beta configuration. It is also related to or classified as 3-D-galactosyl glycerol  .


The molecule <smiles>C12=C(C=CN=C1C=CC(=C2)C(N)=O)C=3C(=NN4C3CCC4)C=5N=C(C=CC5)C</smiles> <smiles>C12=C(C=CN=C1C=CC(=C2)C(N)=O)C=3C(=NN4C3CCC4)C=5N=C(C=CC5)C</smiles> is A pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has the role of antineoplastic agent . It has the role of TGFbeta receptor antagonist .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as methylpyridines , quinolines , pyrrolopyrazole , aromatic amide .


The molecule <smiles>O=C([O-])[C@@H](NC(=O)C)[C@H](O)C</smiles> <smiles>O=C([O-])[C@@H](NC(=O)C)[C@H](O)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(C[C@H](O)C(C4)=C)C)OC1(C)C)=O</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(C[C@H](O)C(C4)=C)C)OC1(C)C)=O</smiles> is Napyradiomycin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1CC(C2=CC(C(C)(C)C=C)=C(O)C=C2OC)C(=O)C=3C1=CC(OC)=CC3O</smiles> <smiles>O1CC(C2=CC(C(C)(C)C=C)=C(O)C=C2OC)C(=O)C=3C1=CC(OC)=CC3O</smiles> is Echinoisosophoranone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[Gd+3]</smiles> <smiles>[Gd+3]</smiles> is gadolinium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as gadolinium cation , elemental gadolinium .


The molecule <smiles>[H]O[Cr]([O-])(=O)=O</smiles> <smiles>[H]O[Cr]([O-])(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a conjugate acid of chromate(2-) . It is also related to or classified as chromium oxoanion , monovalent inorganic anion .


The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. It is a phosphatidylcholine O-32:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]35[C@@H](C[C@]2(C[C@H](C1)O)[H])O5)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]35[C@@H](C[C@]2(C[C@H](C1)O)[H])O5)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is A cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has the role of human metabolite . Its functional parent is 5alpha-cholest-7-en-3beta-ol .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as epoxy steroid , cholestanoid .


The molecule <smiles>C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O</smiles> <smiles>C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of human blood serum metabolite . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O</smiles> is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A1.


The molecule <smiles>CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C</smiles> <smiles>CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C</smiles> is (EZ)-(1R)-empenthrin. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>S([C@]1(N(C(=O)/C(=C/C2=CC=CC=C2)/N(C1=O)C)C)CO)C</smiles> <smiles>S([C@]1(N(C(=O)/C(=C/C2=CC=CC=C2)/N(C1=O)C)C)CO)C</smiles> is ( Z)-6-benzylidene-3-hydroxymethyl-1,4-dimethyl-3-methylsulfanylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-talose.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1</smiles> is A pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has the role of antiviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . Its functional parent is cytosine . It is also related to or classified as pyrimidine nucleoside , beta-D-arabinoside , monosaccharide derivative .


The molecule <smiles>ClC=1C(=N)C=2NC(C(=O)OC)=CC=3C2C(C1N)=NC3O</smiles> <smiles>ClC=1C(=N)C=2NC(C(=O)OC)=CC=3C2C(C1N)=NC3O</smiles> is Ammosester C. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


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](CCCC(C)C)C)[H])[H])C)[H])C</smiles> <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](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is A cholestanoid that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7. It has the role of human metabolite . Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>C=1(C=CC=C(C1OC)OS(O)(=O)=O)O</smiles> <smiles>C=1(C=CC=C(C1OC)OS(O)(=O)=O)O</smiles> is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has the role of human blood serum metabolite . Its functional parent is pyrogallol . It is a conjugate acid of 2-methoxyresorcinol sulfate(1-) . It is also related to or classified as guaiacols  . It is also related to or classified as aryl sulfate .


The molecule <smiles>[In]</smiles> <smiles>[In]</smiles> is A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum. It is also related to or classified as post-transition metal atom , boron group element atom .


The molecule <smiles>O=C1C=C2[C@](O)(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2[C@](O)(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C)O[C@@H]1C(O)(C)C</smiles> is 7a-Hydroxy-13-desoxypaxilline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(OC)C(OC)=C4)C=C(OC)C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(OC)C(OC)=C4)C=C(OC)C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C2C=C3C=C4C=CC=CC4=CC3=CC2=C1</smiles> is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes.


