mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C(=C\\CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C)/CCCC(C)(C)O</smiles> is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene.
The molecule <smiles>NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a phosphonomethyl group at position 4. It is also related to or classified as phenylalanine derivative, phosphoamino acid, aromatic amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl</smiles> is 2-(2-chloroanilino)-4-oxo-4-phenylbutanoic acid (2-oxo-2-thiophen-2-ylethyl) ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has the role of plant metabolite. Its functional parent is bayogenin.   It is also related to or classified as cellobioside . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-]</smiles> is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-).
The molecule <smiles>Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1</smiles> is N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C</smiles> is 3-Hydroxy-beta-lapachone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O</smiles> is 3-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O</smiles> is 6,6,6-trifluoro-5-hydroxy-1,5-diphenyl-1-hexen-3-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1</smiles> is L-beta-Homotyrosine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl</smiles> is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid.
The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A 4-azidophenylalanine that has L-configuration. It is used as a bioorthogonal click-chemistry reagent. It is also related to or classified as 4-azidophenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3</smiles> is Hispidulin acetate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid.
The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br</smiles> is N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Pebrellin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-).
The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4</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 the role of oxidized luciferins. Its functional parent is Renilla luciferin. It is a conjugate acid of oxidized Renilla luciferin(1-). It is also related to or classified as phenols . It is also related to or classified as pyrazines, aromatic amide.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.
The molecule <smiles>[H]C(=O)NNC(=O)c1ccccc1O</smiles> is N'-formyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O</smiles> is thevetin A. Its functional parent is cannogenin. It is also related to or classified as gentiobiosylthevetoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2S,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)O)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate.
The molecule <smiles>CC\C=C\C=C\C=C\C=C\CCCCCCCC(O)=O</smiles> is the all-trans- isomer of parinaric acid. It is a conjugate acid of trans-parinarate. It is also related to or classified as parinaric acid .
The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine.
The molecule <smiles>CC(=O)NNC(=O)c1ccccc1O</smiles> is N'-acetyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4</smiles> is (2S)-2-[[oxo-[5-[oxo-(4-phenyl-1-piperazinyl)methyl]-1H-imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as phenylalanine derivative.
The molecule <smiles>[O-]C(=O)C1=CC=C(C=C1O)C</smiles> is 4-methylsalicylate. Its functional parent is salicylate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is alpha-D-galactose.   It is also related to or classified as alpha-D-galactoside . It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(=O)OCCCOC(=O)C</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1</smiles> is A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. Its functional parent is pteroic acid. It is a conjugate acid of 7,8-dihydropteroate. It is also related to or classified as pteroic acids.
The molecule <smiles>OC1C=CC=CC1(O)C(O)=O</smiles> is 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of 1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is also related to or classified as cyclohexadienecarboxylic acid.
The molecule <smiles>[NH4+].[N+](=O)([O-])[O-]</smiles> is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt.
The molecule <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)CO</smiles> is Fumigatoside E. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-alpha-D-muramic acid. It is a conjugate acid of N-acetyl-alpha-muramate. It is also related to or classified as N-acetyl-D-muramic acid .
The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is aldehydo-D-ribose. It is also related to or classified as D-ribose . It is also related to or classified as aldehydo-ribose .
The molecule <smiles>[O]OP([O-])([O-])=O</smiles> is (dioxido)trioxidophosphate(.2-). It is also related to or classified as phosphorus oxoanion, inorganic radical anion, divalent inorganic anion.
The molecule <smiles>CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4</smiles> is 2-methyl-5-oxo-7-thiophen-2-yl-4-(3-thiophenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester .
The molecule <smiles>CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has the role of plant metabolite.  It is also related to or classified as sapogenin . It is also related to or classified as pentol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>SS[S-]</smiles> is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-).
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. 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 octadec-9-enoate .
The molecule <smiles>[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O</smiles> is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of coenzyme. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is pyridoxal. It is a conjugate acid of pyridoxal 5'-phosphate(2-). It is also related to or classified as methylpyridines, vitamin B6 phosphate, monohydroxypyridine, pyridinecarbaldehyde.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O</smiles> is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as organosulfate oxoanion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OP(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite.
The molecule <smiles>CCCCCCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as omega-methyl fatty acid anion . It is also related to or classified as fatty acid anion 16:0 . It is also related to or classified as 2-saturated fatty acid anion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(6-O-acetyl-beta-glucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12CC[C@H](C1)C(C2=O)(C)C</smiles> is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.
The molecule <smiles>CCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has the role of mammalian metabolite. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as fatty acid anion 17:0 . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl</smiles> is 5-[3-(2-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is Syringetin-3-O-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[8-hydroxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)[O-])[O-])[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E.
The molecule <smiles>O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl</smiles> is N-[[5-chloro-1-(2-chlorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]carbamic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14348. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)O)O)O</smiles> is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-).
The molecule <smiles>CCCCCCC([O-])=O</smiles> is A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has the role of plant metabolite.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C(CCCC/C=C/C(=O)O)CCCCO</smiles> is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.
The molecule <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C</smiles> is A trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has the role of ionophore. It has the role of mycotoxin. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antibiotic insecticide. It has the role of P450 inhibitor. It has the role of apoptosis inhibitor. It has the role of fungal metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>FCCCCCCCCCCCCCC(O)=O</smiles> is 14-fluoro-myristic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as fluoro fatty acid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO</smiles> is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid.  An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is also related to or classified as aryl sulfide, organic nitrate salt, imidazole antifungal drug, conazole antifungal drug, imidazoles.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5</smiles> is N-[(2R,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Pentadecylic acid(d3). It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>CCCCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.
The molecule <smiles>CC1=NN(C(=C1C=NNC(=O)CNC2=CC=CC=C2F)Cl)CC3=CC=C(C=C3)Cl</smiles> is N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methyl-4-pyrazolyl]methylideneamino]-2-(2-fluoroanilino)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OCC(O)CO)CO</smiles> is A galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is glycerol.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as galactosylglycerol.