The molecule <smiles>[H]C(=O)\C=C\C(C([O-])=O)=C(\O)C([O-])=O</smiles> <smiles>[H]C(=O)\C=C\C(C([O-])=O)=C(\O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CC[C@@H](C(C)C)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CC[C@@H](C(C)C)O)C)[H])[H])C)[H])C</smiles> is A cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has the role of human metabolite . Its functional parent is cholesta-5,7-dien-3beta-ol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C27-steroid , 24-hydroxy steroid , cholestanoid .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is 3-dehydroecdysone. Its functional parent is ecdysone . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 3-oxo steroid  .


The molecule <smiles>O=C(O)[C@@]1(O)C2(OC(CCC[C@@H](OC(=O)C)[C@@H](C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCC)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)C2(OC(CCC[C@@H](OC(=O)C)[C@@H](C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCCC)O)C(=O)O</smiles> is Zaragozic acid D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[Sr++]</smiles> <smiles>[Sr++]</smiles> is strontium(2+). It has the role of cofactor . It is also related to or classified as monoatomic dication  . It is also related to or classified as strontium cation , divalent metal cation .


The molecule <smiles>C(C(C(=O)O)O)S(=O)(=O)O</smiles> is the C-sulfonato derivaive of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-sulfonatolactate(2-).


The molecule <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1</smiles> <smiles>COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1</smiles> is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 5, while the other phenyl group is substituted by a methoxy group at position 3 and a hydroxy group at position 4. It natural product isolated from the seeds of Aiphanes aculeata and has antioxidant, anti-tumour, and anti-inflammatory effects. It has the role of antioxidant . It has the role of antiviral agent . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of cardioprotective agent . Its functional parent is piceatannol . It is also related to or classified as guaiacols  .   It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol , resorcinols .


The molecule <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCCCCCCCCCCCC</smiles> is N-Stearoyl alanine. It is a conjugate acid of N-stearoyl-L-alaninate . It is also related to or classified as N-acyl-L-amino acid .


The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1CC(=O)[C@@H](O)C(O1)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 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H](CSC)(C(O)=O)N</smiles> <smiles>[C@H](CSC)(C(O)=O)N</smiles> is A cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has the role of plant metabolite . It has the role of human urinary metabolite . It is also related to or classified as S-alkyl-L-cysteine  .


The molecule <smiles>O=C1C(C=2C(=O)[C@@](OC(=O)C)(C(=O)C=3C2[C@@H](OC(=O)C)[C@@]4(O[C@@H](CCC4)C)OC3)C)=C5C(=CO[C@@]6([C@@H]5OC(=O)C)O[C@H](CCC6)C)C([C@@]1(OC(=O)C)C)=O</smiles> <smiles>O=C1C(C=2C(=O)[C@@](OC(=O)C)(C(=O)C=3C2[C@@H](OC(=O)C)[C@@]4(O[C@@H](CCC4)C)OC3)C)=C5C(=CO[C@@]6([C@@H]5OC(=O)C)O[C@H](CCC6)C)C([C@@]1(OC(=O)C)C)=O</smiles> is Cochliodone C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H]OP([H])([H])=O</smiles> <smiles>[H]OP([H])([H])=O</smiles> is A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has the role of antioxidant . It is a conjugate acid of phosphinate . It is also related to or classified as phosphinic acids , phosphorus oxoacid .


The molecule <smiles>C1C2=CC=CC=C2C3=CC=CC=C31</smiles> is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives It is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.


The molecule <smiles>O=C(N[C@@H](CC(C)C)C(O)=O)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](CC(C)C)C(O)=O)CCCCCCCCCCCCCCC</smiles> is N-Palmitoyl leucine. It is a conjugate acid of N-palmitoyl-L-leucinate . It is also related to or classified as leucine derivative .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-D-mannose . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>O=C1N(C=2C=CC=CC2[C@@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> <smiles>O=C1N(C=2C=CC=CC2[C@@H]1C[C@H]3C(=C)[C@@]4([C@H]([C@]5([C@@H](O[C@@H](C(O)(C)C)CC5)CC4)C)CC3)C)C(C=C)(C)C</smiles> is Anthcolorin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-glucitol . It is also related to or classified as glycosyl alditol .


The molecule <smiles>N([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)CO)O)O)O)O)O)O)C(CCOCCOCCOCCOCCNC(CCN4C(C=CC4=O)=O)=O)=O</smiles> <smiles>N([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)CO)O)O)O)O)O)O)C(CCOCCOCCOCCOCCNC(CCN4C(C=CC4=O)=O)=O)=O</smiles> is A trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is also related to or classified as maleimides , trisaccharide derivative .


The molecule <smiles>[H]OSO[H]</smiles> <smiles>[H]OSO[H]</smiles> is dihydroxidosulfur. It is a conjugate acid of hydroxidooxidosulfate(1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>O=C(O)[C@@H]1[C@H](O)[C@H](O)[C@H](NC(=O)C)NC1</smiles> <smiles>O=C(O)[C@@H]1[C@H](O)[C@H](O)[C@H](NC(=O)C)NC1</smiles> is A-72363 C.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1</smiles> <smiles>CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1</smiles> is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group. It is an insecticide used to control soil-borne insects. It has the role of pyrethroid ether insecticide . Its functional parent is 4-(trimethylsilyl)phenol .   It is also related to or classified as organofluorine compound  . It is also related to or classified as organosilicon compound , aromatic ether .


The molecule <smiles>CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O</smiles> is a member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has a role as a phytoalexin. It derives from a phaseollidin.


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(O)C=C2O</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]4O)O)C=C3)C=C(O)C=C2O</smiles> is Genistein 4'-O-glucuronide. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[C@H](CSC)(C([O-])=O)[NH3+]</smiles> <smiles>[C@H](CSC)(C([O-])=O)[NH3+]</smiles> is an S-alkyl-L-cysteine zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>O=C1O[C@@H](C[C@@H](OC(=O)C)C(=O)C[C@H](CC1)O)C</smiles> <smiles>O=C1O[C@@H](C[C@@H](OC(=O)C)C(=O)C[C@H](CC1)O)C</smiles> is 8alpha-acetoxy-5alpha-hydroxy-7-oxodecan-10-olide. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H]P([O-])(=O)CC(=O)C([O-])=O</smiles> <smiles>[H]P([O-])(=O)CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>CCCCCC1CCCC(=O)O1</smiles> is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It derives from a 5-valerolactone.


The molecule <smiles>CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1</smiles> <smiles>CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1</smiles> is A 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has the role of bacterial metabolite . It has the role of antifungal drug . It is also related to or classified as macrolide antibiotic , polyene antibiotic .


The molecule <smiles>CC(C)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> <smiles>CC(C)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O</smiles> is A member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has the role of bone density conservation agent .  It is also related to or classified as isoflavones  . It is also related to or classified as aromatic ether .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. Its functional parent is gitoxigenin . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C</smiles> <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C</smiles> is Acarviostatin II03. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)(C)O)C)[H])[H])C)[H])C</smiles> is A cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is cholesta-5,7-dien-3beta-ol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C27-steroid , 25-hydroxy steroid , cholestanoid .


The molecule <smiles>C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C</smiles> <smiles>C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>ClC1=C(Cl)C(OC)=C(O)C(=C1OC)Cl</smiles> <smiles>ClC1=C(Cl)C(OC)=C(O)C(=C1OC)Cl</smiles> is 2,4,5-Trichlor-3,6-dimethoxy-phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])([O-])=O</smiles> <smiles>C(C(CO)OP(=O)([O-])[O-])([O-])=O</smiles> is A phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has the role of mouse metabolite . It is also related to or classified as phosphoglycerate .


The molecule <smiles>C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O</smiles> is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=[P-]</smiles> <smiles>O=[P-]</smiles> is oxidophosphate(1-). It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C=C(\CO)/C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C=C(\CO)/C)[H])[H])C)[H])C</smiles> is A cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is desmosterol .  It is also related to or classified as primary allylic alcohol  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C27-steroid , 26-hydroxy steroid , cholestanoid .


The molecule <smiles>C=1C(=CC=C(C1OC)OS(O)(=O)=O)C=C</smiles> <smiles>C=1C(=CC=C(C1OC)OS(O)(=O)=O)C=C</smiles> is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. Its functional parent is catechol . It is a conjugate acid of 4-vinylguaiacol sulfate(1-) . It is also related to or classified as monomethoxybenzene , styrenes , aryl sulfate .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone acetate. Its functional parent is betamethasone . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid , steroid ester , fluorinated steroid .


The molecule <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)CC2)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@]2(C(=C)[C@@]34O[C@]56C(=O)O[C@]([C@@H]3OC(=O)C)(C)C([C@]6([C@]4(C)CC2)C(=O)O[C@H]5C)=C)C=C1)(C)C</smiles> is Dehydroaustin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>ClC1=C2C(C(O)=C3C(=O)C=4C(O)=CC(=CC4C(C3(C2=O)CC(=O)C)(C)C)O)=C(C5=C(OC)C=C(O)C=C5C)C=C1OC</smiles> <smiles>ClC1=C2C(C(O)=C3C(=O)C=4C(O)=CC(=CC4C(C3(C2=O)CC(=O)C)(C)C)O)=C(C5=C(OC)C=C(O)C=C5C)C=C1OC</smiles> is Naphthacemycin C1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydrogen acceptor  . It is also related to or classified as organophosphate oxoanion .


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)CC=O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxopropanoyl-CoA.


The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC=C3)C(=O)[O-])C([C@H]2NC(=O)CC=4SC=CC4)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC=C3)C(=O)[O-])C([C@H]2NC(=O)CC=4SC=CC4)=O)[H]</smiles> is A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has the role of antibacterial drug . It is also related to or classified as cephalosporin  . It is also related to or classified as semisynthetic derivative , beta-lactam antibiotic allergen .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC(O)=O)O1</smiles> <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC(O)=O)O1</smiles> is A polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is a conjugate acid of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>O=C1OC[C@@]2(O)C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> <smiles>O=C1OC[C@@]2(O)C=C[C@@H]3[C@@]([C@H]2C1)(CCC[C@@]3(C(=O)O)C)C</smiles> is Oidiolactone E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](C[NH3+])NC(=O)[C@H]1[C@@H](O1)C(=O)N</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E.


The molecule <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C(OC)=C4OCOC4=C2OC</smiles> <smiles>O=C1C2=C(N(C)C3=C1C=CC=C3)C(OC)=C4OCOC4=C2OC</smiles> is Melicopidine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[S-][Mo]([S-])(=S)=S</smiles> <smiles>[S-][Mo]([S-])(=S)=S</smiles> is tetrathiomolybdate(2-). It has the role of copper chelator . It is also related to or classified as molybdenum coordination entity .


The molecule <smiles>CC(=O)CC([O-])=O</smiles> <smiles>CC(=O)CC([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as 3-oxo fatty acid anion  .


The molecule <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC([O-])=O)O1</smiles> <smiles>C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC([O-])=O)O1</smiles> is A hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  .


The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is a conjugate base of a member of abscisic acids.


The molecule <smiles>[P]=[P-]</smiles> <smiles>[P]=[P-]</smiles> is diphosphide(.1-). It is also related to or classified as diatomic phosphorus , inorganic radical anion .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@H]1CO[C@](C3)(O)C)O</smiles> is 5-hydroxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O([C@H]1[C@@H](OC(=O)C)C(O[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)[C@H]2O)C1O)C)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)N</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn.


The molecule <smiles>S(C1=NC=CC=C1C(=O)O)CCC</smiles> <smiles>S(C1=NC=CC=C1C(=O)O)CCC</smiles> is 2-(propylthio)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@]([C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O)(C(=O)C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@]([C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O)(C(=O)C)O)[H])C</smiles> is A pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer).  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as pregnane sterol , 17alpha-hydroxy steroid , hydroxypregnenolone .


The molecule <smiles>[O-]C1=C(C#N)C(Cl)=C(C#N)C(Cl)=C1Cl</smiles> <smiles>[O-]C1=C(C#N)C(Cl)=C(C#N)C(Cl)=C1Cl</smiles> is A phenolate anion that is the conjugate base of  4-hydroxychlorothalonil, arising from the deprotonation of the hydroxy group. Major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of 4-hydroxy-8-sphingenine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>O(C1=CC(CC=2C(=NC(=NC2)N)N)=CC(O)=C1OC)C</smiles> <smiles>O(C1=CC(CC=2C(=NC(=NC2)N)N)=CC(O)=C1OC)C</smiles> is 3'-Hydroxytrimethoprim. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+]</smiles> is an organic sodium salt having thiopental(1-) as the counter-ion. It has a role as an intravenous anaesthetic. It contains a thiopental(1-).


The molecule <smiles>CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1</smiles> <smiles>CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1</smiles> is bisoprolol. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of sympatholytic agent . It is also related to or classified as secondary amine  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is 100-2.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-lyxofuranose that has alpha configuration at the anomeric position. It is also related to or classified as L-lyxofuranose  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>N#Cc1cccc(c1)C#N</smiles> <smiles>N#Cc1cccc(c1)C#N</smiles> is isophthalonitrile. Its functional parent is isophthalic acid . It is also related to or classified as nitrile  .


The molecule <smiles>CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO</smiles> is A sphingenine in which the C=C double bond is located at the 8-position. It is also related to or classified as sphingenine .


The molecule <smiles>C[C@H]1[C@H]([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)CO)O)NC(=O)C)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has a role as an epitope.


The molecule <smiles>[Fr+]</smiles> <smiles>[Fr+]</smiles> is francium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as alkali metal cation , francium molecular entity .


The molecule <smiles>C1[C@@]2([C@@]([C@]3(CCC(C=C3[C@@H]1O)=O)C)(CC[C@]4([C@]2(C[C@H]([C@]4(O)C(C)=O)O)[H])C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@]3(CCC(C=C3[C@@H]1O)=O)C)(CC[C@]4([C@]2(C[C@H]([C@]4(O)C(C)=O)O)[H])C)[H])[H]</smiles> is A 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). Its functional parent is progesterone . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 16alpha-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N</smiles> <smiles>C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N</smiles> is A member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has the role of bacterial xenobiotic metabolite . Its functional parent is isophthalonitrile . It is a conjugate acid of 4-hydroxychlorothalonil(1-) .  It is also related to or classified as nitrile  . It is also related to or classified as trichlorophenols .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@@H](O)C=C[C@H]1[C@]6(O)C3</smiles> is Epicoccin I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CCC3=C(O)C2)C4=CC=CC=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CCC3=C(O)C2)C4=CC=CC=C4)CO</smiles> is Koaburanin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran.


The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1</smiles> is A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of coccidiostat . It has the role of antiprotozoal drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It has the role of EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is sulfanilamide . It is a conjugate acid of sulfadiazinate .    It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , substituted aniline , sulfonamide antibiotic .


The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCC</smiles> is N-Palmitoyl GABA. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC(=O)COS(O)(=O)=O</smiles> <smiles>OCC(=O)COS(O)(=O)=O</smiles> is glycerone sulfate. Its functional parent is dihydroxyacetone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as carbohydrate sulfate .


The molecule <smiles>S(=O)(=O)(O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@H](C(=O)O)C)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@@H]3O)=O)O)O</smiles> <smiles>S(=O)(=O)(O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2NC)C)O[C@@H]3C4=C(C(O)=C(C(=O)N[C@H](C(=O)O)C)C(=C4)C)C=5C(O)=C6C(=O)C=7C=C(OC)C=C(C7C(C6=CC5[C@@H]3O)=O)O)O</smiles> is Pradimicin S. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(=O)([C@@H](NC(=O)OCC=1C=CC=CC1)C(C)C)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)C</smiles> <smiles>C(=O)([C@@H](NC(=O)OCC=1C=CC=CC1)C(C)C)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)C</smiles> is A tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has the role of protease inhibitor . It has the role of apoptosis inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as tripeptide  . It is also related to or classified as carbamate ester .


The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> <smiles>FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl</smiles> is novaluron.  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , benzoylurea insecticide , monochlorobenzenes .


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2OC5)CCC(C4(C)C)=O)O)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2OC5)CCC(C4(C)C)=O)O)C</smiles> is Hebetaeltin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(C=NC(=C1)Cl)CN/C(/NC)=C\N(=O)=O</smiles> <smiles>C1=C(C=NC(=C1)Cl)CN/C(/NC)=C\N(=O)=O</smiles> is P-CH-clothianidin. It has the role of neonicotinoid insectide . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC</smiles> is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.


The molecule <smiles>OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C(O)=O</smiles> is 2,3,5-trichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of 2,3,5-trichloro-cis,cis-muconate(1-) . It is also related to or classified as trichloromuconic acid .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. Its functional parent is gossypetin .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone , monosaccharide derivative .


The molecule <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]</smiles> is androstane-3,17-diol. It is also related to or classified as 3-hydroxy steroid , 17-hydroxy steroid , androstanoid .


The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is the monoprotonated form of quinine, the predominant species at pH7.3. It has the role of antimalarial . It has the role of muscle relaxant . It is a conjugate acid of quinine . It is also related to or classified as organic cation , cinchona alkaloid .


The molecule <smiles>[H]OO[H]</smiles> <smiles>[H]OO[H]</smiles> is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has the role of bleaching agent . It has the role of emetic . It has the role of cofactor . It has the role of antimicrobial agent . It has the role of disinfectant . It has the role of genotoxin . It has the role of neurotoxin . It has the role of biomarker . It has the role of oxidising agent . It has the role of explosive . It has the role of GABA antagonist . It has the role of apoptosis inducer . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of hydrogenperoxide(1-) . It is also related to or classified as inorganic peroxide , reactive oxygen species .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Epicoccin O. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is 4-hydroxycinnamyl alcohol 4-beta-D-glucoside. Its functional parent is 4-hydroxycinnamyl alcohol . It is also related to or classified as cinnamyl alcohol beta-D-glucoside .


The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is a conjugate base of a (S)-imazamox. It is an enantiomer of a (R)-imazamox(1-).


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O</smiles> is Cyclo-(L-Tyrosyl-cis-4-hydroxy-D-proline. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OCC(O)CO)[C@H](O)CO</smiles> is A D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. Its functional parent is glycerol . Its functional parent is beta-D-galactofuranose . It is also related to or classified as D-galactosylglycerol .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])CO)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])CO)[H])C</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has the role of human urinary metabolite . Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 18-hydroxy steroid , androstanoid .


The molecule <smiles>[NH3+]CCCC[C@@H](C([O-])=O)N</smiles> <smiles>[NH3+]CCCC[C@@H](C([O-])=O)N</smiles> is primary zwitterion of L-Lysine present at the isoelectric point. It is a conjugate acid of L-lysinate . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1(C)[C@@H](\C=C2/CCSC2=O)[C@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1</smiles> <smiles>CC1(C)[C@@H](\C=C2/CCSC2=O)[C@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1</smiles> is A cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylic acid with the hydroxy group of (5-benzylfuran-3-yl)methanol. It is a pyrethroid ester insecticide used for the control of household pests, particularly houseflies, mosquitoes and cockroaches. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is (+)-cis-chrysanthemic acid . It is also related to or classified as furans , tetrahydrothiophenes , cyclopropanecarboxylate ester .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)CC(=O)C(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)CC(=O)C(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>NCC(N)=O</smiles> <smiles>NCC(N)=O</smiles> is glycinamide. It is also related to or classified as amino acid amide , glycine derivative .


The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@H]5O)CO</smiles> <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@H]5O)CO</smiles> is Limocitrin 3-sophoroside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)C5=C4CC[C@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of five isoprenoid units. It is also related to or classified as ubiquinones  .


The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H]([NH3+])C([O-])=O</smiles> is an optically active form of lysinium having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-lysine zwitterion . It is a conjugate acid of L-lysine . It is a conjugate acid of L-Lysine zwitterion . It is also related to or classified as lysinium(1+)  . It is also related to or classified as polar amino acid zwitterion  .


The molecule <smiles>O=C1C=CCCCCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> <smiles>O=C1C=CCCCCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> is Aspochalasin Z. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@@H]1C(O)[C@H](O)[C@@H](OC1C)OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is 8-Prenylquercetin 7,4'-dimethyl ether 3-rhamnosyl-(1->4)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=C([H])C(O)=O)C(O)=O</smiles> <smiles>[H]C(=C([H])C(O)=O)C(O)=O</smiles> is butenedioic acid. It is a conjugate acid of hydrogen butenedioate . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O</smiles> <smiles>OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O</smiles> is A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has the role of antioxidant . It has the role of antiviral agent . It has the role of plant metabolite . Its functional parent is quercetin .  It is also related to or classified as flavonols  . It is also related to or classified as hexahydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. It derives from a dodecanoic acid and a L-erythro-sphingosine.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO</smiles> is Lanceolin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has the role of mouse metabolite . It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> <smiles>N=1[C@@H](CC=2C=3C(NC2)=CC=CC3)C=[NH+][C@H](C1)C(C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>Cl[Mo--](Cl)(Cl)(Cl)(=O)=O</smiles> <smiles>Cl[Mo--](Cl)(Cl)(Cl)(=O)=O</smiles> is tetrachloro(dioxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity , chlorooxometallate anion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])C=O</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O)[H])C)[H])C=O</smiles> is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has the role of human urinary metabolite . Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one .  It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 19-oxo steroid , androstanoid .


The molecule <smiles>NCCCC[C@H](N)C([O-])=O</smiles> <smiles>NCCCC[C@H](N)C([O-])=O</smiles> is an optically active form of lysinate having L-configuration. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as lysinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is shikimate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)O)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)O)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> is JBIR-116.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .